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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2020-06-04 19:43:25 UTC

Update Date

2022-09-22 18:34:32 UTC

HMDB ID

HMDB0240654

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-Ethylphenol glucuronide

Description

4-Ethylphenol glucuronide 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. 4-Ethylphenol glucuronide is a uremic toxin (PMID: 30087103 ).

Structure

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

HMDB0240654
     RDKit          3D
4-Ethylphenol glucuronide
 39 40  0  0  0  0  0  0  0  0999 V2000
    5.9292    0.8913   -0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1412    0.3243   -1.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.0175   -0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7578    0.9640   -1.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4526    0.6773   -0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579   -0.5548   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0781   -0.9664    0.3333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460   -0.2321    0.3540 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7604   -0.1883    1.6493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0422    0.2954    1.7276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0245   -0.7455    2.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2309   -0.4058    2.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6375   -2.0279    2.4117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5165    1.0221    0.5076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8257    2.2554    0.4637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3430    0.2658   -0.7678 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5313   -0.2017   -1.3051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3239   -0.8300   -0.5655 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7612   -1.0998   -1.8108 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680   -1.5088   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457   -1.2243   -0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5666    0.1122    0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2163    1.2012    0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5007    1.8075   -0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1553    1.0598   -2.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6154   -0.6237   -1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9567    1.9479   -1.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6793    1.4210   -0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0832    0.7843   -0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0468    1.0520    2.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8895   -2.2713    3.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5923    1.2667    0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1307    2.7581    1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9124    0.9692   -1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2626    0.0918   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351   -1.7576   -0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7248   -2.0451   -2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9727   -2.5105    0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2270   -1.9912   -0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  6 20  1  0
 20 21  2  0
 21  3  1  0
 18  8  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  4 27  1  0
  5 28  1  0
  8 29  1  6
 10 30  1  1
 13 31  1  0
 14 32  1  1
 15 33  1  0
 16 34  1  6
 17 35  1  0
 18 36  1  1
 19 37  1  0
 20 38  1  0
 21 39  1  0
M  END


  Mrv1652306042020312D          

 21 22  0  0  0  0            999 V2000
10000.2378 9999.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.9510 9999.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.5244 9999.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8101 9999.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.0956 9999.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.0956 9998.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8100 9997.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.5244 9998.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.6672 9999.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.9528 9999.5901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9995.2382 9999.1776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9995.2381 9998.3526    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9995.9527 9997.9401    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.6672 9998.3527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9994.5236 9997.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.3818 9997.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.5236 9999.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.952810000.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.238210000.8279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.667310000.8278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.9527 9997.1150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  3  1  0  0  0  0
  3  1  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  1  0  0  0
 14 16  1  1  0  0  0
 11 17  1  6  0  0  0
 10 18  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 13 21  1  6  0  0  0
 16  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240654

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H18O7/c1-2-7-3-5-8(6-4-7)20-14-11(17)9(15)10(16)12(21-14)13(18)19/h3-6,9-12,14-17H,2H2,1H3,(H,18,19)/t9-,10-,11+,12-,14+/m0/s1

> <INCHI_KEY>
VCVXAAYLLIDUGA-BYNIDDHOSA-N

> <FORMULA>
C14H18O7

> <MOLECULAR_WEIGHT>
298.291

> <EXACT_MASS>
298.10525292

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
29.00910983714549

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
0.6798769933333338

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.216821421417068

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2899772587808083

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826761377052

> <JCHEM_POLAR_SURFACE_AREA>
116.45

> <JCHEM_REFRACTIVITY>
69.69290000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240654
     RDKit          3D
4-Ethylphenol glucuronide
 39 40  0  0  0  0  0  0  0  0999 V2000
    5.9292    0.8913   -0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1412    0.3243   -1.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.0175   -0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7578    0.9640   -1.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4526    0.6773   -0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579   -0.5548   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0781   -0.9664    0.3333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460   -0.2321    0.3540 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7604   -0.1883    1.6493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0422    0.2954    1.7276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0245   -0.7455    2.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2309   -0.4058    2.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6375   -2.0279    2.4117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5165    1.0221    0.5076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8257    2.2554    0.4637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3430    0.2658   -0.7678 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5313   -0.2017   -1.3051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3239   -0.8300   -0.5655 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7612   -1.0998   -1.8108 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680   -1.5088   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457   -1.2243   -0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5666    0.1122    0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2163    1.2012    0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5007    1.8075   -0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1553    1.0598   -2.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6154   -0.6237   -1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9567    1.9479   -1.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6793    1.4210   -0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0832    0.7843   -0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0468    1.0520    2.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8895   -2.2713    3.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5923    1.2667    0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1307    2.7581    1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9124    0.9692   -1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2626    0.0918   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351   -1.7576   -0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7248   -2.0451   -2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9727   -2.5105    0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2270   -1.9912   -0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  6 20  1  0
 20 21  2  0
 21  3  1  0
 18  8  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  4 27  1  0
  5 28  1  0
  8 29  1  6
 10 30  1  1
 13 31  1  0
 14 32  1  1
 15 33  1  0
 16 34  1  6
 17 35  1  0
 18 36  1  1
 19 37  1  0
 20 38  1  0
 21 39  1  0
M  END

HEADER    PROTEIN                                 04-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUN-20         0                                  
HETATM    1  C   UNK     0    8667.1118665.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8668.4428665.132   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8665.7798665.131   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8664.4468665.901   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8663.1128665.131   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8663.1128663.591   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8664.4458662.822   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8665.7798663.591   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0    8660.4458665.132   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0    8659.1128665.902   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8657.7788665.131   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8657.7788663.591   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8659.1128662.822   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8660.4458663.592   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0    8656.4448662.822   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0    8661.7798662.822   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0    8656.4448665.902   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0    8659.1128667.442   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0    8657.7788668.212   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0    8660.4468668.212   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0    8659.1128661.281   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1                                                            
CONECT    3    4    8    1                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   16                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9   10   14                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14   21                                                  
CONECT   14   13    9   16                                                  
CONECT   15   12                                                            
CONECT   16   14    6                                                       
CONECT   17   11                                                            
CONECT   18   10   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   13                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0240654
HETATM    1  C1  UNL     1       5.929   0.891  -0.232  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.141   0.324  -1.382  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.756   0.018  -0.939  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.758   0.964  -1.035  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.453   0.677  -0.619  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.158  -0.555  -0.110  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.078  -0.966   0.333  1.00  0.00           O  
HETATM    8  C7  UNL     1      -1.246  -0.232   0.354  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.760  -0.188   1.649  1.00  0.00           O  
HETATM   10  C8  UNL     1      -3.042   0.295   1.728  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.025  -0.745   2.146  1.00  0.00           C  
HETATM   12  O3  UNL     1      -5.231  -0.406   2.249  1.00  0.00           O  
HETATM   13  O4  UNL     1      -3.638  -2.028   2.412  1.00  0.00           O  
HETATM   14  C10 UNL     1      -3.516   1.022   0.508  1.00  0.00           C  
HETATM   15  O5  UNL     1      -2.826   2.255   0.464  1.00  0.00           O  
HETATM   16  C11 UNL     1      -3.343   0.266  -0.768  1.00  0.00           C  
HETATM   17  O6  UNL     1      -4.531  -0.202  -1.305  1.00  0.00           O  
HETATM   18  C12 UNL     1      -2.324  -0.830  -0.566  1.00  0.00           C  
HETATM   19  O7  UNL     1      -1.761  -1.100  -1.811  1.00  0.00           O  
HETATM   20  C13 UNL     1       2.168  -1.509  -0.015  1.00  0.00           C  
HETATM   21  C14 UNL     1       3.446  -1.224  -0.424  1.00  0.00           C  
HETATM   22  H1  UNL     1       6.567   0.112   0.202  1.00  0.00           H  
HETATM   23  H2  UNL     1       5.216   1.201   0.564  1.00  0.00           H  
HETATM   24  H3  UNL     1       6.501   1.807  -0.518  1.00  0.00           H  
HETATM   25  H4  UNL     1       5.155   1.060  -2.216  1.00  0.00           H  
HETATM   26  H5  UNL     1       5.615  -0.624  -1.730  1.00  0.00           H  
HETATM   27  H6  UNL     1       2.957   1.948  -1.432  1.00  0.00           H  
HETATM   28  H7  UNL     1       0.679   1.421  -0.696  1.00  0.00           H  
HETATM   29  H8  UNL     1      -1.083   0.784  -0.046  1.00  0.00           H  
HETATM   30  H9  UNL     1      -3.047   1.052   2.568  1.00  0.00           H  
HETATM   31  H10 UNL     1      -2.890  -2.271   3.078  1.00  0.00           H  
HETATM   32  H11 UNL     1      -4.592   1.267   0.670  1.00  0.00           H  
HETATM   33  H12 UNL     1      -3.131   2.758   1.280  1.00  0.00           H  
HETATM   34  H13 UNL     1      -2.912   0.969  -1.536  1.00  0.00           H  
HETATM   35  H14 UNL     1      -5.263   0.092  -0.673  1.00  0.00           H  
HETATM   36  H15 UNL     1      -2.735  -1.758  -0.171  1.00  0.00           H  
HETATM   37  H16 UNL     1      -1.725  -2.045  -2.027  1.00  0.00           H  
HETATM   38  H17 UNL     1       1.973  -2.510   0.388  1.00  0.00           H  
HETATM   39  H18 UNL     1       4.227  -1.991  -0.340  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4    4   21
CONECT    4    5   27
CONECT    5    6    6   28
CONECT    6    7   20
CONECT    7    8
CONECT    8    9   18   29
CONECT    9   10
CONECT   10   11   14   30
CONECT   11   12   12   13
CONECT   13   31
CONECT   14   15   16   32
CONECT   15   33
CONECT   16   17   18   34
CONECT   17   35
CONECT   18   19   36
CONECT   19   37
CONECT   20   21   21   38
CONECT   21   39
END

HMDB0240654
     RDKit          3D
4-Ethylphenol glucuronide
 39 40  0  0  0  0  0  0  0  0999 V2000
    5.9292    0.8913   -0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1412    0.3243   -1.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.0175   -0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7578    0.9640   -1.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4526    0.6773   -0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579   -0.5548   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0781   -0.9664    0.3333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460   -0.2321    0.3540 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7604   -0.1883    1.6493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0422    0.2954    1.7276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0245   -0.7455    2.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2309   -0.4058    2.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6375   -2.0279    2.4117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5165    1.0221    0.5076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8257    2.2554    0.4637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3430    0.2658   -0.7678 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5313   -0.2017   -1.3051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3239   -0.8300   -0.5655 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7612   -1.0998   -1.8108 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680   -1.5088   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457   -1.2243   -0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5666    0.1122    0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2163    1.2012    0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5007    1.8075   -0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1553    1.0598   -2.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6154   -0.6237   -1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9567    1.9479   -1.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6793    1.4210   -0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0832    0.7843   -0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0468    1.0520    2.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8895   -2.2713    3.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5923    1.2667    0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1307    2.7581    1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9124    0.9692   -1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2626    0.0918   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351   -1.7576   -0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7248   -2.0451   -2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9727   -2.5105    0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2270   -1.9912   -0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  6 20  1  0
 20 21  2  0
 21  3  1  0
 18  8  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  4 27  1  0
  5 28  1  0
  8 29  1  6
 10 30  1  1
 13 31  1  0
 14 32  1  1
 15 33  1  0
 16 34  1  6
 17 35  1  0
 18 36  1  1
 19 37  1  0
 20 38  1  0
 21 39  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2S,3S,4S,5R,6S)-6-(4-Ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylate	HMDB
4-Ethylphenolglucuronide	HMDB
4-Ethylphenyl beta-D-glucopyranosiduronic acid	HMDB
4-Ethylphenyl β-D-glucopyranosiduronic acid	HMDB
4-Ethylphenol glucuronide	HMDB

Chemical Formula

C₁₄H₁₈O₇

Average Molecular Weight

298.291

Monoisotopic Molecular Weight

298.10525292

IUPAC Name

(2S,3S,4S,5R,6S)-6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

628688-74-4

SMILES

CCC1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1

InChI Identifier

InChI=1S/C14H18O7/c1-2-7-3-5-8(6-4-7)20-14-11(17)9(15)10(16)12(21-14)13(18)19/h3-6,9-12,14-17H,2H2,1H3,(H,18,19)/t9-,10-,11+,12-,14+/m0/s1

InChI Key

VCVXAAYLLIDUGA-BYNIDDHOSA-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
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
O-glycosyl compound
Phenoxy compound
Phenol ether
Beta-hydroxy acid
Benzenoid
Pyran
Oxane
Monosaccharide
Hydroxy acid
Monocyclic benzene moiety
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 30087103)

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	0.03	ALOGPS
logP	0.68	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	3.29	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	69.69 m³·mol⁻¹	ChemAxon
Polarizability	29.01 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
DeepCCS	[M+H]+	174.277	30932474
DeepCCS	[M-H]-	171.881	30932474
DeepCCS	[M-2H]-	205.032	30932474
DeepCCS	[M+Na]+	180.189	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Ethylphenol glucuronide	CCC1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1	3983.2	Standard polar	33892256
4-Ethylphenol glucuronide	CCC1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1	2539.8	Standard non polar	33892256
4-Ethylphenol glucuronide	CCC1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1	2564.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Ethylphenol glucuronide,1TMS,isomer #1	CCC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1	2420.2	Semi standard non polar	33892256
4-Ethylphenol glucuronide,1TMS,isomer #2	CCC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1	2441.3	Semi standard non polar	33892256
4-Ethylphenol glucuronide,1TMS,isomer #3	CCC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1	2436.9	Semi standard non polar	33892256
4-Ethylphenol glucuronide,1TMS,isomer #4	CCC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1	2387.6	Semi standard non polar	33892256
4-Ethylphenol glucuronide,2TMS,isomer #1	CCC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1	2407.8	Semi standard non polar	33892256
4-Ethylphenol glucuronide,2TMS,isomer #2	CCC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1	2441.8	Semi standard non polar	33892256
4-Ethylphenol glucuronide,2TMS,isomer #3	CCC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1	2446.7	Semi standard non polar	33892256
4-Ethylphenol glucuronide,2TMS,isomer #4	CCC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1	2411.1	Semi standard non polar	33892256
4-Ethylphenol glucuronide,2TMS,isomer #5	CCC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	2451.6	Semi standard non polar	33892256
4-Ethylphenol glucuronide,2TMS,isomer #6	CCC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1	2404.9	Semi standard non polar	33892256
4-Ethylphenol glucuronide,3TMS,isomer #1	CCC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1	2459.6	Semi standard non polar	33892256
4-Ethylphenol glucuronide,3TMS,isomer #2	CCC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1	2469.5	Semi standard non polar	33892256
4-Ethylphenol glucuronide,3TMS,isomer #3	CCC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	2476.8	Semi standard non polar	33892256
4-Ethylphenol glucuronide,3TMS,isomer #4	CCC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	2463.1	Semi standard non polar	33892256
4-Ethylphenol glucuronide,4TMS,isomer #1	CCC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	2537.6	Semi standard non polar	33892256
4-Ethylphenol glucuronide,1TBDMS,isomer #1	CCC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C1	2685.0	Semi standard non polar	33892256
4-Ethylphenol glucuronide,1TBDMS,isomer #2	CCC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1	2710.4	Semi standard non polar	33892256
4-Ethylphenol glucuronide,1TBDMS,isomer #3	CCC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	2705.3	Semi standard non polar	33892256
4-Ethylphenol glucuronide,1TBDMS,isomer #4	CCC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1	2649.7	Semi standard non polar	33892256
4-Ethylphenol glucuronide,2TBDMS,isomer #1	CCC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C1	2927.6	Semi standard non polar	33892256
4-Ethylphenol glucuronide,2TBDMS,isomer #2	CCC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1	2959.5	Semi standard non polar	33892256
4-Ethylphenol glucuronide,2TBDMS,isomer #3	CCC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	2973.9	Semi standard non polar	33892256
4-Ethylphenol glucuronide,2TBDMS,isomer #4	CCC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1	2942.4	Semi standard non polar	33892256
4-Ethylphenol glucuronide,2TBDMS,isomer #5	CCC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	2975.5	Semi standard non polar	33892256
4-Ethylphenol glucuronide,2TBDMS,isomer #6	CCC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	2933.4	Semi standard non polar	33892256
4-Ethylphenol glucuronide,3TBDMS,isomer #1	CCC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1	3177.4	Semi standard non polar	33892256
4-Ethylphenol glucuronide,3TBDMS,isomer #2	CCC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	3198.1	Semi standard non polar	33892256
4-Ethylphenol glucuronide,3TBDMS,isomer #3	CCC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	3172.4	Semi standard non polar	33892256
4-Ethylphenol glucuronide,3TBDMS,isomer #4	CCC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	3180.0	Semi standard non polar	33892256
4-Ethylphenol glucuronide,4TBDMS,isomer #1	CCC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	3402.5	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 - 4-Ethylphenol glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Ethylphenol glucuronide 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 - 4-Ethylphenol glucuronide 10V, Positive-QTOF	splash10-006t-0890000000-7b5dd36b5839eb9cf96d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ethylphenol glucuronide 20V, Positive-QTOF	splash10-00dj-2920000000-d2e1cbaf7b93a9cd0848	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ethylphenol glucuronide 40V, Positive-QTOF	splash10-0fk9-2900000000-1a2ca7e23d6871b630b0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ethylphenol glucuronide 10V, Negative-QTOF	splash10-0002-0490000000-e8dc42648e7b2b719301	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ethylphenol glucuronide 20V, Negative-QTOF	splash10-00xr-2910000000-322c6f13d3eeba3070d0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ethylphenol glucuronide 40V, Negative-QTOF	splash10-014l-7900000000-97ba1c12f1e35a544ffe	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
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	30087103	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

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

Not Available

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

Mair RD, Sirich TL, Plummer NS, Meyer TW: Characteristics of Colon-Derived Uremic Solutes. Clin J Am Soc Nephrol. 2018 Sep 7;13(9):1398-1404. doi: 10.2215/CJN.03150318. Epub 2018 Aug 7. [PubMed:30087103 ]

Showing metabocard for 4-Ethylphenol glucuronide (HMDB0240654)

MOL for HMDB0240654 (4-Ethylphenol glucuronide)

3D MOL for HMDB0240654 (4-Ethylphenol glucuronide)

3D SDF for HMDB0240654 (4-Ethylphenol glucuronide)

3D-SDF for HMDB0240654 (4-Ethylphenol glucuronide)

PDB for HMDB0240654 (4-Ethylphenol glucuronide)

3D PDB for HMDB0240654 (4-Ethylphenol glucuronide)

SMILES for HMDB0240654 (4-Ethylphenol glucuronide)

INCHI for HMDB0240654 (4-Ethylphenol glucuronide)

Structure for HMDB0240654 (4-Ethylphenol glucuronide)

3D Structure for HMDB0240654 (4-Ethylphenol glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra