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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:08:15 UTC

Update Date

2021-09-26 23:17:04 UTC

HMDB ID

HMDB0259508

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Quinol glucuronide

Description

Quinol 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. Based on a literature review a small amount of articles have been published on Quinol glucuronide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Quinol glucuronide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Quinol glucuronide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0259508
     RDKit          3D
Quinol glucuronide
 34 35  0  0  0  0  0  0  0  0999 V2000
   -3.5571    2.4904    0.6496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879    2.0973   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6100    2.8810   -1.3713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1008    0.8267   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2792    0.4772   -1.1470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3933   -0.4973   -0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4800    0.1214    0.1906 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8184    0.3440    0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5368   -0.0525   -1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9086    0.1964   -1.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6033    0.8320   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9818    1.0703   -0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8782    1.2294    1.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5246    0.9970    1.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.7111   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567   -2.3110    0.7549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3191   -1.4503    0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0608   -2.6243    0.7347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1081   -0.3269    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1612    0.0915    0.8029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6357    3.8997   -1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4781    0.8428    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1606   -0.8266   -1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018   -0.5587   -1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691   -0.1269   -1.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5679    0.3299    0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4337    1.7297    1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9809    1.3183    1.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2912   -2.4496   -0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1714   -3.2816    0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0542   -1.1393    1.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9928   -3.1142   -0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4399   -0.6432   -0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7761   -0.6617    0.9411 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  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  6 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19  4  1  0
 14  8  1  0
  3 21  1  0
  4 22  1  0
  6 23  1  0
  9 24  1  0
 10 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
M  END

  Mrv1652308231908432D          

 20 21  0  0  0  0            999 V2000
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13  5  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 11  2  0  0  0  0
 18 11  1  0  0  0  0
 19  6  1  0  0  0  0
 19 12  1  0  0  0  0
 20 10  1  0  0  0  0
 20 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259508

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O8/c13-5-1-3-6(4-2-5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12-16H,(H,17,18)

> <INCHI_KEY>
KCWGTTYNHQOGSJ-UHFFFAOYSA-N

> <FORMULA>
C12H14O8

> <MOLECULAR_WEIGHT>
286.236

> <EXACT_MASS>
286.068867411

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
26.204057411560402

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.57

> <JCHEM_LOGP>
-0.5816783826666665

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.820594748507983

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0783855320426903

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267614248698

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
62.031600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259508
     RDKit          3D
Quinol glucuronide
 34 35  0  0  0  0  0  0  0  0999 V2000
   -3.5571    2.4904    0.6496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879    2.0973   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6100    2.8810   -1.3713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1008    0.8267   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2792    0.4772   -1.1470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3933   -0.4973   -0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4800    0.1214    0.1906 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8184    0.3440    0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5368   -0.0525   -1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9086    0.1964   -1.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6033    0.8320   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9818    1.0703   -0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8782    1.2294    1.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5246    0.9970    1.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.7111   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567   -2.3110    0.7549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3191   -1.4503    0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0608   -2.6243    0.7347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1081   -0.3269    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1612    0.0915    0.8029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6357    3.8997   -1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4781    0.8428    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1606   -0.8266   -1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018   -0.5587   -1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691   -0.1269   -1.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5679    0.3299    0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4337    1.7297    1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9809    1.3183    1.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2912   -2.4496   -0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1714   -3.2816    0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0542   -1.1393    1.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9928   -3.1142   -0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4399   -0.6432   -0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7761   -0.6617    0.9411 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  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  6 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19  4  1  0
 14  8  1  0
  3 21  1  0
  4 22  1  0
  6 23  1  0
  9 24  1  0
 10 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
M  END

HEADER    PROTEIN                                 23-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-AUG-19         0                                  
HETATM    1  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   3.850   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       1.334  11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
CONECT    1    3    5                                                       
CONECT    2    4    5                                                       
CONECT    3    1    6                                                       
CONECT    4    2    6                                                       
CONECT    5    1    2   13                                                  
CONECT    6    3    4   19                                                  
CONECT    7    8    9   14                                                  
CONECT    8    7   10   15                                                  
CONECT    9    7   12   16                                                  
CONECT   10    8   11   20                                                  
CONECT   11   10   17   18                                                  
CONECT   12    9   19   20                                                  
CONECT   13    5                                                            
CONECT   14    7                                                            
CONECT   15    8                                                            
CONECT   16    9                                                            
CONECT   17   11                                                            
CONECT   18   11                                                            
CONECT   19    6   12                                                       
CONECT   20   10   12                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0259508
HETATM    1  O1  UNL     1      -3.557   2.490   0.650  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.788   2.097  -0.255  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.610   2.881  -1.371  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.101   0.827  -0.108  1.00  0.00           C  
HETATM    5  O3  UNL     1      -1.279   0.477  -1.147  1.00  0.00           O  
HETATM    6  C3  UNL     1      -0.393  -0.497  -0.698  1.00  0.00           C  
HETATM    7  O4  UNL     1       0.480   0.121   0.191  1.00  0.00           O  
HETATM    8  C4  UNL     1       1.818   0.344   0.084  1.00  0.00           C  
HETATM    9  C5  UNL     1       2.537  -0.052  -1.016  1.00  0.00           C  
HETATM   10  C6  UNL     1       3.909   0.196  -1.083  1.00  0.00           C  
HETATM   11  C7  UNL     1       4.603   0.832  -0.086  1.00  0.00           C  
HETATM   12  O5  UNL     1       5.982   1.070  -0.178  1.00  0.00           O  
HETATM   13  C8  UNL     1       3.878   1.229   1.019  1.00  0.00           C  
HETATM   14  C9  UNL     1       2.525   0.997   1.112  1.00  0.00           C  
HETATM   15  C10 UNL     1      -1.072  -1.711  -0.141  1.00  0.00           C  
HETATM   16  O6  UNL     1      -0.157  -2.311   0.755  1.00  0.00           O  
HETATM   17  C11 UNL     1      -2.319  -1.450   0.616  1.00  0.00           C  
HETATM   18  O7  UNL     1      -3.061  -2.624   0.735  1.00  0.00           O  
HETATM   19  C12 UNL     1      -3.108  -0.327   0.020  1.00  0.00           C  
HETATM   20  O8  UNL     1      -4.161   0.092   0.803  1.00  0.00           O  
HETATM   21  H1  UNL     1      -2.636   3.900  -1.317  1.00  0.00           H  
HETATM   22  H2  UNL     1      -1.478   0.843   0.820  1.00  0.00           H  
HETATM   23  H3  UNL     1       0.161  -0.827  -1.595  1.00  0.00           H  
HETATM   24  H4  UNL     1       2.102  -0.559  -1.860  1.00  0.00           H  
HETATM   25  H5  UNL     1       4.469  -0.127  -1.971  1.00  0.00           H  
HETATM   26  H6  UNL     1       6.568   0.330   0.197  1.00  0.00           H  
HETATM   27  H7  UNL     1       4.434   1.730   1.800  1.00  0.00           H  
HETATM   28  H8  UNL     1       1.981   1.318   1.988  1.00  0.00           H  
HETATM   29  H9  UNL     1      -1.291  -2.450  -0.946  1.00  0.00           H  
HETATM   30  H10 UNL     1      -0.171  -3.282   0.683  1.00  0.00           H  
HETATM   31  H11 UNL     1      -2.054  -1.139   1.669  1.00  0.00           H  
HETATM   32  H12 UNL     1      -2.993  -3.114  -0.128  1.00  0.00           H  
HETATM   33  H13 UNL     1      -3.440  -0.643  -0.992  1.00  0.00           H  
HETATM   34  H14 UNL     1      -4.776  -0.662   0.941  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   21
CONECT    4    5   19   22
CONECT    5    6
CONECT    6    7   15   23
CONECT    7    8
CONECT    8    9    9   14
CONECT    9   10   24
CONECT   10   11   11   25
CONECT   11   12   13
CONECT   12   26
CONECT   13   14   14   27
CONECT   14   28
CONECT   15   16   17   29
CONECT   16   30
CONECT   17   18   19   31
CONECT   18   32
CONECT   19   20   33
CONECT   20   34
END

HMDB0259508
     RDKit          3D
Quinol glucuronide
 34 35  0  0  0  0  0  0  0  0999 V2000
   -3.5571    2.4904    0.6496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879    2.0973   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6100    2.8810   -1.3713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1008    0.8267   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2792    0.4772   -1.1470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3933   -0.4973   -0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4800    0.1214    0.1906 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8184    0.3440    0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5368   -0.0525   -1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9086    0.1964   -1.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6033    0.8320   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9818    1.0703   -0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8782    1.2294    1.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5246    0.9970    1.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.7111   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567   -2.3110    0.7549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3191   -1.4503    0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0608   -2.6243    0.7347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1081   -0.3269    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1612    0.0915    0.8029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6357    3.8997   -1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4781    0.8428    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1606   -0.8266   -1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018   -0.5587   -1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691   -0.1269   -1.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5679    0.3299    0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4337    1.7297    1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9809    1.3183    1.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2912   -2.4496   -0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1714   -3.2816    0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0542   -1.1393    1.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9928   -3.1142   -0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4399   -0.6432   -0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7761   -0.6617    0.9411 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  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  6 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19  4  1  0
 14  8  1  0
  3 21  1  0
  4 22  1  0
  6 23  1  0
  9 24  1  0
 10 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3,4,5-Trihydroxy-6-(4-hydroxyphenoxy)oxane-2-carboxylate	HMDB

Chemical Formula

C₁₂H₁₄O₈

Average Molecular Weight

286.236

Monoisotopic Molecular Weight

286.068867411

IUPAC Name

3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C12H14O8/c13-5-1-3-6(4-2-5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12-16H,(H,17,18)

InChI Key

KCWGTTYNHQOGSJ-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
O-glycosyl compound
4-alkoxyphenol
Phenoxy compound
Phenol ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Benzenoid
Pyran
Monosaccharide
Oxane
Monocyclic benzene moiety
Hydroxy acid
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0135181)

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	-0.58	ChemAxon
logS	-0.98	ALOGPS
pKa (Strongest Acidic)	3.08	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	62.03 m³·mol⁻¹	ChemAxon
Polarizability	26.2 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
DeepCCS	[M+H]+	160.537	30932474
DeepCCS	[M-H]-	158.179	30932474
DeepCCS	[M-2H]-	191.066	30932474
DeepCCS	[M+Na]+	166.631	30932474
AllCCS	[M+H]+	166.0	32859911
AllCCS	[M+H-H2O]+	162.5	32859911
AllCCS	[M+NH4]+	169.2	32859911
AllCCS	[M+Na]+	170.1	32859911
AllCCS	[M-H]-	161.4	32859911
AllCCS	[M+Na-2H]-	161.2	32859911
AllCCS	[M+HCOO]-	161.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Quinol glucuronide	OC1C(O)C(OC2=CC=C(O)C=C2)OC(C1O)C(O)=O	4791.5	Standard polar	33892256
Quinol glucuronide	OC1C(O)C(OC2=CC=C(O)C=C2)OC(C1O)C(O)=O	2896.7	Standard non polar	33892256
Quinol glucuronide	OC1C(O)C(OC2=CC=C(O)C=C2)OC(C1O)C(O)=O	2685.1	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 - 3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxane-2-carboxylic acid GC-MS (5 TMS) - 70eV, Positive	splash10-001i-2201049000-5357fd92e52cc9d8ef01	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxane-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9630000000-bc3edf5fa9c2bfa1fb47	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxane-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 - 3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxane-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 - 3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxane-2-carboxylic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxane-2-carboxylic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxane-2-carboxylic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxane-2-carboxylic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxane-2-carboxylic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxane-2-carboxylic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxane-2-carboxylic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxane-2-carboxylic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxane-2-carboxylic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxane-2-carboxylic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxane-2-carboxylic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxane-2-carboxylic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxane-2-carboxylic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxane-2-carboxylic acid GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxane-2-carboxylic acid GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxane-2-carboxylic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxane-2-carboxylic acid GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxane-2-carboxylic acid GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxane-2-carboxylic acid GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxane-2-carboxylic acid GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxane-2-carboxylic acid GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-05	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 - Quinol glucuronide 10V, Positive-QTOF	splash10-03xr-0890000000-d0a76320332a97baa197	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quinol glucuronide 20V, Positive-QTOF	splash10-03di-0900000000-53df4d14200499306504	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quinol glucuronide 40V, Positive-QTOF	splash10-03e9-9600000000-ba1894f0230c77ec0faf	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quinol glucuronide 10V, Negative-QTOF	splash10-052r-0590000000-b2c4fa2a6c1611836e07	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quinol glucuronide 20V, Negative-QTOF	splash10-0a4i-1930000000-eb132ea5cf4ac02332d5	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quinol glucuronide 40V, Negative-QTOF	splash10-0a4i-5900000000-386ac8d0f6596ffc958c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quinol glucuronide 10V, Negative-QTOF	splash10-0ap0-0790000000-028fb71e224df65f47c3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quinol glucuronide 20V, Negative-QTOF	splash10-0a4i-5920000000-d841f10b89a87617520e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quinol glucuronide 40V, Negative-QTOF	splash10-0a4i-9500000000-5d3a106f66eb65bb07ee	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quinol glucuronide 10V, Positive-QTOF	splash10-000i-0980000000-b99b7353c4b7f0313761	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quinol glucuronide 20V, Positive-QTOF	splash10-03xr-2960000000-7c33e03b8d0b94f6e231	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quinol glucuronide 40V, Positive-QTOF	splash10-0c01-7900000000-5247f9c2189d94716b11	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

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	Not Specified	Not Specified	Normal	31557052	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

FDB092161

KNApSAcK ID

Not Available

Chemspider ID

13902011

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18938462

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Quinol glucuronide (HMDB0259508)

MOL for HMDB0259508 (Quinol glucuronide)

3D MOL for HMDB0259508 (Quinol glucuronide)

3D SDF for HMDB0259508 (Quinol glucuronide)

3D-SDF for HMDB0259508 (Quinol glucuronide)

PDB for HMDB0259508 (Quinol glucuronide)

3D PDB for HMDB0259508 (Quinol glucuronide)

SMILES for HMDB0259508 (Quinol glucuronide)

INCHI for HMDB0259508 (Quinol glucuronide)

Structure for HMDB0259508 (Quinol glucuronide)

3D Structure for HMDB0259508 (Quinol glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra