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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-09-17 16:25:28 UTC

Update Date

2021-09-14 15:16:47 UTC

HMDB ID

HMDB0132498

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Description

6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 6--3,4,5-trihydroxyoxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-(4-hydroxyphenyl)acetic acid. 6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). This aromatic-OH-glucuronidation occurs in humans. It is generated by UDP-glucuronosyltransferase 1-1 (P22309) enzyme via an aromatic-OH-glucuronidation reaction.

Structure

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

HMDB0132498
     RDKit          3D
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
 39 40  0  0  0  0  0  0  0  0999 V2000
    5.3901   -1.1997   -0.4795 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9764   -0.2862    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3468   -0.3031    0.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2027    0.8172    0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7435    0.6775    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9183    0.0103    1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5503   -0.1138    1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9519    0.4253    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714    0.3658   -0.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4153   -0.2444    0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923   -1.2871   -0.3725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2477   -1.4928   -0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6210   -2.7360   -0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8214   -3.1038   -0.9631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7045   -3.5318   -1.6260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9166   -0.3268   -0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2670   -0.5861   -1.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5780    0.9166   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4136    1.9433   -1.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4323    0.7985    0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083    2.0665    0.8093 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8040    1.1019   -0.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1571    1.2231   -0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8171    0.2845    0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544    1.7889    0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4422    0.8297    1.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3718   -0.4248    2.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9472   -0.6358    1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9921   -0.7002    1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5266   -1.5177    0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5922   -4.4856   -1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4693   -0.2688   -1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8104   -0.0370   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5183    1.1983    0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0146    2.7464   -0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7975    0.6010    1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1606    2.1908    0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831    1.5465   -1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8143    1.7490   -1.3227 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  8 22  1  0
 22 23  2  0
 23  5  1  0
 20 10  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  6 27  1  0
  7 28  1  0
 10 29  1  0
 12 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 21 37  1  0
 22 38  1  0
 23 39  1  0
M  END


  Mrv1652308221904132D          

 23 24  0  0  0  0            999 V2000
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 15  8  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 13  2  0  0  0  0
 21 13  1  0  0  0  0
 22  7  1  0  0  0  0
 22 14  1  0  0  0  0
 23 12  1  0  0  0  0
 23 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0132498

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H16O9/c15-8(16)5-6-1-3-7(4-2-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-4,9-12,14,17-19H,5H2,(H,15,16)(H,20,21)

> <INCHI_KEY>
DPTGYOOHBJLCOL-UHFFFAOYSA-N

> <FORMULA>
C14H16O9

> <MOLECULAR_WEIGHT>
328.273

> <EXACT_MASS>
328.079432095

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
30.4365104684148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.52

> <JCHEM_LOGP>
-0.6403647716666662

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.769644203975092

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.088598510943469

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826761377061

> <JCHEM_POLAR_SURFACE_AREA>
153.74999999999997

> <JCHEM_REFRACTIVITY>
71.3583

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0132498
     RDKit          3D
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
 39 40  0  0  0  0  0  0  0  0999 V2000
    5.3901   -1.1997   -0.4795 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9764   -0.2862    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3468   -0.3031    0.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2027    0.8172    0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7435    0.6775    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9183    0.0103    1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5503   -0.1138    1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9519    0.4253    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714    0.3658   -0.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4153   -0.2444    0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923   -1.2871   -0.3725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2477   -1.4928   -0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6210   -2.7360   -0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8214   -3.1038   -0.9631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7045   -3.5318   -1.6260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9166   -0.3268   -0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2670   -0.5861   -1.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5780    0.9166   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4136    1.9433   -1.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4323    0.7985    0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083    2.0665    0.8093 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8040    1.1019   -0.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1571    1.2231   -0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8171    0.2845    0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544    1.7889    0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4422    0.8297    1.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3718   -0.4248    2.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9472   -0.6358    1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9921   -0.7002    1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5266   -1.5177    0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5922   -4.4856   -1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4693   -0.2688   -1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8104   -0.0370   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5183    1.1983    0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0146    2.7464   -0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7975    0.6010    1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1606    2.1908    0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831    1.5465   -1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8143    1.7490   -1.3227 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  8 22  1  0
 22 23  2  0
 23  5  1  0
 20 10  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  6 27  1  0
  7 28  1  0
 10 29  1  0
 12 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 21 37  1  0
 22 38  1  0
 23 39  1  0
M  END

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

COMPND    HMDB0132498
HETATM    1  O1  UNL     1       5.390  -1.200  -0.479  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.976  -0.286   0.131  1.00  0.00           C  
HETATM    3  O2  UNL     1       7.347  -0.303   0.259  1.00  0.00           O  
HETATM    4  C2  UNL     1       5.203   0.817   0.719  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.743   0.678   0.488  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.918   0.010   1.363  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.550  -0.114   1.134  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.952   0.425   0.019  1.00  0.00           C  
HETATM    9  O3  UNL     1      -0.371   0.366  -0.306  1.00  0.00           O  
HETATM   10  C7  UNL     1      -1.415  -0.244   0.401  1.00  0.00           C  
HETATM   11  O4  UNL     1      -1.892  -1.287  -0.372  1.00  0.00           O  
HETATM   12  C8  UNL     1      -3.248  -1.493  -0.248  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.621  -2.736  -0.957  1.00  0.00           C  
HETATM   14  O5  UNL     1      -4.821  -3.104  -0.963  1.00  0.00           O  
HETATM   15  O6  UNL     1      -2.704  -3.532  -1.626  1.00  0.00           O  
HETATM   16  C10 UNL     1      -3.917  -0.327  -0.964  1.00  0.00           C  
HETATM   17  O7  UNL     1      -5.267  -0.586  -1.011  1.00  0.00           O  
HETATM   18  C11 UNL     1      -3.578   0.917  -0.191  1.00  0.00           C  
HETATM   19  O8  UNL     1      -3.414   1.943  -1.134  1.00  0.00           O  
HETATM   20  C12 UNL     1      -2.432   0.799   0.726  1.00  0.00           C  
HETATM   21  O9  UNL     1      -1.808   2.067   0.809  1.00  0.00           O  
HETATM   22  C13 UNL     1       1.804   1.102  -0.864  1.00  0.00           C  
HETATM   23  C14 UNL     1       3.157   1.223  -0.635  1.00  0.00           C  
HETATM   24  H1  UNL     1       7.817   0.284   0.936  1.00  0.00           H  
HETATM   25  H2  UNL     1       5.554   1.789   0.318  1.00  0.00           H  
HETATM   26  H3  UNL     1       5.442   0.830   1.816  1.00  0.00           H  
HETATM   27  H4  UNL     1       3.372  -0.425   2.254  1.00  0.00           H  
HETATM   28  H5  UNL     1       0.947  -0.636   1.833  1.00  0.00           H  
HETATM   29  H6  UNL     1      -0.992  -0.700   1.317  1.00  0.00           H  
HETATM   30  H7  UNL     1      -3.527  -1.518   0.818  1.00  0.00           H  
HETATM   31  H8  UNL     1      -2.592  -4.486  -1.308  1.00  0.00           H  
HETATM   32  H9  UNL     1      -3.469  -0.269  -1.968  1.00  0.00           H  
HETATM   33  H10 UNL     1      -5.810  -0.037  -0.421  1.00  0.00           H  
HETATM   34  H11 UNL     1      -4.518   1.198   0.370  1.00  0.00           H  
HETATM   35  H12 UNL     1      -3.015   2.746  -0.693  1.00  0.00           H  
HETATM   36  H13 UNL     1      -2.798   0.601   1.762  1.00  0.00           H  
HETATM   37  H14 UNL     1      -1.161   2.191   0.062  1.00  0.00           H  
HETATM   38  H15 UNL     1       1.383   1.547  -1.760  1.00  0.00           H  
HETATM   39  H16 UNL     1       3.814   1.749  -1.323  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   24
CONECT    4    5   25   26
CONECT    5    6    6   23
CONECT    6    7   27
CONECT    7    8    8   28
CONECT    8    9   22
CONECT    9   10
CONECT   10   11   20   29
CONECT   11   12
CONECT   12   13   16   30
CONECT   13   14   14   15
CONECT   15   31
CONECT   16   17   18   32
CONECT   17   33
CONECT   18   19   20   34
CONECT   19   35
CONECT   20   21   36
CONECT   21   37
CONECT   22   23   23   38
CONECT   23   39
END

HMDB0132498
     RDKit          3D
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
 39 40  0  0  0  0  0  0  0  0999 V2000
    5.3901   -1.1997   -0.4795 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9764   -0.2862    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3468   -0.3031    0.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2027    0.8172    0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7435    0.6775    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9183    0.0103    1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5503   -0.1138    1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9519    0.4253    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714    0.3658   -0.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4153   -0.2444    0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923   -1.2871   -0.3725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2477   -1.4928   -0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6210   -2.7360   -0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8214   -3.1038   -0.9631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7045   -3.5318   -1.6260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9166   -0.3268   -0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2670   -0.5861   -1.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5780    0.9166   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4136    1.9433   -1.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4323    0.7985    0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083    2.0665    0.8093 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8040    1.1019   -0.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1571    1.2231   -0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8171    0.2845    0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544    1.7889    0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4422    0.8297    1.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3718   -0.4248    2.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9472   -0.6358    1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9921   -0.7002    1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5266   -1.5177    0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5922   -4.4856   -1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4693   -0.2688   -1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8104   -0.0370   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5183    1.1983    0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0146    2.7464   -0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7975    0.6010    1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1606    2.1908    0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831    1.5465   -1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8143    1.7490   -1.3227 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  8 22  1  0
 22 23  2  0
 23  5  1  0
 20 10  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  6 27  1  0
  7 28  1  0
 10 29  1  0
 12 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 21 37  1  0
 22 38  1  0
 23 39  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-[4-(Carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₁₄H₁₆O₉

Average Molecular Weight

328.273

Monoisotopic Molecular Weight

328.079432095

IUPAC Name

6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C14H16O9/c15-8(16)5-6-1-3-7(4-2-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-4,9-12,14,17-19H,5H2,(H,15,16)(H,20,21)

InChI Key

DPTGYOOHBJLCOL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
O-glycosyl compound
Phenoxy compound
Phenol ether
Beta-hydroxy acid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Hydroxy acid
Monosaccharide
Benzenoid
Oxane
Pyran
Secondary alcohol
Oxacycle
Carboxylic acid
Acetal
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Hydrocarbon derivative
Alcohol
Organic oxide
Carbonyl group
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: HMDB0132498)

Exogenous

Food

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0132498)

Coffee and coffee product

Coffee product

Coffee products (HMDB: HMDB0132498)

Tea

Tea products (HMDB: HMDB0132498)

Fat and oil

Olive oil (HMDB: HMDB0132498)

Fruit

Fruits (HMDB: HMDB0132498)

Vegetable

Vegetables (HMDB: HMDB0132498)

Legumes (HMDB: HMDB0132498)

Cereal and cereal product

Cereal product

Whole grain cereal products (HMDB: HMDB0132498)

Nut

Nuts (HMDB: HMDB0132498)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0132498)

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	-0.52	ALOGPS
logP	-0.64	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	3.09	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.75 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	71.36 m³·mol⁻¹	ChemAxon
Polarizability	30.44 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	175.065	31661259
DarkChem	[M-H]-	173.59	31661259
DeepCCS	[M+H]+	169.788	30932474
DeepCCS	[M-H]-	167.43	30932474
DeepCCS	[M-2H]-	200.316	30932474
DeepCCS	[M+Na]+	175.882	30932474
AllCCS	[M+H]+	174.3	32859911
AllCCS	[M+H-H2O]+	171.3	32859911
AllCCS	[M+NH4]+	177.1	32859911
AllCCS	[M+Na]+	177.9	32859911
AllCCS	[M-H]-	171.2	32859911
AllCCS	[M+Na-2H]-	171.1	32859911
AllCCS	[M+HCOO]-	171.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	OC1C(O)C(OC2=CC=C(CC(O)=O)C=C2)OC(C1O)C(O)=O	4623.9	Standard polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	OC1C(O)C(OC2=CC=C(CC(O)=O)C=C2)OC(C1O)C(O)=O	2941.1	Standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	OC1C(O)C(OC2=CC=C(CC(O)=O)C=C2)OC(C1O)C(O)=O	2903.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #1	C[Si](C)(C)OC1C(O)C(OC2=CC=C(CC(=O)O)C=C2)OC(C(=O)O)C1O	2899.4	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #2	C[Si](C)(C)OC1C(OC2=CC=C(CC(=O)O)C=C2)OC(C(=O)O)C(O)C1O	2919.4	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #3	C[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O)C=C1	2902.6	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #4	C[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC=C(CC(=O)O)C=C2)C(O)C1O	2894.3	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #5	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(=O)O)C=C2)C(O)C(O)C1O	2905.8	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #1	C[Si](C)(C)OC1C(OC2=CC=C(CC(=O)O)C=C2)OC(C(=O)O)C(O)C1O[Si](C)(C)C	2915.2	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #10	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(=O)O)C=C2)C(O)C(O)C1O[Si](C)(C)C	2850.2	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)C=C1	2859.3	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(=O)O)C=C2)C(O)C(O[Si](C)(C)C)C1O	2850.7	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #4	C[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC=C(CC(=O)O)C=C2)C(O)C1O[Si](C)(C)C	2893.6	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #5	C[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)C=C1	2852.2	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #6	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(=O)O)C=C2)C(O[Si](C)(C)C)C(O)C1O	2859.2	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #7	C[Si](C)(C)OC1C(OC2=CC=C(CC(=O)O)C=C2)OC(C(=O)O)C(O[Si](C)(C)C)C1O	2899.1	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #8	C[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O)C=C1	2804.9	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #9	C[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)C=C1	2850.1	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	2834.7	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #10	C[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C1	2767.9	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(=O)O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2861.4	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #3	C[Si](C)(C)OC1C(OC2=CC=C(CC(=O)O)C=C2)OC(C(=O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2921.1	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #4	C[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C1	2778.7	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	2838.8	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #6	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(=O)O)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2842.9	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #7	C[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C1	2785.8	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #8	C[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	2854.9	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #9	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(=O)O)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2869.8	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	2801.1	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	2831.9	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(=O)O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2866.2	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	2788.4	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #5	C[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	2823.0	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	2823.8	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(O)C(OC2=CC=C(CC(=O)O)C=C2)OC(C(=O)O)C1O	3189.5	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(CC(=O)O)C=C2)OC(C(=O)O)C(O)C1O	3194.7	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O)C=C1	3185.7	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC=C(CC(=O)O)C=C2)C(O)C1O	3167.1	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(=O)O)C=C2)C(O)C(O)C1O	3174.7	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(CC(=O)O)C=C2)OC(C(=O)O)C(O)C1O[Si](C)(C)C(C)(C)C	3396.4	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(=O)O)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3344.7	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3394.3	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(=O)O)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3358.8	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC=C(CC(=O)O)C=C2)C(O)C1O[Si](C)(C)C(C)(C)C	3377.7	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3379.7	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(=O)O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3362.4	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(CC(=O)O)C=C2)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O	3386.3	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C1	3339.0	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	3380.8	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	3572.5	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	3516.6	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(=O)O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3562.8	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(CC(=O)O)C=C2)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3572.5	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3517.3	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3567.4	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(=O)O)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3554.4	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3524.3	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3579.5	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(=O)O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3577.6	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	3698.6	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	3731.6	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(=O)O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3737.2	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3698.8	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3744.3	Semi standard non polar	33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	3856.9	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-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (5 TMS) - 70eV, Positive	splash10-00di-1110139000-de62f1550a48faf9fc88	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bt9-9562000000-6b0df32cc6f039d37ddf	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Positive-QTOF	splash10-0iki-0948000000-9eccdc00ee71963e7682	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Positive-QTOF	splash10-0k9i-0900000000-b1053b777fc85cf579fe	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Positive-QTOF	splash10-0a4i-1900000000-f30103fce4e4eb35b1da	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Negative-QTOF	splash10-0ke9-0968000000-f23f06811ce72f895612	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Negative-QTOF	splash10-0zgi-1931000000-1bc95e9e591c79f66906	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Negative-QTOF	splash10-0zgi-1900000000-391fd6b034592225b9b2	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Positive-QTOF	splash10-01t9-0917000000-8cb2c67e4c04a095b72c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Positive-QTOF	splash10-01p9-0953000000-4e9634e5abfb05c161c6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Positive-QTOF	splash10-08fu-4930000000-3e7d2be964e5fb7c6d32	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Negative-QTOF	splash10-0aor-0963000000-c12db10686c2a775c263	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Negative-QTOF	splash10-0a59-3920000000-6395da645745617d20fe	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Negative-QTOF	splash10-057i-6900000000-da0f3ab85373ef3c1318	2021-09-24	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

131836670

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (HMDB0132498)

MOL for HMDB0132498 (6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for HMDB0132498 (6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for HMDB0132498 (6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for HMDB0132498 (6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for HMDB0132498 (6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for HMDB0132498 (6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for HMDB0132498 (6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for HMDB0132498 (6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for HMDB0132498 (6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for HMDB0132498 (6-[4-(carboxymethyl)phenoxy]-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