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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-09-13 00:15:04 UTC

Update Date

2021-09-14 15:16:47 UTC

HMDB ID

HMDB0125161

Secondary Accession Numbers

None

Metabolite Identification

Common Name

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

Description

6-[3-(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-(3-hydroxyphenyl)acetic acid. 6-[3-(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

HMDB0125161
     RDKit          3D
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
 39 40  0  0  0  0  0  0  0  0999 V2000
    4.3092   -1.5820    0.6356 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4735   -1.4600   -0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2011   -2.4294   -1.2734 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9129   -0.3110   -1.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1705    0.6112   -0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8245    1.6589    0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541    2.5311    0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8098    2.3649    1.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1169    1.3175    0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2016    1.1907    0.8701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1259    0.2416    0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913   -0.4624    1.4582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7724   -1.0753    1.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527   -2.5112    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5112   -3.3352    1.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2821   -3.0190    0.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8578   -0.5336    0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7179    0.3207    1.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4083    0.2166   -0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2742   -0.6082   -1.7605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1500    0.9769   -0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4243    2.2548    0.0982 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056    0.4699   -0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2135   -2.4487   -1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2544   -0.7666   -2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7498    0.2304   -1.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8809    1.8476   -0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6786    3.3660    1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2749    3.0544    1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5884   -0.4561   -0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1779   -1.0921    2.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9827   -3.2303   -0.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5151   -1.3638    0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5726    0.3571    0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1997    0.9666   -0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4691   -0.4277   -2.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825    1.1516   -1.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1197    2.3513    1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3473   -0.3673   -0.7221 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  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  9 23  2  0
 23  5  1  0
 21 11  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
 11 30  1  0
 13 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


  Mrv1652308171916372D          

 23 24  0  0  0  0            999 V2000
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    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   -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
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -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
    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
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  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>
HMDB0125161

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H16O9/c15-8(16)5-6-2-1-3-7(4-6)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>
UJBQYMIQTYWRFA-UHFFFAOYSA-N

> <FORMULA>
C14H16O9

> <MOLECULAR_WEIGHT>
328.273

> <EXACT_MASS>
328.079432095

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
29.917132964416112

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.57

> <JCHEM_LOGP>
-0.6403647716666662

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8695829988659107

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.20012927251

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267622494386

> <JCHEM_POLAR_SURFACE_AREA>
153.74999999999997

> <JCHEM_REFRACTIVITY>
71.3583

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.23e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0125161
     RDKit          3D
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
 39 40  0  0  0  0  0  0  0  0999 V2000
    4.3092   -1.5820    0.6356 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4735   -1.4600   -0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2011   -2.4294   -1.2734 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9129   -0.3110   -1.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1705    0.6112   -0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8245    1.6589    0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541    2.5311    0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8098    2.3649    1.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1169    1.3175    0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2016    1.1907    0.8701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1259    0.2416    0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913   -0.4624    1.4582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7724   -1.0753    1.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527   -2.5112    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5112   -3.3352    1.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2821   -3.0190    0.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8578   -0.5336    0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7179    0.3207    1.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4083    0.2166   -0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2742   -0.6082   -1.7605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1500    0.9769   -0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4243    2.2548    0.0982 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056    0.4699   -0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2135   -2.4487   -1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2544   -0.7666   -2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7498    0.2304   -1.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8809    1.8476   -0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6786    3.3660    1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2749    3.0544    1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5884   -0.4561   -0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1779   -1.0921    2.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9827   -3.2303   -0.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5151   -1.3638    0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5726    0.3571    0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1997    0.9666   -0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4691   -0.4277   -2.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825    1.1516   -1.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1197    2.3513    1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3473   -0.3673   -0.7221 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  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  9 23  2  0
 23  5  1  0
 21 11  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
 11 30  1  0
 13 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                                 17-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-AUG-19         0                                  
HETATM    1  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   3.850   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   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.335  10.780   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.334  -0.770   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      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    6                                                       
CONECT    3    1    7                                                       
CONECT    4    6    7                                                       
CONECT    5    6    8                                                       
CONECT    6    2    4    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    HMDB0125161
HETATM    1  O1  UNL     1       4.309  -1.582   0.636  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.474  -1.460  -0.605  1.00  0.00           C  
HETATM    3  O2  UNL     1       5.201  -2.429  -1.273  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.913  -0.311  -1.376  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.171   0.611  -0.481  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.824   1.659   0.129  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.154   2.531   0.967  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.810   2.365   1.207  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.117   1.317   0.607  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.202   1.191   0.870  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.126   0.242   0.407  1.00  0.00           C  
HETATM   12  O4  UNL     1      -1.591  -0.462   1.458  1.00  0.00           O  
HETATM   13  C9  UNL     1      -2.772  -1.075   1.435  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.553  -2.511   1.097  1.00  0.00           C  
HETATM   15  O5  UNL     1      -3.511  -3.335   1.007  1.00  0.00           O  
HETATM   16  O6  UNL     1      -1.282  -3.019   0.864  1.00  0.00           O  
HETATM   17  C11 UNL     1      -3.858  -0.534   0.577  1.00  0.00           C  
HETATM   18  O7  UNL     1      -4.718   0.321   1.301  1.00  0.00           O  
HETATM   19  C12 UNL     1      -3.408   0.217  -0.630  1.00  0.00           C  
HETATM   20  O8  UNL     1      -3.274  -0.608  -1.761  1.00  0.00           O  
HETATM   21  C13 UNL     1      -2.150   0.977  -0.405  1.00  0.00           C  
HETATM   22  O9  UNL     1      -2.424   2.255   0.098  1.00  0.00           O  
HETATM   23  C14 UNL     1       1.806   0.470  -0.217  1.00  0.00           C  
HETATM   24  H1  UNL     1       6.214  -2.449  -1.082  1.00  0.00           H  
HETATM   25  H2  UNL     1       3.254  -0.767  -2.156  1.00  0.00           H  
HETATM   26  H3  UNL     1       4.750   0.230  -1.877  1.00  0.00           H  
HETATM   27  H4  UNL     1       4.881   1.848  -0.015  1.00  0.00           H  
HETATM   28  H5  UNL     1       3.679   3.366   1.453  1.00  0.00           H  
HETATM   29  H6  UNL     1       1.275   3.054   1.871  1.00  0.00           H  
HETATM   30  H7  UNL     1      -0.588  -0.456  -0.264  1.00  0.00           H  
HETATM   31  H8  UNL     1      -3.178  -1.092   2.493  1.00  0.00           H  
HETATM   32  H9  UNL     1      -0.983  -3.230  -0.085  1.00  0.00           H  
HETATM   33  H10 UNL     1      -4.515  -1.364   0.229  1.00  0.00           H  
HETATM   34  H11 UNL     1      -5.573   0.357   0.798  1.00  0.00           H  
HETATM   35  H12 UNL     1      -4.200   0.967  -0.927  1.00  0.00           H  
HETATM   36  H13 UNL     1      -2.469  -0.428  -2.268  1.00  0.00           H  
HETATM   37  H14 UNL     1      -1.683   1.152  -1.419  1.00  0.00           H  
HETATM   38  H15 UNL     1      -2.120   2.351   1.024  1.00  0.00           H  
HETATM   39  H16 UNL     1       1.347  -0.367  -0.722  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   29
CONECT    9   10   23   23
CONECT   10   11
CONECT   11   12   21   30
CONECT   12   13
CONECT   13   14   17   31
CONECT   14   15   15   16
CONECT   16   32
CONECT   17   18   19   33
CONECT   18   34
CONECT   19   20   21   35
CONECT   20   36
CONECT   21   22   37
CONECT   22   38
CONECT   23   39
END

HMDB0125161
     RDKit          3D
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
 39 40  0  0  0  0  0  0  0  0999 V2000
    4.3092   -1.5820    0.6356 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4735   -1.4600   -0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2011   -2.4294   -1.2734 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9129   -0.3110   -1.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1705    0.6112   -0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8245    1.6589    0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541    2.5311    0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8098    2.3649    1.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1169    1.3175    0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2016    1.1907    0.8701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1259    0.2416    0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913   -0.4624    1.4582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7724   -1.0753    1.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527   -2.5112    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5112   -3.3352    1.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2821   -3.0190    0.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8578   -0.5336    0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7179    0.3207    1.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4083    0.2166   -0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2742   -0.6082   -1.7605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1500    0.9769   -0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4243    2.2548    0.0982 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056    0.4699   -0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2135   -2.4487   -1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2544   -0.7666   -2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7498    0.2304   -1.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8809    1.8476   -0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6786    3.3660    1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2749    3.0544    1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5884   -0.4561   -0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1779   -1.0921    2.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9827   -3.2303   -0.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5151   -1.3638    0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5726    0.3571    0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1997    0.9666   -0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4691   -0.4277   -2.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825    1.1516   -1.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1197    2.3513    1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3473   -0.3673   -0.7221 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  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  9 23  2  0
 23  5  1  0
 21 11  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
 11 30  1  0
 13 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-[3-(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-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C14H16O9/c15-8(16)5-6-2-1-3-7(4-6)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

UJBQYMIQTYWRFA-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: HMDB0125161)

Exogenous

Food

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0125161)

Coffee and coffee product

Coffee product

Coffee products (HMDB: HMDB0125161)

Tea

Tea products (HMDB: HMDB0125161)

Fat and oil

Olive oil (HMDB: HMDB0125161)

Fruit

Fruits (HMDB: HMDB0125161)

Vegetable

Vegetables (HMDB: HMDB0125161)

Legumes (HMDB: HMDB0125161)

Cereal and cereal product

Cereal product

Whole grain cereal products (HMDB: HMDB0125161)

Nut

Nuts (HMDB: HMDB0125161)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0125161)

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	-0.57	ALOGPS
logP	-0.64	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	3.2	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	29.92 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]+	175.254	31661259
DarkChem	[M-H]-	172.966	31661259
DeepCCS	[M+H]+	169.82	30932474
DeepCCS	[M-H]-	167.462	30932474
DeepCCS	[M-2H]-	200.348	30932474
DeepCCS	[M+Na]+	175.913	30932474
AllCCS	[M+H]+	174.3	32859911
AllCCS	[M+H-H2O]+	171.2	32859911
AllCCS	[M+NH4]+	177.1	32859911
AllCCS	[M+Na]+	177.9	32859911
AllCCS	[M-H]-	170.7	32859911
AllCCS	[M+Na-2H]-	170.5	32859911
AllCCS	[M+HCOO]-	170.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	OC1C(O)C(OC2=CC=CC(CC(O)=O)=C2)OC(C1O)C(O)=O	4611.9	Standard polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	OC1C(O)C(OC2=CC=CC(CC(O)=O)=C2)OC(C1O)C(O)=O	2919.0	Standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	OC1C(O)C(OC2=CC=CC(CC(O)=O)=C2)OC(C1O)C(O)=O	2889.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #1	C[Si](C)(C)OC1C(O)C(OC2=CC=CC(CC(=O)O)=C2)OC(C(=O)O)C1O	2871.8	Semi standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #2	C[Si](C)(C)OC1C(OC2=CC=CC(CC(=O)O)=C2)OC(C(=O)O)C(O)C1O	2893.2	Semi standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #3	C[Si](C)(C)OC(=O)CC1=CC=CC(OC2OC(C(=O)O)C(O)C(O)C2O)=C1	2883.1	Semi standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #4	C[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC=CC(CC(=O)O)=C2)C(O)C1O	2868.8	Semi standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #5	C[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(CC(=O)O)=C2)C(O)C(O)C1O	2879.6	Semi standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #1	C[Si](C)(C)OC1C(OC2=CC=CC(CC(=O)O)=C2)OC(C(=O)O)C(O)C1O[Si](C)(C)C	2878.1	Semi standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #10	C[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(CC(=O)O)=C2)C(O)C(O)C1O[Si](C)(C)C	2824.4	Semi standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)CC1=CC=CC(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)=C1	2828.9	Semi standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(CC(=O)O)=C2)C(O)C(O[Si](C)(C)C)C1O	2830.6	Semi standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #4	C[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC=CC(CC(=O)O)=C2)C(O)C1O[Si](C)(C)C	2855.7	Semi standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #5	C[Si](C)(C)OC(=O)CC1=CC=CC(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)=C1	2830.7	Semi standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #6	C[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(CC(=O)O)=C2)C(O[Si](C)(C)C)C(O)C1O	2836.6	Semi standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #7	C[Si](C)(C)OC1C(OC2=CC=CC(CC(=O)O)=C2)OC(C(=O)O)C(O[Si](C)(C)C)C1O	2861.0	Semi standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #8	C[Si](C)(C)OC(=O)CC1=CC=CC(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O)=C1	2794.1	Semi standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #9	C[Si](C)(C)OC(=O)CC1=CC=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)=C1	2821.8	Semi standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CC1=CC=CC(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	2806.7	Semi standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #10	C[Si](C)(C)OC(=O)CC1=CC=CC(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1	2747.8	Semi standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(CC(=O)O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2831.8	Semi standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #3	C[Si](C)(C)OC1C(OC2=CC=CC(CC(=O)O)=C2)OC(C(=O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2878.4	Semi standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #4	C[Si](C)(C)OC(=O)CC1=CC=CC(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1	2759.4	Semi standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)CC1=CC=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	2808.7	Semi standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #6	C[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(CC(=O)O)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2814.2	Semi standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #7	C[Si](C)(C)OC(=O)CC1=CC=CC(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1	2765.0	Semi standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #8	C[Si](C)(C)OC(=O)CC1=CC=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	2822.6	Semi standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #9	C[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(CC(=O)O)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2838.6	Semi standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)CC1=CC=CC(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	2783.6	Semi standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)CC1=CC=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	2807.1	Semi standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(CC(=O)O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2853.8	Semi standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)CC1=CC=CC(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	2772.0	Semi standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #5	C[Si](C)(C)OC(=O)CC1=CC=CC(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	2803.0	Semi standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)CC1=CC=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)=C1	2811.1	Semi standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(O)C(OC2=CC=CC(CC(=O)O)=C2)OC(C(=O)O)C1O	3174.1	Semi standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=CC(CC(=O)O)=C2)OC(C(=O)O)C(O)C1O	3177.7	Semi standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=CC(OC2OC(C(=O)O)C(O)C(O)C2O)=C1	3157.2	Semi standard non polar	33892256
6-[3-(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=CC(CC(=O)O)=C2)C(O)C1O	3142.9	Semi standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(CC(=O)O)=C2)C(O)C(O)C1O	3150.7	Semi standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=CC(CC(=O)O)=C2)OC(C(=O)O)C(O)C1O[Si](C)(C)C(C)(C)C	3364.5	Semi standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(CC(=O)O)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3320.6	Semi standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=CC(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3354.1	Semi standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(CC(=O)O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3330.2	Semi standard non polar	33892256
6-[3-(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=CC(CC(=O)O)=C2)C(O)C1O[Si](C)(C)C(C)(C)C	3337.2	Semi standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=CC(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3348.8	Semi standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(CC(=O)O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3336.9	Semi standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=CC(CC(=O)O)=C2)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O	3344.4	Semi standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=CC(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1	3302.3	Semi standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	3337.8	Semi standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=CC(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	3524.9	Semi standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=CC(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	3467.9	Semi standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(CC(=O)O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3516.0	Semi standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=CC(CC(=O)O)=C2)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3513.2	Semi standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=CC(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3468.6	Semi standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3516.8	Semi standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(CC(=O)O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3500.2	Semi standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=CC(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3476.3	Semi standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3528.6	Semi standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(CC(=O)O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3527.3	Semi standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=CC(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	3634.6	Semi standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=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)=C1	3665.7	Semi standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(CC(=O)O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3680.1	Semi standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=CC(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	3632.7	Semi standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=CC(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	3673.3	Semi standard non polar	33892256
6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=CC(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)=C1	3793.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (5 TMS) - 70eV, Positive	splash10-00di-1210049000-c7dcddde851532130ad0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bt9-9562000000-36d62f56ee3806400e72	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[3-(carboxymethyl)phenoxy]-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-[3-(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-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Positive-QTOF	splash10-0iki-0948000000-fa0c6f59a3ec97294584	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Positive-QTOF	splash10-0k9i-0900000000-4fd6f599fe8e6e975a70	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Positive-QTOF	splash10-0k9i-2900000000-ac42ae44604dfaceff1d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Negative-QTOF	splash10-0ke9-0978000000-b0355635be6afa7cbebf	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Negative-QTOF	splash10-0zgi-1931000000-02f5444ae592061cf195	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Negative-QTOF	splash10-0zgi-2900000000-856ac9a5d48d0c125c61	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Positive-QTOF	splash10-03g0-0938000000-1f982acd37df8b90703c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Positive-QTOF	splash10-01p9-0963000000-90cfafcddcd68a807945	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Positive-QTOF	splash10-08g3-6930000000-81bd54fb199fccb2b8c6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Negative-QTOF	splash10-0aor-0972000000-f4d3895d466759aa1c2a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Negative-QTOF	splash10-0pb9-2910000000-8a56d9a72669b28555b0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Negative-QTOF	splash10-0kai-1900000000-96020bad01d64e93ab05	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131831696

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-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (HMDB0125161)

MOL for HMDB0125161 (6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for HMDB0125161 (6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for HMDB0125161 (6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for HMDB0125161 (6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for HMDB0125161 (6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for HMDB0125161 (6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for HMDB0125161 (6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for HMDB0125161 (6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for HMDB0125161 (6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for HMDB0125161 (6-[3-(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