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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-09-13 00:17:06 UTC

Update Date

2021-09-14 15:16:47 UTC

HMDB ID

HMDB0125169

Secondary Accession Numbers

None

Metabolite Identification

Common Name

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

Description

6-[4-(2-carboxyethyl)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. Based on a literature review very few articles have been published on 6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

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

HMDB0125169
     RDKit          3D
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
 42 43  0  0  0  0  0  0  0  0999 V2000
    5.3298    1.4761   -0.3463 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7259    0.3325   -0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    0.2212   -1.8132 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4751   -0.8428    0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6756   -0.6881    1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3267   -0.1893    1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440    1.1250    1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6413    1.5353    1.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6679    0.6366    0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5962    1.0995    0.3341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7140    0.4231   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7218    0.5196    0.8516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8478   -0.1818    0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9394    0.3284    1.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1082   -0.1394    1.4156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6494    1.3624    2.3226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3359   -0.1167   -0.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0420    1.0669   -1.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2430   -0.1557   -1.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629   -1.3775   -1.8747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2256    0.8952   -1.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8516    2.1369   -1.3392 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735   -0.6737    0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483   -1.0975    0.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6402   -1.7024    1.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    0.0048    2.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552    1.8904    1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3560    2.5784    1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4870   -0.6518   -0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7679   -1.2784    0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7973    1.3290    2.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0483   -0.9489   -1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2116    1.2421   -1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6926    0.0587   -2.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4335   -1.7234   -2.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3874    0.9787   -2.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1489    2.3268   -0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3453   -1.4120    0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6112   -2.1557    0.6344 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  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  1  0
 23 24  2  0
 24  6  1  0
 21 11  1  0
  3 25  1  0
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  4 27  1  0
  5 28  1  0
  5 29  1  0
  7 30  1  0
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 11 32  1  0
 13 33  1  0
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 17 35  1  0
 18 36  1  0
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 22 40  1  0
 23 41  1  0
 24 42  1  0
M  END

  Mrv1652308171916412D          

 24 25  0  0  0  0            999 V2000
   -0.9526   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2381    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2381    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671    3.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816    3.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526    3.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2381   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4762   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4762   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2381   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4762   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2381   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9052   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9052   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4762   -0.4125    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
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
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  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 14  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 21  2  0  0  0  0
 19 20  1  0  0  0  0
 14 24  1  0  0  0  0
 15 23  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0125169

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O9/c16-9(17)6-3-7-1-4-8(5-2-7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-2,4-5,10-13,15,18-20H,3,6H2,(H,16,17)(H,21,22)

> <INCHI_KEY>
CRPJAKFIDGRHLV-UHFFFAOYSA-N

> <FORMULA>
C15H18O9

> <MOLECULAR_WEIGHT>
342.3

> <EXACT_MASS>
342.09508216

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.44990502805621

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
-0.19579610666666628

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.991604651976895

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1654511419130804

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826761377052

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
75.9593

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.29e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0125169
     RDKit          3D
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
 42 43  0  0  0  0  0  0  0  0999 V2000
    5.3298    1.4761   -0.3463 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7259    0.3325   -0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    0.2212   -1.8132 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4751   -0.8428    0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6756   -0.6881    1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3267   -0.1893    1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440    1.1250    1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6413    1.5353    1.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6679    0.6366    0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5962    1.0995    0.3341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7140    0.4231   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7218    0.5196    0.8516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8478   -0.1818    0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9394    0.3284    1.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1082   -0.1394    1.4156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6494    1.3624    2.3226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3359   -0.1167   -0.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0420    1.0669   -1.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2430   -0.1557   -1.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629   -1.3775   -1.8747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2256    0.8952   -1.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8516    2.1369   -1.3392 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735   -0.6737    0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483   -1.0975    0.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9630   -0.0566   -2.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4522   -1.3413    0.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9672   -1.6287   -0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6402   -1.7024    1.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    0.0048    2.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552    1.8904    1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3560    2.5784    1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4870   -0.6518   -0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7679   -1.2784    0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7973    1.3290    2.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0483   -0.9489   -1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2116    1.2421   -1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6926    0.0587   -2.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4335   -1.7234   -2.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3874    0.9787   -2.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1489    2.3268   -0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3453   -1.4120    0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6112   -2.1557    0.6344 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  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  1  0
 23 24  2  0
 24  6  1  0
 21 11  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  7 30  1  0
  8 31  1  0
 11 32  1  0
 13 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  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      -1.778  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.444   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.112   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.444   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.112   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.778   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.112   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.778   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.112   6.160   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.446   6.930   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.778   6.930   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.778  -2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.444  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.889  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.223  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.223  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.889  -5.390   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.444  -4.620   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.889  -6.930   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.223  -7.700   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -0.444  -7.700   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       3.556  -5.390   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.556  -2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.889  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2    3   12                                                  
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    8                                                       
CONECT    6    7    8                                                       
CONECT    7    6    9                                                       
CONECT    8    4    5    6                                                  
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    1   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   15   13   24                                                  
CONECT   15   14   16   23                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   13                                                       
CONECT   19   17   21   20                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   16                                                            
CONECT   23   15                                                            
CONECT   24   14                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0125169
HETATM    1  O1  UNL     1       5.330   1.476  -0.346  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.726   0.333  -0.620  1.00  0.00           C  
HETATM    3  O2  UNL     1       6.469   0.221  -1.813  1.00  0.00           O  
HETATM    4  C2  UNL     1       5.475  -0.843   0.190  1.00  0.00           C  
HETATM    5  C3  UNL     1       4.676  -0.688   1.426  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.327  -0.189   1.174  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.944   1.125   1.302  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.641   1.535   1.020  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.668   0.637   0.597  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.596   1.100   0.334  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.714   0.423  -0.089  1.00  0.00           C  
HETATM   12  O4  UNL     1      -2.722   0.520   0.852  1.00  0.00           O  
HETATM   13  C9  UNL     1      -3.848  -0.182   0.584  1.00  0.00           C  
HETATM   14  C10 UNL     1      -4.939   0.328   1.448  1.00  0.00           C  
HETATM   15  O5  UNL     1      -6.108  -0.139   1.416  1.00  0.00           O  
HETATM   16  O6  UNL     1      -4.649   1.362   2.323  1.00  0.00           O  
HETATM   17  C11 UNL     1      -4.336  -0.117  -0.832  1.00  0.00           C  
HETATM   18  O7  UNL     1      -5.042   1.067  -1.004  1.00  0.00           O  
HETATM   19  C12 UNL     1      -3.243  -0.156  -1.855  1.00  0.00           C  
HETATM   20  O8  UNL     1      -2.563  -1.377  -1.875  1.00  0.00           O  
HETATM   21  C13 UNL     1      -2.226   0.895  -1.453  1.00  0.00           C  
HETATM   22  O9  UNL     1      -2.852   2.137  -1.339  1.00  0.00           O  
HETATM   23  C14 UNL     1       1.073  -0.674   0.477  1.00  0.00           C  
HETATM   24  C15 UNL     1       2.348  -1.097   0.749  1.00  0.00           C  
HETATM   25  H1  UNL     1       5.963  -0.057  -2.644  1.00  0.00           H  
HETATM   26  H2  UNL     1       6.452  -1.341   0.483  1.00  0.00           H  
HETATM   27  H3  UNL     1       4.967  -1.629  -0.443  1.00  0.00           H  
HETATM   28  H4  UNL     1       4.640  -1.702   1.919  1.00  0.00           H  
HETATM   29  H5  UNL     1       5.145   0.005   2.161  1.00  0.00           H  
HETATM   30  H6  UNL     1       3.655   1.890   1.652  1.00  0.00           H  
HETATM   31  H7  UNL     1       1.356   2.578   1.125  1.00  0.00           H  
HETATM   32  H8  UNL     1      -1.487  -0.652  -0.216  1.00  0.00           H  
HETATM   33  H9  UNL     1      -3.768  -1.278   0.834  1.00  0.00           H  
HETATM   34  H10 UNL     1      -3.797   1.329   2.868  1.00  0.00           H  
HETATM   35  H11 UNL     1      -5.048  -0.949  -1.012  1.00  0.00           H  
HETATM   36  H12 UNL     1      -5.212   1.242  -1.963  1.00  0.00           H  
HETATM   37  H13 UNL     1      -3.693   0.059  -2.843  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.434  -1.723  -2.793  1.00  0.00           H  
HETATM   39  H15 UNL     1      -1.387   0.979  -2.153  1.00  0.00           H  
HETATM   40  H16 UNL     1      -3.149   2.327  -0.424  1.00  0.00           H  
HETATM   41  H17 UNL     1       0.345  -1.412   0.149  1.00  0.00           H  
HETATM   42  H18 UNL     1       2.611  -2.156   0.634  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   25
CONECT    4    5   26   27
CONECT    5    6   28   29
CONECT    6    7    7   24
CONECT    7    8   30
CONECT    8    9    9   31
CONECT    9   10   23
CONECT   10   11
CONECT   11   12   21   32
CONECT   12   13
CONECT   13   14   17   33
CONECT   14   15   15   16
CONECT   16   34
CONECT   17   18   19   35
CONECT   18   36
CONECT   19   20   21   37
CONECT   20   38
CONECT   21   22   39
CONECT   22   40
CONECT   23   24   24   41
CONECT   24   42
END

HMDB0125169
     RDKit          3D
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
 42 43  0  0  0  0  0  0  0  0999 V2000
    5.3298    1.4761   -0.3463 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7259    0.3325   -0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    0.2212   -1.8132 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4751   -0.8428    0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6756   -0.6881    1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3267   -0.1893    1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440    1.1250    1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6413    1.5353    1.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6679    0.6366    0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5962    1.0995    0.3341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7140    0.4231   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7218    0.5196    0.8516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8478   -0.1818    0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9394    0.3284    1.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1082   -0.1394    1.4156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6494    1.3624    2.3226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3359   -0.1167   -0.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0420    1.0669   -1.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2430   -0.1557   -1.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629   -1.3775   -1.8747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2256    0.8952   -1.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8516    2.1369   -1.3392 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735   -0.6737    0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483   -1.0975    0.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9630   -0.0566   -2.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4522   -1.3413    0.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9672   -1.6287   -0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6402   -1.7024    1.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    0.0048    2.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552    1.8904    1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3560    2.5784    1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4870   -0.6518   -0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7679   -1.2784    0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7973    1.3290    2.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0483   -0.9489   -1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2116    1.2421   -1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6926    0.0587   -2.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4335   -1.7234   -2.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3874    0.9787   -2.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1489    2.3268   -0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3453   -1.4120    0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6112   -2.1557    0.6344 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  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  1  0
 23 24  2  0
 24  6  1  0
 21 11  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  7 30  1  0
  8 31  1  0
 11 32  1  0
 13 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

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

Chemical Formula

C₁₅H₁₈O₉

Average Molecular Weight

342.3

Monoisotopic Molecular Weight

342.09508216

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C15H18O9/c16-9(17)6-3-7-1-4-8(5-2-7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-2,4-5,10-13,15,18-20H,3,6H2,(H,16,17)(H,21,22)

InChI Key

CRPJAKFIDGRHLV-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
3-phenylpropanoic-acid
Phenoxy compound
Phenol ether
Beta-hydroxy acid
Hydroxy acid
Pyran
Oxane
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Monosaccharide
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Polyol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Source

Endogenous

Endogenous (HMDB: HMDB0125169)

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	-0.13	ALOGPS
logP	-0.2	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.17	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	6	ChemAxon
Refractivity	75.96 m³·mol⁻¹	ChemAxon
Polarizability	32.45 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	180.893	31661259
DarkChem	[M-H]-	174.727	31661259
DeepCCS	[M+H]+	175.446	30932474
DeepCCS	[M-H]-	173.088	30932474
DeepCCS	[M-2H]-	205.974	30932474
DeepCCS	[M+Na]+	181.539	30932474
AllCCS	[M+H]+	178.1	32859911
AllCCS	[M+H-H2O]+	175.1	32859911
AllCCS	[M+NH4]+	180.7	32859911
AllCCS	[M+Na]+	181.5	32859911
AllCCS	[M-H]-	175.5	32859911
AllCCS	[M+Na-2H]-	175.5	32859911
AllCCS	[M+HCOO]-	175.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	OC1C(O)C(OC2=CC=C(CCC(O)=O)C=C2)OC(C1O)C(O)=O	4590.8	Standard polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	OC1C(O)C(OC2=CC=C(CCC(O)=O)C=C2)OC(C1O)C(O)=O	3063.9	Standard non polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	OC1C(O)C(OC2=CC=C(CCC(O)=O)C=C2)OC(C1O)C(O)=O	3018.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #1	C[Si](C)(C)OC1C(O)C(OC2=CC=C(CCC(=O)O)C=C2)OC(C(=O)O)C1O	3022.0	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #2	C[Si](C)(C)OC1C(OC2=CC=C(CCC(=O)O)C=C2)OC(C(=O)O)C(O)C1O	3039.4	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #3	C[Si](C)(C)OC(=O)CCC1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O)C=C1	3056.1	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #4	C[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC=C(CCC(=O)O)C=C2)C(O)C1O	3014.3	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #5	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CCC(=O)O)C=C2)C(O)C(O)C1O	3030.9	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #1	C[Si](C)(C)OC1C(OC2=CC=C(CCC(=O)O)C=C2)OC(C(=O)O)C(O)C1O[Si](C)(C)C	3044.7	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #10	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CCC(=O)O)C=C2)C(O)C(O)C1O[Si](C)(C)C	2988.2	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCC1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)C=C1	2992.7	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CCC(=O)O)C=C2)C(O)C(O[Si](C)(C)C)C1O	2982.3	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #4	C[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC=C(CCC(=O)O)C=C2)C(O)C1O[Si](C)(C)C	3026.7	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #5	C[Si](C)(C)OC(=O)CCC1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)C=C1	2992.4	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #6	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CCC(=O)O)C=C2)C(O[Si](C)(C)C)C(O)C1O	2996.8	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #7	C[Si](C)(C)OC1C(OC2=CC=C(CCC(=O)O)C=C2)OC(C(=O)O)C(O[Si](C)(C)C)C1O	3029.9	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #8	C[Si](C)(C)OC(=O)CCC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O)C=C1	2958.8	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #9	C[Si](C)(C)OC(=O)CCC1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)C=C1	2980.7	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCC1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	2966.0	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #10	C[Si](C)(C)OC(=O)CCC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C1	2900.9	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CCC(=O)O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2977.4	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #3	C[Si](C)(C)OC1C(OC2=CC=C(CCC(=O)O)C=C2)OC(C(=O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3034.2	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #4	C[Si](C)(C)OC(=O)CCC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C1	2915.5	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)CCC1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	2968.7	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #6	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CCC(=O)O)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2961.8	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #7	C[Si](C)(C)OC(=O)CCC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C1	2920.9	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #8	C[Si](C)(C)OC(=O)CCC1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	2983.7	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #9	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CCC(=O)O)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2985.1	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCC1=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	2916.4	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)CCC1=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	2956.8	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CCC(=O)O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2978.3	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)CCC1=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	2902.7	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #5	C[Si](C)(C)OC(=O)CCC1=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	2936.0	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)CCC1=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	2920.1	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(O)C(OC2=CC=C(CCC(=O)O)C=C2)OC(C(=O)O)C1O	3313.0	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(CCC(=O)O)C=C2)OC(C(=O)O)C(O)C1O	3313.3	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O)C=C1	3337.2	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)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(CCC(=O)O)C=C2)C(O)C1O	3283.9	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CCC(=O)O)C=C2)C(O)C(O)C1O	3298.9	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(CCC(=O)O)C=C2)OC(C(=O)O)C(O)C1O[Si](C)(C)C(C)(C)C	3516.3	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CCC(=O)O)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3469.2	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3527.4	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CCC(=O)O)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3489.0	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)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(CCC(=O)O)C=C2)C(O)C1O[Si](C)(C)C(C)(C)C	3498.0	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3511.4	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CCC(=O)O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3488.6	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(CCC(=O)O)C=C2)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O	3503.6	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C1	3478.6	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	3505.4	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC1=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	3681.2	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CCC1=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	3628.5	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CCC(=O)O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3673.1	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(CCC(=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	3676.9	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC1=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	3635.9	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC1=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	3677.0	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CCC(=O)O)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3665.2	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CCC1=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	3633.9	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CCC1=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	3685.0	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CCC(=O)O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3686.6	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC1=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	3808.2	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC1=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	3828.4	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CCC(=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	3837.4	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC1=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	3803.7	Semi standard non polar	33892256
6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC1=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	3846.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (4 TMS) - 70eV, Positive	splash10-014i-2252259000-05bce70b305036d2f719	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ac0-8492000000-c502784d603313dc4030	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[4-(2-carboxyethyl)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-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Positive-QTOF	splash10-00os-0819000000-9483d4d1855f92dc215a	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Positive-QTOF	splash10-00kb-0900000000-88b39298e762da65ea73	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Positive-QTOF	splash10-066r-1900000000-e6ba89b7e90c8546b253	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Negative-QTOF	splash10-00kg-1859000000-160d205574abcd90c890	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Negative-QTOF	splash10-014j-1921000000-644c243e69d71addd1c3	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Negative-QTOF	splash10-066r-4900000000-12e975d226a2495b7a6a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Positive-QTOF	splash10-004i-0609000000-fe67d0d0cf1b773fc1dc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Positive-QTOF	splash10-056s-0889000000-1b2c32495c23d20027b5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Positive-QTOF	splash10-0ufr-3910000000-b3fcabd27ef27367f03f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Negative-QTOF	splash10-006x-0119000000-fe6c2bee75a73cec2adc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Negative-QTOF	splash10-06dl-6944000000-cddf0b30d97b01afcd00	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Negative-QTOF	splash10-01b9-0900000000-d0dbabef7b5b134c8db4	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB084083

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

131831702

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-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (HMDB0125169)

MOL for HMDB0125169 (6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for HMDB0125169 (6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for HMDB0125169 (6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for HMDB0125169 (6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for HMDB0125169 (6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for HMDB0125169 (6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for HMDB0125169 (6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for HMDB0125169 (6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for HMDB0125169 (6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for HMDB0125169 (6-[4-(2-carboxyethyl)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