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

2017-09-13 08:54:02 UTC

Update Date

2021-09-14 15:16:47 UTC

HMDB ID

HMDB0126637

Secondary Accession Numbers

None

Metabolite Identification

Common Name

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

Description

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

Structure

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

HMDB0126637
     RDKit          3D
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
 38 39  0  0  0  0  0  0  0  0999 V2000
    3.7480   -0.5055   -3.6098 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3922   -0.2575   -2.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7723   -0.1782   -2.6828 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7064   -0.0622   -1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4217    0.2116   -0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    0.3994    1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5309    0.6767    2.2308 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    0.3263    1.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8624    0.5254    2.4629 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6785    0.0502    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3835   -0.0405    0.0879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8665   -0.0608    0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6325    0.9515   -0.1699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712    1.1916    0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6169    2.1669   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7317    2.5635    0.2936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2054    2.6669   -1.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6033   -0.0562    0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9337    0.1350    0.3549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0486   -1.1721   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3405   -0.9163   -1.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5829   -1.3787    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3655   -2.2364    1.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531   -0.1378   -1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3194   -0.8579   -2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4856    0.2755   -0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5234    0.7534    2.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9051    0.5041    2.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    0.1379    1.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5303    1.5748    1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9977    2.0883   -2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6481   -0.3688    1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4971    0.4664    1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5823   -2.1052    0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6126   -1.2398   -1.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456   -1.7299   -0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3251   -1.7520    2.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7699   -0.3511   -2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 10 24  2  0
 24  4  1  0
 22 12  1  0
  3 25  1  0
  5 26  1  0
  7 27  1  0
  9 28  1  0
 12 29  1  0
 14 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
 24 38  1  0
M  END


  Mrv1652308201908172D          

 24 25  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  3  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 14  4  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 11  2  0  0  0  0
 20 11  1  0  0  0  0
 21 12  2  0  0  0  0
 22 12  1  0  0  0  0
 23  5  1  0  0  0  0
 23 13  1  0  0  0  0
 24 10  1  0  0  0  0
 24 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0126637

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
WGYCQDRFPFTOJY-UHFFFAOYSA-N

> <FORMULA>
C13H14O11

> <MOLECULAR_WEIGHT>
346.244

> <EXACT_MASS>
346.053611271

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
29.998656622343994

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
-1.2276607963333332

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9496170791643865

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.617313959130965

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279860288196

> <JCHEM_POLAR_SURFACE_AREA>
194.20999999999995

> <JCHEM_REFRACTIVITY>
71.2687

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.46e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0126637
     RDKit          3D
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
 38 39  0  0  0  0  0  0  0  0999 V2000
    3.7480   -0.5055   -3.6098 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3922   -0.2575   -2.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7723   -0.1782   -2.6828 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7064   -0.0622   -1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4217    0.2116   -0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    0.3994    1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5309    0.6767    2.2308 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    0.3263    1.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8624    0.5254    2.4629 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6785    0.0502    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3835   -0.0405    0.0879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8665   -0.0608    0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6325    0.9515   -0.1699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712    1.1916    0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6169    2.1669   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7317    2.5635    0.2936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2054    2.6669   -1.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6033   -0.0562    0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9337    0.1350    0.3549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0486   -1.1721   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3405   -0.9163   -1.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5829   -1.3787    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3655   -2.2364    1.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531   -0.1378   -1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3194   -0.8579   -2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4856    0.2755   -0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5234    0.7534    2.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9051    0.5041    2.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    0.1379    1.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5303    1.5748    1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9977    2.0883   -2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6481   -0.3688    1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4971    0.4664    1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5823   -2.1052    0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6126   -1.2398   -1.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456   -1.7299   -0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3251   -1.7520    2.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7699   -0.3511   -2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 10 24  2  0
 24  4  1  0
 22 12  1  0
  3 25  1  0
  5 26  1  0
  7 27  1  0
  9 28  1  0
 12 29  1  0
 14 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
 24 38  1  0
M  END

HEADER    PROTEIN                                 20-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-AUG-19         0                                  
HETATM    1  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.668   3.850   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      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1    3    4                                                       
CONECT    2    3    5                                                       
CONECT    3    1    2   11                                                  
CONECT    4    1    6   14                                                  
CONECT    5    2    6   23                                                  
CONECT    6    4    5   15                                                  
CONECT    7    8    9   16                                                  
CONECT    8    7   10   17                                                  
CONECT    9    7   13   18                                                  
CONECT   10    8   12   24                                                  
CONECT   11    3   19   20                                                  
CONECT   12   10   21   22                                                  
CONECT   13    9   23   24                                                  
CONECT   14    4                                                            
CONECT   15    6                                                            
CONECT   16    7                                                            
CONECT   17    8                                                            
CONECT   18    9                                                            
CONECT   19   11                                                            
CONECT   20   11                                                            
CONECT   21   12                                                            
CONECT   22   12                                                            
CONECT   23    5   13                                                       
CONECT   24   10   13                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0126637
HETATM    1  O1  UNL     1       3.748  -0.506  -3.610  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.392  -0.257  -2.568  1.00  0.00           C  
HETATM    3  O2  UNL     1       5.772  -0.178  -2.683  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.706  -0.062  -1.292  1.00  0.00           C  
HETATM    5  C3  UNL     1       4.422   0.212  -0.143  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.799   0.399   1.070  1.00  0.00           C  
HETATM    7  O3  UNL     1       4.531   0.677   2.231  1.00  0.00           O  
HETATM    8  C5  UNL     1       2.426   0.326   1.214  1.00  0.00           C  
HETATM    9  O4  UNL     1       1.862   0.525   2.463  1.00  0.00           O  
HETATM   10  C6  UNL     1       1.678   0.050   0.065  1.00  0.00           C  
HETATM   11  O5  UNL     1       0.383  -0.040   0.088  1.00  0.00           O  
HETATM   12  C7  UNL     1      -0.866  -0.061   0.459  1.00  0.00           C  
HETATM   13  O6  UNL     1      -1.632   0.951  -0.170  1.00  0.00           O  
HETATM   14  C8  UNL     1      -2.771   1.192   0.564  1.00  0.00           C  
HETATM   15  C9  UNL     1      -3.617   2.167  -0.166  1.00  0.00           C  
HETATM   16  O7  UNL     1      -4.732   2.563   0.294  1.00  0.00           O  
HETATM   17  O8  UNL     1      -3.205   2.667  -1.371  1.00  0.00           O  
HETATM   18  C10 UNL     1      -3.603  -0.056   0.771  1.00  0.00           C  
HETATM   19  O9  UNL     1      -4.934   0.135   0.355  1.00  0.00           O  
HETATM   20  C11 UNL     1      -3.049  -1.172  -0.093  1.00  0.00           C  
HETATM   21  O10 UNL     1      -3.340  -0.916  -1.423  1.00  0.00           O  
HETATM   22  C12 UNL     1      -1.583  -1.379   0.100  1.00  0.00           C  
HETATM   23  O11 UNL     1      -1.365  -2.236   1.155  1.00  0.00           O  
HETATM   24  C13 UNL     1       2.353  -0.138  -1.169  1.00  0.00           C  
HETATM   25  H1  UNL     1       6.319  -0.858  -2.153  1.00  0.00           H  
HETATM   26  H2  UNL     1       5.486   0.276  -0.217  1.00  0.00           H  
HETATM   27  H3  UNL     1       5.523   0.753   2.251  1.00  0.00           H  
HETATM   28  H4  UNL     1       0.905   0.504   2.717  1.00  0.00           H  
HETATM   29  H5  UNL     1      -1.040   0.138   1.557  1.00  0.00           H  
HETATM   30  H6  UNL     1      -2.530   1.575   1.599  1.00  0.00           H  
HETATM   31  H7  UNL     1      -2.998   2.088  -2.171  1.00  0.00           H  
HETATM   32  H8  UNL     1      -3.648  -0.369   1.835  1.00  0.00           H  
HETATM   33  H9  UNL     1      -5.497   0.466   1.100  1.00  0.00           H  
HETATM   34  H10 UNL     1      -3.582  -2.105   0.225  1.00  0.00           H  
HETATM   35  H11 UNL     1      -2.613  -1.240  -1.982  1.00  0.00           H  
HETATM   36  H12 UNL     1      -1.146  -1.730  -0.861  1.00  0.00           H  
HETATM   37  H13 UNL     1      -1.325  -1.752   2.013  1.00  0.00           H  
HETATM   38  H14 UNL     1       1.770  -0.351  -2.054  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   25
CONECT    4    5    5   24
CONECT    5    6   26
CONECT    6    7    8    8
CONECT    7   27
CONECT    8    9   10
CONECT    9   28
CONECT   10   11   24   24
CONECT   11   12
CONECT   12   13   22   29
CONECT   13   14
CONECT   14   15   18   30
CONECT   15   16   16   17
CONECT   17   31
CONECT   18   19   20   32
CONECT   19   33
CONECT   20   21   22   34
CONECT   21   35
CONECT   22   23   36
CONECT   23   37
CONECT   24   38
END

HMDB0126637
     RDKit          3D
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
 38 39  0  0  0  0  0  0  0  0999 V2000
    3.7480   -0.5055   -3.6098 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3922   -0.2575   -2.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7723   -0.1782   -2.6828 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7064   -0.0622   -1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4217    0.2116   -0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    0.3994    1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5309    0.6767    2.2308 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    0.3263    1.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8624    0.5254    2.4629 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6785    0.0502    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3835   -0.0405    0.0879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8665   -0.0608    0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6325    0.9515   -0.1699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712    1.1916    0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6169    2.1669   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7317    2.5635    0.2936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2054    2.6669   -1.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6033   -0.0562    0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9337    0.1350    0.3549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0486   -1.1721   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3405   -0.9163   -1.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5829   -1.3787    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3655   -2.2364    1.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531   -0.1378   -1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3194   -0.8579   -2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4856    0.2755   -0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5234    0.7534    2.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9051    0.5041    2.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    0.1379    1.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5303    1.5748    1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9977    2.0883   -2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6481   -0.3688    1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4971    0.4664    1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5823   -2.1052    0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6126   -1.2398   -1.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456   -1.7299   -0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3251   -1.7520    2.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7699   -0.3511   -2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 10 24  2  0
 24  4  1  0
 22 12  1  0
  3 25  1  0
  5 26  1  0
  7 27  1  0
  9 28  1  0
 12 29  1  0
 14 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
 24 38  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

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

Chemical Formula

C₁₃H₁₄O₁₁

Average Molecular Weight

346.244

Monoisotopic Molecular Weight

346.053611271

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

WGYCQDRFPFTOJY-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
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Gallic acid or derivatives
Hexose monosaccharide
Dihydroxybenzoic acid
O-glycosyl compound
Glycosyl compound
Hydroxybenzoic acid
Benzoic acid or derivatives
Benzoic acid
Benzoyl
Phenoxy compound
Catechol
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Phenol
Pyran
Benzenoid
Hydroxy acid
Monosaccharide
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Oxane
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

Not Available

Urine (PMID: 32966057)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Source

Endogenous

Endogenous (HMDB: HMDB0126637)

Plant

Plant (HMDB: HMDB0126637)

Exogenous

Food

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0126637)

Coffee and coffee product

Coffee product

Coffee products (HMDB: HMDB0126637)

Tea

Tea products (HMDB: HMDB0126637)

Fat and oil

Olive oil (HMDB: HMDB0126637)

Fruit

Fruits (HMDB: HMDB0126637)

Vegetable

Vegetables (HMDB: HMDB0126637)

Legumes (HMDB: HMDB0126637)

Cereal and cereal product

Cereal product

Whole grain cereal products (HMDB: HMDB0126637)

Nut

Nuts (HMDB: HMDB0126637)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0126637)

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	0.26	ALOGPS
logP	-1.2	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	2.62	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	194.21 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	71.27 m³·mol⁻¹	ChemAxon
Polarizability	30 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	179.734	31661259
DarkChem	[M-H]-	176.795	31661259
DeepCCS	[M+H]+	170.645	30932474
DeepCCS	[M-H]-	168.287	30932474
DeepCCS	[M-2H]-	201.436	30932474
DeepCCS	[M+Na]+	176.738	30932474
AllCCS	[M+H]+	176.3	32859911
AllCCS	[M+H-H2O]+	173.3	32859911
AllCCS	[M+NH4]+	179.1	32859911
AllCCS	[M+Na]+	179.9	32859911
AllCCS	[M-H]-	170.8	32859911
AllCCS	[M+Na-2H]-	170.5	32859911
AllCCS	[M+HCOO]-	170.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	OC1C(O)C(OC2=CC(=CC(O)=C2O)C(O)=O)OC(C1O)C(O)=O	4874.6	Standard polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	OC1C(O)C(OC2=CC(=CC(O)=C2O)C(O)=O)OC(C1O)C(O)=O	3104.6	Standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	OC1C(O)C(OC2=CC(=CC(O)=C2O)C(O)=O)OC(C1O)C(O)=O	3007.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #1	C[Si](C)(C)OC1C(O)C(OC2=CC(C(=O)O)=CC(O)=C2O)OC(C(=O)O)C1O	3240.0	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #2	C[Si](C)(C)OC1C(OC2=CC(C(=O)O)=CC(O)=C2O)OC(C(=O)O)C(O)C1O	3246.3	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(C(=O)O)C(O)C(O)C2O)=C1O	3223.4	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #4	C[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1OC(C(=O)O)C(O)C(O)C1O	3158.6	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #5	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2OC(C(=O)O)C(O)C(O)C2O)=C1	3231.4	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #6	C[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC(C(=O)O)=CC(O)=C2O)C(O)C1O	3229.9	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #7	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC(O)=C2O)C(O)C(O)C1O	3223.4	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #1	C[Si](C)(C)OC1C(OC2=CC(C(=O)O)=CC(O)=C2O)OC(C(=O)O)C(O)C1O[Si](C)(C)C	3174.9	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #10	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC(O)=C2O)C(O[Si](C)(C)C)C(O)C1O	3163.8	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #11	C[Si](C)(C)OC1C(OC2=CC(C(=O)O)=CC(O)=C2O)OC(C(=O)O)C(O[Si](C)(C)C)C1O	3158.8	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #12	C[Si](C)(C)OC(=O)C1=CC(OC2OC(C(=O)O)C(O)C(O)C2O)=C(O)C(O[Si](C)(C)C)=C1	3151.2	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #13	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC(O[Si](C)(C)C)=C2O)C(O)C(O)C1O	3144.8	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)=C1O	3146.1	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(C(=O)O)C(O)C(O)C2O)=C1O[Si](C)(C)C	3117.6	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #16	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(OC2OC(C(=O)O)C(O)C(O)C2O)=C1	3084.2	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #17	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC(O)=C2O[Si](C)(C)C)C(O)C(O)C1O	3090.6	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #18	C[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O	3086.5	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #19	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O)=C1	3132.1	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)=C1	3123.3	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #20	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)=C1	3131.4	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #21	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC(O)=C2O)C(O)C(O)C1O[Si](C)(C)C	3143.7	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)=C1O	3138.3	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #4	C[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O	3080.5	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #5	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC(O)=C2O)C(O)C(O[Si](C)(C)C)C1O	3147.8	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #6	C[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC(C(=O)O)=CC(O)=C2O)C(O)C1O[Si](C)(C)C	3159.8	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #7	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)=C1	3149.4	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #8	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)=C1O	3155.1	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #9	C[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C	3097.8	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3061.8	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #10	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC(O[Si](C)(C)C)=C2O)C(O)C(O[Si](C)(C)C)C1O	3061.0	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #11	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1O	3111.2	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #12	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)=C1O[Si](C)(C)C	3059.1	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #13	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC(O)=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3014.6	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #14	C[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3057.1	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #15	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC(O)=C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3096.6	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #16	C[Si](C)(C)OC(=O)C1=CC(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1	3060.6	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #17	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)=C1	3002.8	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #18	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1	3043.7	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #19	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	3063.2	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O	3130.8	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #20	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC(O[Si](C)(C)C)=C2O)C(O[Si](C)(C)C)C(O)C1O	3103.3	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #21	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1O	3122.8	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #22	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	3085.7	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #23	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC(O)=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3057.6	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #24	C[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3070.5	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #25	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC(O)=C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3114.2	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #26	C[Si](C)(C)OC(=O)C1=CC(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O)=C(O)C(O[Si](C)(C)C)=C1	3024.4	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #27	C[Si](C)(C)OC(=O)C1=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)=C(O)C(O[Si](C)(C)C)=C1	3044.5	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #28	C[Si](C)(C)OC(=O)C1=CC(OC2OC(C(=O)O)C(O)C(O)C2O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3006.0	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #29	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)C(O)C(O)C1O	3062.6	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #3	C[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3070.8	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #30	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC(O[Si](C)(C)C)=C2O)C(O)C(O)C1O[Si](C)(C)C	3087.4	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #31	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)=C1O[Si](C)(C)C	3079.2	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #32	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O)=C1	2962.1	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #33	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)=C1	2987.3	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #34	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC(O)=C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3040.3	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #35	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1	3031.5	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #4	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC(O)=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3113.4	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #5	C[Si](C)(C)OC1C(OC2=CC(C(=O)O)=CC(O)=C2O)OC(C(=O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3152.6	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #6	C[Si](C)(C)OC(=O)C1=CC(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)=C(O)C(O[Si](C)(C)C)=C1	3043.8	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #7	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)=C1	3004.4	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #8	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1	2993.2	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #9	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	3045.0	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1	3030.4	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC(O)=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3125.2	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #11	C[Si](C)(C)OC(=O)C1=CC(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C(O)C(O[Si](C)(C)C)=C1	2973.4	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #12	C[Si](C)(C)OC(=O)C1=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C(O)C(O[Si](C)(C)C)=C1	3023.9	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #13	C[Si](C)(C)OC(=O)C1=CC(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2985.3	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #14	C[Si](C)(C)OC(=O)C1=CC(O)=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	2939.1	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #15	C[Si](C)(C)OC(=O)C1=CC(O)=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	2989.7	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #16	C[Si](C)(C)OC(=O)C1=CC(O)=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	2982.0	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #17	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3001.4	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #18	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC(O[Si](C)(C)C)=C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3062.2	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #19	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1O[Si](C)(C)C	3070.2	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC(O)=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	3000.9	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #20	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC(O)=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3030.5	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #21	C[Si](C)(C)OC(=O)C1=CC(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1	2985.7	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #22	C[Si](C)(C)OC(=O)C1=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1	3037.7	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #23	C[Si](C)(C)OC(=O)C1=CC(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2997.7	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #24	C[Si](C)(C)OC(=O)C1=CC(O)=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	2964.5	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #25	C[Si](C)(C)OC(=O)C1=CC(O)=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	3008.1	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #26	C[Si](C)(C)OC(=O)C1=CC(O)=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	3026.6	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #27	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3058.1	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #28	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC(O[Si](C)(C)C)=C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3084.9	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #29	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	3085.1	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC(O)=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	3003.6	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #30	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC(O)=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3054.1	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #31	C[Si](C)(C)OC(=O)C1=CC(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C(O)C(O[Si](C)(C)C)=C1	2975.9	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #32	C[Si](C)(C)OC(=O)C1=CC(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2934.1	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #33	C[Si](C)(C)OC(=O)C1=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2983.6	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #34	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3036.4	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #35	C[Si](C)(C)OC(=O)C1=CC(O)=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	2952.2	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)C1=CC(O)=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	3058.0	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #5	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC(O[Si](C)(C)C)=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3072.1	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O	3121.7	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	3076.8	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC(O)=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3045.2	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #9	C[Si](C)(C)OC1=C(O)C=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	3082.8	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1	2977.8	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #10	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC(O)=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3070.8	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #11	C[Si](C)(C)OC(=O)C1=CC(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C(O)C(O[Si](C)(C)C)=C1	2968.6	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #12	C[Si](C)(C)OC(=O)C1=CC(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2939.6	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #13	C[Si](C)(C)OC(=O)C1=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3000.1	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #14	C[Si](C)(C)OC(=O)C1=CC(O)=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	2956.2	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #15	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3041.5	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #16	C[Si](C)(C)OC(=O)C1=CC(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1	3008.5	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #17	C[Si](C)(C)OC(=O)C1=CC(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2962.7	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #18	C[Si](C)(C)OC(=O)C1=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3023.9	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #19	C[Si](C)(C)OC(=O)C1=CC(O)=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	2992.2	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1	3030.5	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #20	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3085.1	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #21	C[Si](C)(C)OC(=O)C1=CC(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2949.2	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3004.4	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)C1=CC(O)=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	2970.6	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)C1=CC(O)=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	3008.5	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #6	C[Si](C)(C)OC(=O)C1=CC(O)=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	3029.1	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #7	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3064.4	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #8	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC(O[Si](C)(C)C)=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3094.8	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #9	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	3107.5	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1	2990.5	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,6TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC(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)C(O[Si](C)(C)C)=C1	2972.6	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,6TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC(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)C(O[Si](C)(C)C)=C1	2990.4	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,6TMS,isomer #4	C[Si](C)(C)OC(=O)C1=CC(O)=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	2983.2	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,6TMS,isomer #5	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3074.8	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,6TMS,isomer #6	C[Si](C)(C)OC(=O)C1=CC(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)C(O[Si](C)(C)C)=C1	2972.1	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,6TMS,isomer #7	C[Si](C)(C)OC(=O)C1=CC(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)C(O[Si](C)(C)C)=C1	2995.5	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,7TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2988.8	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-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(O)=C2O)OC(C(=O)O)C1O	3510.8	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(C(=O)O)=CC(O)=C2O)OC(C(=O)O)C(O)C1O	3514.1	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(C(=O)O)C(O)C(O)C2O)=C1O	3506.1	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1OC(C(=O)O)C(O)C(O)C1O	3456.4	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2OC(C(=O)O)C(O)C(O)C2O)=C1	3512.8	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC(C(=O)O)=CC(O)=C2O)C(O)C1O	3493.4	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC(O)=C2O)C(O)C(O)C1O	3504.1	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(C(=O)O)=CC(O)=C2O)OC(C(=O)O)C(O)C1O[Si](C)(C)C(C)(C)C	3658.2	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC(O)=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3621.9	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(C(=O)O)=CC(O)=C2O)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O	3634.2	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(OC2OC(C(=O)O)C(O)C(O)C2O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	3623.4	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C2O)C(O)C(O)C1O	3591.7	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1O	3607.9	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(C(=O)O)C(O)C(O)C2O)=C1O[Si](C)(C)C(C)(C)C	3554.2	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O)C(O)C(O)C2O)=C1	3573.2	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC(O)=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3555.3	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3559.4	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1	3585.5	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3620.2	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	3596.5	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC(O)=C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3612.1	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1O	3626.1	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3582.8	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC(O)=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3602.9	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC(C(=O)O)=CC(O)=C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3630.0	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3618.4	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1O	3631.6	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3581.7	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=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	3718.0	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-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(O[Si](C)(C)C(C)(C)C)=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3743.2	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1O	3736.0	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1O[Si](C)(C)C(C)(C)C	3716.9	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC(O)=C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3713.8	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=C(O)C=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	3700.5	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC(O)=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3718.7	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	3737.1	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=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	3698.4	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=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	3686.6	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=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	3705.1	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1O	3757.5	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3720.6	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1O	3742.1	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3705.4	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC(O)=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3697.6	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=C(O)C=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	3708.4	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC(O)=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3743.0	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	3717.1	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	3727.4	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(OC2OC(C(=O)O)C(O)C(O)C2O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3690.5	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3679.2	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(O)C=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	3722.8	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3717.0	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1O[Si](C)(C)C(C)(C)C	3695.5	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=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	3681.7	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=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	3691.7	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC(O)=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3686.5	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=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	3680.4	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC(O)=C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3729.5	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(C(=O)O)=CC(O)=C2O)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3759.7	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	3776.3	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=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	3740.4	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=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	3711.3	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=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	3701.3	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(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)C(O[Si](C)(C)C(C)(C)C)=C1	3898.0	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-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(O)=C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3872.9	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(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)C(O[Si](C)(C)C(C)(C)C)=C1	3888.5	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(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)C(O[Si](C)(C)C(C)(C)C)=C1	3892.4	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(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)C(O[Si](C)(C)C(C)(C)C)=C1	3855.1	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=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	3857.6	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=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	3858.8	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=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	3853.7	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3849.9	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3890.9	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1O[Si](C)(C)C(C)(C)C	3856.5	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=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	3872.5	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC(O)=C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3873.4	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(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)C(O[Si](C)(C)C(C)(C)C)=C1	3860.9	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(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)C(O[Si](C)(C)C(C)(C)C)=C1	3886.5	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(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)C(O[Si](C)(C)C(C)(C)C)=C1	3833.5	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=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	3828.1	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=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	3862.0	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=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	3864.9	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC(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)C(O)C1O	3858.1	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3905.4	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3872.2	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=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	3844.6	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC(O)=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3896.7	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(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)C(O[Si](C)(C)C(C)(C)C)=C1	3866.2	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(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)C(O[Si](C)(C)C(C)(C)C)=C1	3800.1	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(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)C(O[Si](C)(C)C(C)(C)C)=C1	3819.8	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3845.7	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=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	3830.4	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=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	3836.4	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3896.5	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1O	3882.8	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3876.0	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC(O)=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3881.3	Semi standard non polar	33892256
6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=C(O)C=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	3869.9	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-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (4 TMS) - 70eV, Positive	splash10-00xr-2241269000-3cfdbce249ee29678906	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6r-9243000000-03ffaf673a4a09303543	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(5-carboxy-2,3-dihydroxyphenoxy)-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-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Positive-QTOF	splash10-0fi0-0908000000-fe11dfba53e5993620dd	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Positive-QTOF	splash10-0umi-0901000000-01d3c98f3e68fc8ae202	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Positive-QTOF	splash10-0umi-1900000000-5f3e63290ae5f77a67c8	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Negative-QTOF	splash10-0fr2-1829000000-136e8545e6bc17f9d2ec	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Negative-QTOF	splash10-016r-1922000000-af89563fe7d3e8fc70d5	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Negative-QTOF	splash10-016r-2900000000-4d6f997c2bbf761fdaae	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Negative-QTOF	splash10-0g2a-0907000000-d6bc1abf0b7450bfa227	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Negative-QTOF	splash10-0100-1900000000-756a4eca0d3865c96fc4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Negative-QTOF	splash10-01dm-7910000000-d2921c26c7d408f03a98	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Positive-QTOF	splash10-004j-0409000000-48db09e96d2290710ed5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Positive-QTOF	splash10-0fi0-0913000000-83ef42c260ebfafee8be	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Positive-QTOF	splash10-0fir-4920000000-3b477d996da10c8b139a	2021-09-22	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131833021

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-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (HMDB0126637)

MOL for HMDB0126637 (6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for HMDB0126637 (6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for HMDB0126637 (6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for HMDB0126637 (6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for HMDB0126637 (6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for HMDB0126637 (6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for HMDB0126637 (6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for HMDB0126637 (6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for HMDB0126637 (6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for HMDB0126637 (6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra