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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (18) Show 18 proteins XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2008-09-15 15:55:52 UTC

Update Date

2021-09-14 15:39:02 UTC

HMDB ID

HMDB0010313

Secondary Accession Numbers

HMDB10313

Metabolite Identification

Common Name

1-Salicylate glucuronide

Description

1-salicylate glucuronide is a natural human metabolite of 1-salicylate generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.

Structure

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

HMDB0010313
     RDKit          3D
1-Salicylate glucuronide
 36 37  0  0  0  0  0  0  0  0999 V2000
    1.3715    1.7772   -1.9867 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256    1.7865   -1.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4985    2.5496   -2.1993 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603    1.0230   -0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1786    1.0665    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5696    0.3780    1.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6496   -0.3876    1.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3705   -0.4562    1.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426    0.2610    0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922    0.1563   -0.0441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5439    0.0529   -0.4137 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3954    0.6495    0.5129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7197    0.3705    0.3804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4420    0.9359    1.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6977    0.8197    1.6980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8004    1.6478    2.5717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0490   -1.0920    0.3063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5522   -1.4175   -0.9464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7283   -1.8623    0.4638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0935   -1.4249    1.6237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9046   -1.3996   -0.7088 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6093   -1.4906   -1.8895 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    3.5547   -2.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8901    1.6778   -0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5800    0.4175    1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9438   -0.9501    2.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5870   -1.0408    1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8068    0.5830   -1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1125    0.8633   -0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0798    2.3094    2.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7402   -1.4451    1.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5071   -1.6104   -0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8997   -2.9517    0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6571   -0.9189    2.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284   -1.9812   -0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845   -2.4511   -2.0630 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  2  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  4  1  0
 21 11  1  0
  3 23  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
 11 28  1  6
 13 29  1  6
 16 30  1  0
 17 31  1  1
 18 32  1  0
 19 33  1  1
 20 34  1  0
 21 35  1  6
 22 36  1  0
M  END


  Mrv0541 02241200492D          

 22 23  0  0  1  0            999 V2000
   16.8177   -5.9221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2467   -5.9221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8177   -8.3972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3888   -7.5721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2467   -7.5721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6743   -6.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3888   -5.0971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3902   -4.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6757   -5.9221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8177   -7.5721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1033   -7.1596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5322   -7.1596    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1033   -6.3346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5322   -6.3346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3888   -5.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2467   -5.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9612   -4.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5322   -4.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9612   -3.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5322   -3.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2467   -3.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6757   -5.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14  2  1  1  0  0  0
  2 16  1  0  0  0  0
 10  3  1  1  0  0  0
 11  4  1  6  0  0  0
 12  5  1  6  0  0  0
  6 15  1  0  0  0  0
  7 15  2  0  0  0  0
  8 22  1  0  0  0  0
  9 22  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0010313

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@@H]1[C@@H](O)[C@H](OC2=CC=CC=C2C(O)=O)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H14O9/c14-7-8(15)10(12(19)20)22-13(9(7)16)21-6-4-2-1-3-5(6)11(17)18/h1-4,7-10,13-16H,(H,17,18)(H,19,20)/t7-,8-,9+,10-,13+/m0/s1

> <INCHI_KEY>
JSCWDKKMLIQCMR-CDHFTJPESA-N

> <FORMULA>
C13H14O9

> <MOLECULAR_WEIGHT>
314.2449

> <EXACT_MASS>
314.063782046

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
28.055140519712133

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.46

> <JCHEM_LOGP>
-0.6205301529999996

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.00606313984116

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9002527523862893

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868270518305044

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
67.30690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-salicylate glucuronide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0010313
     RDKit          3D
1-Salicylate glucuronide
 36 37  0  0  0  0  0  0  0  0999 V2000
    1.3715    1.7772   -1.9867 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256    1.7865   -1.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4985    2.5496   -2.1993 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603    1.0230   -0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1786    1.0665    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5696    0.3780    1.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6496   -0.3876    1.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3705   -0.4562    1.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426    0.2610    0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922    0.1563   -0.0441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5439    0.0529   -0.4137 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3954    0.6495    0.5129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7197    0.3705    0.3804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4420    0.9359    1.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6977    0.8197    1.6980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8004    1.6478    2.5717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0490   -1.0920    0.3063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5522   -1.4175   -0.9464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7283   -1.8623    0.4638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0935   -1.4249    1.6237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9046   -1.3996   -0.7088 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6093   -1.4906   -1.8895 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    3.5547   -2.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8901    1.6778   -0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5800    0.4175    1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9438   -0.9501    2.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5870   -1.0408    1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8068    0.5830   -1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1125    0.8633   -0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0798    2.3094    2.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7402   -1.4451    1.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5071   -1.6104   -0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8997   -2.9517    0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6571   -0.9189    2.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284   -1.9812   -0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845   -2.4511   -2.0630 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  2  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  4  1  0
 21 11  1  0
  3 23  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
 11 28  1  6
 13 29  1  6
 16 30  1  0
 17 31  1  1
 18 32  1  0
 19 33  1  1
 20 34  1  0
 21 35  1  6
 22 36  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      31.393 -11.055   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      34.061 -11.055   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      31.393 -15.675   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      28.726 -14.135   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      34.061 -14.135   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      27.392 -11.825   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      28.726  -9.515   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      38.062  -8.745   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      36.728 -11.055   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      31.393 -14.135   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.059 -13.365   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.727 -13.365   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.059 -11.825   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.727 -11.825   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.726 -11.055   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.061  -9.515   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      35.394  -8.745   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.727  -8.745   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      35.394  -7.205   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      32.727  -7.205   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      34.061  -6.435   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      36.728  -9.515   0.000  0.00  0.00           C+0
CONECT    1   13   14                                                       
CONECT    2   14   16                                                       
CONECT    3   10                                                            
CONECT    4   11                                                            
CONECT    5   12                                                            
CONECT    6   15                                                            
CONECT    7   15                                                            
CONECT    8   22                                                            
CONECT    9   22                                                            
CONECT   10    3   11   12                                                  
CONECT   11    4   10   13                                                  
CONECT   12    5   10   14                                                  
CONECT   13    1   11   15                                                  
CONECT   14    1    2   12                                                  
CONECT   15    6    7   13                                                  
CONECT   16    2   17   18                                                  
CONECT   17   16   19   22                                                  
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   21                                                       
CONECT   21   19   20                                                       
CONECT   22    8    9   17                                                  
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0010313
HETATM    1  O1  UNL     1       1.372   1.777  -1.987  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.526   1.786  -1.536  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.499   2.550  -2.199  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.860   1.023  -0.346  1.00  0.00           C  
HETATM    5  C3  UNL     1       4.179   1.066   0.139  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.570   0.378   1.256  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.650  -0.388   1.936  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.370  -0.456   1.501  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.943   0.261   0.330  1.00  0.00           C  
HETATM   10  O3  UNL     1       0.692   0.156  -0.044  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.544   0.053  -0.414  1.00  0.00           C  
HETATM   12  O4  UNL     1      -1.395   0.649   0.513  1.00  0.00           O  
HETATM   13  C9  UNL     1      -2.720   0.371   0.380  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.442   0.936   1.543  1.00  0.00           C  
HETATM   15  O5  UNL     1      -4.698   0.820   1.698  1.00  0.00           O  
HETATM   16  O6  UNL     1      -2.800   1.648   2.572  1.00  0.00           O  
HETATM   17  C11 UNL     1      -3.049  -1.092   0.306  1.00  0.00           C  
HETATM   18  O7  UNL     1      -3.552  -1.417  -0.946  1.00  0.00           O  
HETATM   19  C12 UNL     1      -1.728  -1.862   0.464  1.00  0.00           C  
HETATM   20  O8  UNL     1      -1.093  -1.425   1.624  1.00  0.00           O  
HETATM   21  C13 UNL     1      -0.905  -1.400  -0.709  1.00  0.00           C  
HETATM   22  O9  UNL     1      -1.609  -1.491  -1.890  1.00  0.00           O  
HETATM   23  H1  UNL     1       3.435   3.555  -2.133  1.00  0.00           H  
HETATM   24  H2  UNL     1       4.890   1.678  -0.413  1.00  0.00           H  
HETATM   25  H3  UNL     1       5.580   0.418   1.620  1.00  0.00           H  
HETATM   26  H4  UNL     1       3.944  -0.950   2.836  1.00  0.00           H  
HETATM   27  H5  UNL     1       1.587  -1.041   1.987  1.00  0.00           H  
HETATM   28  H6  UNL     1      -0.807   0.583  -1.395  1.00  0.00           H  
HETATM   29  H7  UNL     1      -3.112   0.863  -0.526  1.00  0.00           H  
HETATM   30  H8  UNL     1      -2.080   2.309   2.402  1.00  0.00           H  
HETATM   31  H9  UNL     1      -3.740  -1.445   1.067  1.00  0.00           H  
HETATM   32  H10 UNL     1      -4.507  -1.610  -0.965  1.00  0.00           H  
HETATM   33  H11 UNL     1      -1.900  -2.952   0.492  1.00  0.00           H  
HETATM   34  H12 UNL     1      -1.657  -0.919   2.229  1.00  0.00           H  
HETATM   35  H13 UNL     1       0.028  -1.981  -0.830  1.00  0.00           H  
HETATM   36  H14 UNL     1      -1.784  -2.451  -2.063  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   23
CONECT    4    5    5    9
CONECT    5    6   24
CONECT    6    7    7   25
CONECT    7    8   26
CONECT    8    9    9   27
CONECT    9   10
CONECT   10   11
CONECT   11   12   21   28
CONECT   12   13
CONECT   13   14   17   29
CONECT   14   15   15   16
CONECT   16   30
CONECT   17   18   19   31
CONECT   18   32
CONECT   19   20   21   33
CONECT   20   34
CONECT   21   22   35
CONECT   22   36
END

HMDB0010313
     RDKit          3D
1-Salicylate glucuronide
 36 37  0  0  0  0  0  0  0  0999 V2000
    1.3715    1.7772   -1.9867 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256    1.7865   -1.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4985    2.5496   -2.1993 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603    1.0230   -0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1786    1.0665    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5696    0.3780    1.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6496   -0.3876    1.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3705   -0.4562    1.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426    0.2610    0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922    0.1563   -0.0441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5439    0.0529   -0.4137 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3954    0.6495    0.5129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7197    0.3705    0.3804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4420    0.9359    1.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6977    0.8197    1.6980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8004    1.6478    2.5717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0490   -1.0920    0.3063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5522   -1.4175   -0.9464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7283   -1.8623    0.4638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0935   -1.4249    1.6237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9046   -1.3996   -0.7088 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6093   -1.4906   -1.8895 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    3.5547   -2.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8901    1.6778   -0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5800    0.4175    1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9438   -0.9501    2.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5870   -1.0408    1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8068    0.5830   -1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1125    0.8633   -0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0798    2.3094    2.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7402   -1.4451    1.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5071   -1.6104   -0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8997   -2.9517    0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6571   -0.9189    2.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284   -1.9812   -0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845   -2.4511   -2.0630 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  2  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  4  1  0
 21 11  1  0
  3 23  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
 11 28  1  6
 13 29  1  6
 16 30  1  0
 17 31  1  1
 18 32  1  0
 19 33  1  1
 20 34  1  0
 21 35  1  6
 22 36  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-Salicylic acid glucuronide	Generator
Salicylphenolic glucuronide	HMDB
Phenolic sa glucuronide	HMDB
Salicyl phenolic glucuronide	HMDB

Chemical Formula

C₁₃H₁₄O₉

Average Molecular Weight

314.2449

Monoisotopic Molecular Weight

314.063782046

IUPAC Name

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

Traditional Name

1-salicylate glucuronide

CAS Registry Number

Not Available

SMILES

O[C@@H]1[C@@H](O)[C@H](OC2=CC=CC=C2C(O)=O)O[C@@H]([C@H]1O)C(O)=O

InChI Identifier

InChI=1S/C13H14O9/c14-7-8(15)10(12(19)20)22-13(9(7)16)21-6-4-2-1-3-5(6)11(17)18/h1-4,7-10,13-16H,(H,17,18)(H,19,20)/t7-,8-,9+,10-,13+/m0/s1

InChI Key

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

benzoic acids (CHEBI:73961 )
beta-D-glucosiduronic acid (CHEBI:73961 )

Ontology

Not Available

Blood (HMDB: HMDB0010313)
Urine (HMDB: HMDB0010313)

Organ

Liver (HMDB: HMDB0010313)
Kidney (HMDB: HMDB0010313)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Cellular substructure

Cytoplasm (HMDB: HMDB0010313)

Source

Endogenous

Endogenous (HMDB: HMDB0010313)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0010313)

Coffee and coffee product

Coffee product

Coffee products (HMDB: HMDB0010313)

Tea

Tea products (HMDB: HMDB0010313)

Fat and oil

Olive oil (HMDB: HMDB0010313)

Fruit

Fruits (HMDB: HMDB0010313)

Vegetable

Vegetables (HMDB: HMDB0010313)

Legumes (HMDB: HMDB0010313)

Cereal and cereal product

Cereal product

Whole grain cereal products (HMDB: HMDB0010313)

Nut

Nuts (HMDB: HMDB0010313)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0010313)

Process

Not Available

Role

Biological role

Drug metabolite (HMDB: HMDB0010313)

Physical Properties

State

Solid

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

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	MetCCS_train_neg	157.842	30932474
[M-H]-	Not Available	157.842	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000404

Predicted Molecular Properties

Property	Value	Source
Water Solubility	18.1 g/L	ALOGPS
logP	-0.46	ALOGPS
logP	-0.62	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	2.9	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	4	ChemAxon
Refractivity	67.31 m³·mol⁻¹	ChemAxon
Polarizability	28.06 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	168.997	31661259
DarkChem	[M-H]-	163.714	31661259
DeepCCS	[M+H]+	165.783	30932474
DeepCCS	[M-H]-	163.388	30932474
DeepCCS	[M-2H]-	197.114	30932474
DeepCCS	[M+Na]+	171.826	30932474
AllCCS	[M+H]+	170.1	32859911
AllCCS	[M+H-H2O]+	167.0	32859911
AllCCS	[M+NH4]+	173.1	32859911
AllCCS	[M+Na]+	173.9	32859911
AllCCS	[M-H]-	165.8	32859911
AllCCS	[M+Na-2H]-	165.5	32859911
AllCCS	[M+HCOO]-	165.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Salicylate glucuronide	O[C@@H]1[C@@H](O)[C@H](OC2=CC=CC=C2C(O)=O)O[C@@H]([C@H]1O)C(O)=O	4112.1	Standard polar	33892256
1-Salicylate glucuronide	O[C@@H]1[C@@H](O)[C@H](OC2=CC=CC=C2C(O)=O)O[C@@H]([C@H]1O)C(O)=O	2582.1	Standard non polar	33892256
1-Salicylate glucuronide	O[C@@H]1[C@@H](O)[C@H](OC2=CC=CC=C2C(O)=O)O[C@@H]([C@H]1O)C(O)=O	2668.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Salicylate glucuronide,1TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=CC=C2C(=O)O)O[C@H](C(=O)O)[C@H]1O	2628.5	Semi standard non polar	33892256
1-Salicylate glucuronide,1TMS,isomer #2	C[Si](C)(C)O[C@H]1[C@H](OC2=CC=CC=C2C(=O)O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	2624.8	Semi standard non polar	33892256
1-Salicylate glucuronide,1TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	2600.0	Semi standard non polar	33892256
1-Salicylate glucuronide,1TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC=C2C(=O)O)[C@H](O)[C@H]1O	2638.0	Semi standard non polar	33892256
1-Salicylate glucuronide,1TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	2634.7	Semi standard non polar	33892256
1-Salicylate glucuronide,2TMS,isomer #1	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=CC=C2C(=O)O)[C@@H]1O[Si](C)(C)C	2619.5	Semi standard non polar	33892256
1-Salicylate glucuronide,2TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	2637.3	Semi standard non polar	33892256
1-Salicylate glucuronide,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	2581.8	Semi standard non polar	33892256
1-Salicylate glucuronide,2TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	2627.2	Semi standard non polar	33892256
1-Salicylate glucuronide,2TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC=C2C(=O)O)[C@H](O)[C@H]1O[Si](C)(C)C	2624.7	Semi standard non polar	33892256
1-Salicylate glucuronide,2TMS,isomer #5	C[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	2571.8	Semi standard non polar	33892256
1-Salicylate glucuronide,2TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2626.4	Semi standard non polar	33892256
1-Salicylate glucuronide,2TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC=C2C(=O)O)[C@H](O[Si](C)(C)C)[C@H]1O	2620.0	Semi standard non polar	33892256
1-Salicylate glucuronide,2TMS,isomer #8	C[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	2577.9	Semi standard non polar	33892256
1-Salicylate glucuronide,2TMS,isomer #9	C[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	2574.2	Semi standard non polar	33892256
1-Salicylate glucuronide,3TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=CC=C2C(=O)O)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	2655.4	Semi standard non polar	33892256
1-Salicylate glucuronide,3TMS,isomer #10	C[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	2591.2	Semi standard non polar	33892256
1-Salicylate glucuronide,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2653.9	Semi standard non polar	33892256
1-Salicylate glucuronide,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2590.4	Semi standard non polar	33892256
1-Salicylate glucuronide,3TMS,isomer #4	C[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	2590.6	Semi standard non polar	33892256
1-Salicylate glucuronide,3TMS,isomer #5	C[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	2597.0	Semi standard non polar	33892256
1-Salicylate glucuronide,3TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2662.3	Semi standard non polar	33892256
1-Salicylate glucuronide,3TMS,isomer #7	C[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	2589.7	Semi standard non polar	33892256
1-Salicylate glucuronide,3TMS,isomer #8	C[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	2603.8	Semi standard non polar	33892256
1-Salicylate glucuronide,3TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2683.1	Semi standard non polar	33892256
1-Salicylate glucuronide,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2621.4	Semi standard non polar	33892256
1-Salicylate glucuronide,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2705.7	Semi standard non polar	33892256
1-Salicylate glucuronide,4TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2631.4	Semi standard non polar	33892256
1-Salicylate glucuronide,4TMS,isomer #4	C[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[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]1O	2637.6	Semi standard non polar	33892256
1-Salicylate glucuronide,4TMS,isomer #5	C[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	2670.9	Semi standard non polar	33892256
1-Salicylate glucuronide,5TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[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]1O[Si](C)(C)C	2698.0	Semi standard non polar	33892256
1-Salicylate glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=CC=C2C(=O)O)O[C@H](C(=O)O)[C@H]1O	2901.4	Semi standard non polar	33892256
1-Salicylate glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC=CC=C2C(=O)O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	2895.5	Semi standard non polar	33892256
1-Salicylate glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	2884.7	Semi standard non polar	33892256
1-Salicylate glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC=C2C(=O)O)[C@H](O)[C@H]1O	2901.3	Semi standard non polar	33892256
1-Salicylate glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	2929.0	Semi standard non polar	33892256
1-Salicylate glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=CC=C2C(=O)O)[C@@H]1O[Si](C)(C)C(C)(C)C	3088.0	Semi standard non polar	33892256
1-Salicylate glucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3148.7	Semi standard non polar	33892256
1-Salicylate glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3084.0	Semi standard non polar	33892256
1-Salicylate glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3145.0	Semi standard non polar	33892256
1-Salicylate glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC=C2C(=O)O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3090.0	Semi standard non polar	33892256
1-Salicylate glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3085.4	Semi standard non polar	33892256
1-Salicylate glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3143.3	Semi standard non polar	33892256
1-Salicylate glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC=C2C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3091.6	Semi standard non polar	33892256
1-Salicylate glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3109.7	Semi standard non polar	33892256
1-Salicylate glucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3084.7	Semi standard non polar	33892256
1-Salicylate glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC=CC=C2C(=O)O)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C	3263.9	Semi standard non polar	33892256
1-Salicylate glucuronide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[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]1O	3327.7	Semi standard non polar	33892256
1-Salicylate glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3312.5	Semi standard non polar	33892256
1-Salicylate glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3270.2	Semi standard non polar	33892256
1-Salicylate glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[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]1O	3307.8	Semi standard non polar	33892256
1-Salicylate glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[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]1O	3271.0	Semi standard non polar	33892256
1-Salicylate glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3317.6	Semi standard non polar	33892256
1-Salicylate glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3331.1	Semi standard non polar	33892256
1-Salicylate glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3283.3	Semi standard non polar	33892256
1-Salicylate glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3355.3	Semi standard non polar	33892256
1-Salicylate glucuronide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[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]1O[Si](C)(C)C(C)(C)C	3446.8	Semi standard non polar	33892256
1-Salicylate glucuronide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3499.8	Semi standard non polar	33892256
1-Salicylate glucuronide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[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]1O[Si](C)(C)C(C)(C)C	3471.4	Semi standard non polar	33892256
1-Salicylate glucuronide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[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]1O	3477.2	Semi standard non polar	33892256
1-Salicylate glucuronide,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[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]1O[Si](C)(C)C(C)(C)C	3519.5	Semi standard non polar	33892256
1-Salicylate glucuronide,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[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]1O[Si](C)(C)C(C)(C)C	3672.4	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 - 1-Salicylate glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-052k-9550000000-bfda1443b58a18123c50	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Salicylate glucuronide GC-MS (5 TMS) - 70eV, Positive	splash10-0bt9-1011049000-42a32c8c51d46ffd0169	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Salicylate 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 - 1-Salicylate glucuronide 10V, Positive-QTOF	splash10-00ks-1973000000-626961414acef91a46e2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Salicylate glucuronide 20V, Positive-QTOF	splash10-0079-2910000000-b9397faa4d283bb568d1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Salicylate glucuronide 40V, Positive-QTOF	splash10-00dr-5900000000-1fd528ecdb5c9f4fcbe4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Salicylate glucuronide 10V, Negative-QTOF	splash10-03y0-2896000000-302900a94acf22b2daf0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Salicylate glucuronide 20V, Negative-QTOF	splash10-00ko-7890000000-594604f1c9702490b07e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Salicylate glucuronide 40V, Negative-QTOF	splash10-000f-9400000000-8c26f4535f98da190248	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Salicylate glucuronide 10V, Positive-QTOF	splash10-0101-0963000000-ebf3eac7c713cd9bf3dd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Salicylate glucuronide 20V, Positive-QTOF	splash10-004i-0590000000-1aaab307bf3a5b00d497	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Salicylate glucuronide 40V, Positive-QTOF	splash10-00di-3910000000-04c172fc176eb5e48bec	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Salicylate glucuronide 10V, Negative-QTOF	splash10-0006-8493000000-d94d821ee31388a8475d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Salicylate glucuronide 20V, Negative-QTOF	splash10-0006-9230000000-c3f15af9ffa42a5d85de	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Salicylate glucuronide 40V, Negative-QTOF	splash10-0006-9100000000-ce072de00a54930bd67f	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

FDB027465

KNApSAcK ID

Not Available

Chemspider ID

2341148

KEGG Compound ID

Not Available

BioCyc ID

Beta-D-Glucuronides

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3084023

PDB ID

Not Available

ChEBI ID

73961

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

Not Available

Only showing the first 10 proteins. There are 18 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 2B28

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme has glucuronidating capacity with steroid substrates such as 5-beta-androstane 3-alpha,17-beta-diol, estradiol, ADT, eugenol and bile acids. Only isoform 1 seems to be active.
Gene Name:: UGT2B28
Uniprot ID:: Q9BY64
Molecular weight:: 38742.9

Enzyme Details

2. UDP-glucuronosyltransferase 2B4

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme is active on polyhydroxylated estrogens (such as estriol, 4-hydroxyestrone and 2-hydroxyestriol) and xenobiotics (such as 4-methylumbelliferone, 1-naphthol, 4-nitrophenol, 2-aminophenol, 4-hydroxybiphenyl and menthol). It is capable of 6 alpha-hydroxyglucuronidation of hyodeoxycholic acid.
Gene Name:: UGT2B4
Uniprot ID:: P06133
Molecular weight:: 60512.035

Enzyme Details

3. UDP-glucuronosyltransferase 1-4

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate.
Gene Name:: UGT1A4
Uniprot ID:: P22310
Molecular weight:: 60024.535

Enzyme Details

4. UDP-glucuronosyltransferase 2B7

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Its unique specificity for 3,4-catechol estrogens and estriol suggests it may play an important role in regulating the level and activity of these potent and active estrogen metabolites. Is also active with androsterone, hyodeoxycholic acid and tetrachlorocatechol (in vitro).
Gene Name:: UGT2B7
Uniprot ID:: P16662
Molecular weight:: 60720.15

Enzyme Details

5. UDP-glucuronosyltransferase 2B15

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme displays activity toward several classes of xenobiotic substrates, including simple phenolic compounds, 7-hydroxylated coumarins, flavonoids, anthraquinones, and certain drugs and their hydroxylated metabolites. It also catalyzes the glucuronidation of endogenous estrogens and androgens.
Gene Name:: UGT2B15
Uniprot ID:: P54855
Molecular weight:: 61035.815

Enzyme Details

6. UDP-glucuronosyltransferase 2A1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDP-glucuronosyltransferases catalyze phase II biotransformation reactions in which lipophilic substrates are conjugated with glucuronic acid to increase water solubility and enhance excretion. They are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Active on odorants and seems to be involved in olfaction; it could help clear lipophilic odorant molecules from the sensory epithelium.
Gene Name:: UGT2A1
Uniprot ID:: Q9Y4X1
Molecular weight:: 60771.605

Enzyme Details

7. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Enzyme Details

8. UDP-glucuronosyltransferase 1-9

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:: UGT1A9
Uniprot ID:: O60656
Molecular weight:: 59940.495

Enzyme Details

9. UDP-glucuronosyltransferase 1-3

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds.
Gene Name:: UGT1A3
Uniprot ID:: P35503
Molecular weight:: 60337.835

Enzyme Details

10. UDP-glucuronosyltransferase 2B17

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. The major substrates of this isozyme are eugenol > 4-methylumbelliferone > dihydrotestosterone (DHT) > androstane-3-alpha,17-beta-diol (3-alpha-diol) > testosterone > androsterone (ADT).
Gene Name:: UGT2B17
Uniprot ID:: O75795
Molecular weight:: 61094.915

Only showing the first 10 proteins. There are 18 proteins in total.

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Showing metabocard for 1-Salicylate glucuronide (HMDB0010313)

MOL for HMDB0010313 (1-Salicylate glucuronide)

3D MOL for HMDB0010313 (1-Salicylate glucuronide)

3D SDF for HMDB0010313 (1-Salicylate glucuronide)

3D-SDF for HMDB0010313 (1-Salicylate glucuronide)

PDB for HMDB0010313 (1-Salicylate glucuronide)

3D PDB for HMDB0010313 (1-Salicylate glucuronide)

SMILES for HMDB0010313 (1-Salicylate glucuronide)

INCHI for HMDB0010313 (1-Salicylate glucuronide)

Structure for HMDB0010313 (1-Salicylate glucuronide)

3D Structure for HMDB0010313 (1-Salicylate glucuronide)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes