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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

Expected but not Quantified

Creation Date

2008-09-15 17:19:14 UTC

Update Date

2021-09-14 15:19:36 UTC

HMDB ID

HMDB0010334

Secondary Accession Numbers

HMDB10334

Metabolite Identification

Common Name

Ketoprofen glucuronide

Description

Ketoprofen glucuronide is a natural human metabolite of ketoprofen 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


  Mrv0541 02241200502D          

 31 33  0  0  1  0            999 V2000
   18.8070   -9.6209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3780   -9.6209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8070  -12.0960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3780  -11.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2359  -11.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2359   -8.7959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9504  -10.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0924   -8.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5201   -6.3209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8070  -11.2709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0924  -10.8584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.5215  -10.8584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0924  -10.0334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.5215  -10.0334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2359   -9.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6635   -8.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3780   -8.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6635   -7.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9490   -8.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9490   -7.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3780   -7.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9490   -6.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3780   -6.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6635   -5.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2345   -5.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2345   -5.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5201   -4.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9490   -4.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5201   -3.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9490   -3.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2345   -3.4333    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
 13  2  1  6  0  0  0
  2 17  1  0  0  0  0
 10  3  1  6  0  0  0
 11  4  1  1  0  0  0
 12  5  1  1  0  0  0
  6 15  1  0  0  0  0
  7 15  2  0  0  0  0
  8 17  2  0  0  0  0
  9 25  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
 14 15  1  6  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END

HMDB0010334
     RDKit          3D
Ketoprofen glucuronide
 53 55  0  0  0  0  0  0  0  0999 V2000
   -0.2880    1.5962   -2.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0528    1.3304   -0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1806    0.5040   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0486   -0.6860    0.2381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4873    1.0278   -0.0726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5564    0.2311    0.3808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5876    0.1604   -0.5404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4550   -0.8448   -0.1619 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4550   -1.1226   -1.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3158   -2.0079   -1.0127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4580   -0.4112   -2.3716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0822   -0.6270    1.2034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6580   -1.8746    1.5439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0098   -0.3687    2.2077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4538   -0.1563    3.4877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1783    0.8006    1.6645 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1904    1.1726    2.5511 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929    0.5131   -0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1880   -0.7523   -1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3150   -1.5446   -1.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4947   -1.0844   -0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4803    0.1837   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7031    0.7591    0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5432    1.6168    1.4875 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0185    0.3799    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2523   -0.1001   -1.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5075   -0.4839   -1.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5630   -0.3631   -0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3723    0.1160    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0871    0.4872    0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3495    0.9810   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3830    1.5314   -2.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1730    0.7692   -2.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469    2.5945   -2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0790    2.2800   -0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2501   -0.7993    0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8329   -1.7770   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8097    0.3092   -2.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8631    0.1489    1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4664   -1.6877    2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3071   -1.2470    2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6696   -0.3320    4.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8784    1.6279    1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6810    1.8985    2.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2807   -1.1699   -1.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3272   -2.5231   -1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3811   -1.7314   -0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4669   -0.1951   -1.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6920   -0.8640   -2.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5598   -0.6618   -1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2107    0.1969    1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9748    0.8586    1.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3395    1.9727    0.4194 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  2 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 22 31  2  0
 16  6  1  0
 31 18  1  0
 30 25  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  6 36  1  1
  8 37  1  1
 11 38  1  0
 12 39  1  6
 13 40  1  0
 14 41  1  1
 15 42  1  0
 16 43  1  6
 17 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
M  END


  Mrv0541 02241200502D          

 31 33  0  0  1  0            999 V2000
   18.8070   -9.6209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3780   -9.6209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8070  -12.0960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3780  -11.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2359  -11.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2359   -8.7959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9504  -10.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0924   -8.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5201   -6.3209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8070  -11.2709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0924  -10.8584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.5215  -10.8584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0924  -10.0334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.5215  -10.0334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2359   -9.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6635   -8.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3780   -8.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6635   -7.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9490   -8.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9490   -7.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3780   -7.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9490   -6.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3780   -6.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6635   -5.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2345   -5.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2345   -5.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5201   -4.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9490   -4.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5201   -3.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9490   -3.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2345   -3.4333    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
 13  2  1  6  0  0  0
  2 17  1  0  0  0  0
 10  3  1  6  0  0  0
 11  4  1  1  0  0  0
 12  5  1  1  0  0  0
  6 15  1  0  0  0  0
  7 15  2  0  0  0  0
  8 17  2  0  0  0  0
  9 25  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
 14 15  1  6  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0010334

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O9/c1-11(13-8-5-9-14(10-13)15(23)12-6-3-2-4-7-12)21(29)31-22-18(26)16(24)17(25)19(30-22)20(27)28/h2-11,16-19,22,24-26H,1H3,(H,27,28)/t11?,16-,17-,18+,19-,22-/m0/s1

> <INCHI_KEY>
PBTXSZZKPHBHMA-LYFYOZKASA-N

> <FORMULA>
C22H22O9

> <MOLECULAR_WEIGHT>
430.4047

> <EXACT_MASS>
430.126382302

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
42.93493687885252

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{[2-(3-benzoylphenyl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
1.6655398656666658

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.212675281983522

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2414276780051217

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868988000569836

> <JCHEM_POLAR_SURFACE_AREA>
150.59

> <JCHEM_REFRACTIVITY>
104.81420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ketoprofen glucuronide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0010334
     RDKit          3D
Ketoprofen glucuronide
 53 55  0  0  0  0  0  0  0  0999 V2000
   -0.2880    1.5962   -2.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0528    1.3304   -0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1806    0.5040   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0486   -0.6860    0.2381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4873    1.0278   -0.0726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5564    0.2311    0.3808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5876    0.1604   -0.5404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4550   -0.8448   -0.1619 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4550   -1.1226   -1.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3158   -2.0079   -1.0127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4580   -0.4112   -2.3716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0822   -0.6270    1.2034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6580   -1.8746    1.5439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0098   -0.3687    2.2077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4538   -0.1563    3.4877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1783    0.8006    1.6645 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1904    1.1726    2.5511 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929    0.5131   -0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1880   -0.7523   -1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3150   -1.5446   -1.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4947   -1.0844   -0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4803    0.1837   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7031    0.7591    0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5432    1.6168    1.4875 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0185    0.3799    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2523   -0.1001   -1.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5075   -0.4839   -1.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5630   -0.3631   -0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3723    0.1160    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0871    0.4872    0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3495    0.9810   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3830    1.5314   -2.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1730    0.7692   -2.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469    2.5945   -2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0790    2.2800   -0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2501   -0.7993    0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8329   -1.7770   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8097    0.3092   -2.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8631    0.1489    1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4664   -1.6877    2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3071   -1.2470    2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6696   -0.3320    4.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8784    1.6279    1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6810    1.8985    2.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2807   -1.1699   -1.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3272   -2.5231   -1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3811   -1.7314   -0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4669   -0.1951   -1.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6920   -0.8640   -2.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5598   -0.6618   -1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2107    0.1969    1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9748    0.8586    1.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3395    1.9727    0.4194 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  2 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 22 31  2  0
 16  6  1  0
 31 18  1  0
 30 25  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  6 36  1  1
  8 37  1  1
 11 38  1  0
 12 39  1  6
 13 40  1  0
 14 41  1  1
 15 42  1  0
 16 43  1  6
 17 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  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      35.106 -17.959   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      32.439 -17.959   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      35.106 -22.579   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      32.439 -21.039   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      37.774 -21.039   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      37.774 -16.419   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      39.107 -18.729   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      33.772 -15.649   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      27.104 -11.799   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      35.106 -21.039   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      33.772 -20.269   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      36.440 -20.269   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.772 -18.729   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      36.440 -18.729   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      37.774 -17.959   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.105 -15.649   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.439 -16.419   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.105 -14.109   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.771 -16.419   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.771 -13.339   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      32.439 -13.339   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      29.771 -11.799   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      32.439 -11.799   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      31.105 -11.029   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      28.438 -11.029   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      28.438  -9.489   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      27.104  -8.719   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.771  -8.719   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      27.104  -7.179   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.771  -7.179   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      28.438  -6.409   0.000  0.00  0.00           C+0
CONECT    1   13   14                                                       
CONECT    2   13   17                                                       
CONECT    3   10                                                            
CONECT    4   11                                                            
CONECT    5   12                                                            
CONECT    6   15                                                            
CONECT    7   15                                                            
CONECT    8   17                                                            
CONECT    9   25                                                            
CONECT   10    3   11   12                                                  
CONECT   11    4   10   13                                                  
CONECT   12    5   10   14                                                  
CONECT   13    1    2   11                                                  
CONECT   14    1   12   15                                                  
CONECT   15    6    7   14                                                  
CONECT   16   17   18   19                                                  
CONECT   17    2    8   16                                                  
CONECT   18   16   20   21                                                  
CONECT   19   16                                                            
CONECT   20   18   22                                                       
CONECT   21   18   23                                                       
CONECT   22   20   24   25                                                  
CONECT   23   21   24                                                       
CONECT   24   22   23                                                       
CONECT   25    9   22   26                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   31                                                       
CONECT   30   28   31                                                       
CONECT   31   29   30                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0010334
HETATM    1  C1  UNL     1      -0.288   1.596  -2.119  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.053   1.330  -0.622  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.181   0.504  -0.136  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.049  -0.686   0.238  1.00  0.00           O  
HETATM    5  O2  UNL     1      -2.487   1.028  -0.073  1.00  0.00           O  
HETATM    6  C4  UNL     1      -3.556   0.231   0.381  1.00  0.00           C  
HETATM    7  O3  UNL     1      -4.588   0.160  -0.540  1.00  0.00           O  
HETATM    8  C5  UNL     1      -5.455  -0.845  -0.162  1.00  0.00           C  
HETATM    9  C6  UNL     1      -6.455  -1.123  -1.193  1.00  0.00           C  
HETATM   10  O4  UNL     1      -7.316  -2.008  -1.013  1.00  0.00           O  
HETATM   11  O5  UNL     1      -6.458  -0.411  -2.372  1.00  0.00           O  
HETATM   12  C7  UNL     1      -6.082  -0.627   1.203  1.00  0.00           C  
HETATM   13  O6  UNL     1      -6.658  -1.875   1.544  1.00  0.00           O  
HETATM   14  C8  UNL     1      -5.010  -0.369   2.208  1.00  0.00           C  
HETATM   15  O7  UNL     1      -5.454  -0.156   3.488  1.00  0.00           O  
HETATM   16  C9  UNL     1      -4.178   0.801   1.664  1.00  0.00           C  
HETATM   17  O8  UNL     1      -3.190   1.173   2.551  1.00  0.00           O  
HETATM   18  C10 UNL     1       1.193   0.513  -0.576  1.00  0.00           C  
HETATM   19  C11 UNL     1       1.188  -0.752  -1.132  1.00  0.00           C  
HETATM   20  C12 UNL     1       2.315  -1.545  -1.131  1.00  0.00           C  
HETATM   21  C13 UNL     1       3.495  -1.084  -0.565  1.00  0.00           C  
HETATM   22  C14 UNL     1       3.480   0.184  -0.015  1.00  0.00           C  
HETATM   23  C15 UNL     1       4.703   0.759   0.567  1.00  0.00           C  
HETATM   24  O9  UNL     1       4.543   1.617   1.488  1.00  0.00           O  
HETATM   25  C16 UNL     1       6.018   0.380   0.124  1.00  0.00           C  
HETATM   26  C17 UNL     1       6.252  -0.100  -1.130  1.00  0.00           C  
HETATM   27  C18 UNL     1       7.507  -0.484  -1.573  1.00  0.00           C  
HETATM   28  C19 UNL     1       8.563  -0.363  -0.676  1.00  0.00           C  
HETATM   29  C20 UNL     1       8.372   0.116   0.596  1.00  0.00           C  
HETATM   30  C21 UNL     1       7.087   0.487   0.989  1.00  0.00           C  
HETATM   31  C22 UNL     1       2.349   0.981  -0.014  1.00  0.00           C  
HETATM   32  H1  UNL     1      -1.383   1.531  -2.330  1.00  0.00           H  
HETATM   33  H2  UNL     1       0.173   0.769  -2.732  1.00  0.00           H  
HETATM   34  H3  UNL     1       0.047   2.594  -2.406  1.00  0.00           H  
HETATM   35  H4  UNL     1       0.079   2.280  -0.088  1.00  0.00           H  
HETATM   36  H5  UNL     1      -3.250  -0.799   0.638  1.00  0.00           H  
HETATM   37  H6  UNL     1      -4.833  -1.777  -0.063  1.00  0.00           H  
HETATM   38  H7  UNL     1      -5.810   0.309  -2.619  1.00  0.00           H  
HETATM   39  H8  UNL     1      -6.863   0.149   1.206  1.00  0.00           H  
HETATM   40  H9  UNL     1      -7.466  -1.688   2.071  1.00  0.00           H  
HETATM   41  H10 UNL     1      -4.307  -1.247   2.166  1.00  0.00           H  
HETATM   42  H11 UNL     1      -4.670  -0.332   4.094  1.00  0.00           H  
HETATM   43  H12 UNL     1      -4.878   1.628   1.416  1.00  0.00           H  
HETATM   44  H13 UNL     1      -2.681   1.898   2.137  1.00  0.00           H  
HETATM   45  H14 UNL     1       0.281  -1.170  -1.598  1.00  0.00           H  
HETATM   46  H15 UNL     1       2.327  -2.523  -1.556  1.00  0.00           H  
HETATM   47  H16 UNL     1       4.381  -1.731  -0.554  1.00  0.00           H  
HETATM   48  H17 UNL     1       5.467  -0.195  -1.880  1.00  0.00           H  
HETATM   49  H18 UNL     1       7.692  -0.864  -2.564  1.00  0.00           H  
HETATM   50  H19 UNL     1       9.560  -0.662  -1.007  1.00  0.00           H  
HETATM   51  H20 UNL     1       9.211   0.197   1.266  1.00  0.00           H  
HETATM   52  H21 UNL     1       6.975   0.859   1.988  1.00  0.00           H  
HETATM   53  H22 UNL     1       2.340   1.973   0.419  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   18   35
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   16   36
CONECT    7    8
CONECT    8    9   12   37
CONECT    9   10   10   11
CONECT   11   38
CONECT   12   13   14   39
CONECT   13   40
CONECT   14   15   16   41
CONECT   15   42
CONECT   16   17   43
CONECT   17   44
CONECT   18   19   19   31
CONECT   19   20   45
CONECT   20   21   21   46
CONECT   21   22   47
CONECT   22   23   31   31
CONECT   23   24   24   25
CONECT   25   26   26   30
CONECT   26   27   48
CONECT   27   28   28   49
CONECT   28   29   50
CONECT   29   30   30   51
CONECT   30   52
CONECT   31   53
END

HMDB0010334
     RDKit          3D
Ketoprofen glucuronide
 53 55  0  0  0  0  0  0  0  0999 V2000
   -0.2880    1.5962   -2.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0528    1.3304   -0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1806    0.5040   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0486   -0.6860    0.2381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4873    1.0278   -0.0726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5564    0.2311    0.3808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5876    0.1604   -0.5404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4550   -0.8448   -0.1619 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4550   -1.1226   -1.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3158   -2.0079   -1.0127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4580   -0.4112   -2.3716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0822   -0.6270    1.2034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6580   -1.8746    1.5439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0098   -0.3687    2.2077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4538   -0.1563    3.4877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1783    0.8006    1.6645 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1904    1.1726    2.5511 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929    0.5131   -0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1880   -0.7523   -1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3150   -1.5446   -1.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4947   -1.0844   -0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4803    0.1837   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7031    0.7591    0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5432    1.6168    1.4875 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0185    0.3799    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2523   -0.1001   -1.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5075   -0.4839   -1.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5630   -0.3631   -0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3723    0.1160    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0871    0.4872    0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3495    0.9810   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3830    1.5314   -2.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1730    0.7692   -2.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469    2.5945   -2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0790    2.2800   -0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2501   -0.7993    0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8329   -1.7770   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8097    0.3092   -2.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8631    0.1489    1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4664   -1.6877    2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3071   -1.2470    2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6696   -0.3320    4.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8784    1.6279    1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6810    1.8985    2.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2807   -1.1699   -1.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3272   -2.5231   -1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3811   -1.7314   -0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4669   -0.1951   -1.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6920   -0.8640   -2.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5598   -0.6618   -1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2107    0.1969    1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9748    0.8586    1.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3395    1.9727    0.4194 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  2 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 22 31  2  0
 16  6  1  0
 31 18  1  0
 30 25  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  6 36  1  1
  8 37  1  1
 11 38  1  0
 12 39  1  6
 13 40  1  0
 14 41  1  1
 15 42  1  0
 16 43  1  6
 17 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(3-Benzoyl-alpha-methylbenzeneacetate) beta-D-glucopyranuronic acid	HMDB
1-(3-Benzoyl-alpha-methylbenzeneacetate) beta-delta-glucopyranuronic acid	HMDB
DL-Ketoprofen glucuronide	HMDB
(2S,3S,4S,5R,6S)-6-{[2-(3-benzoylphenyl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate	HMDB
Ketoprofen glucuronide	MeSH

Chemical Formula

C₂₂H₂₂O₉

Average Molecular Weight

430.4047

Monoisotopic Molecular Weight

430.126382302

IUPAC Name

(2S,3S,4S,5R,6S)-6-{[2-(3-benzoylphenyl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

ketoprofen glucuronide

CAS Registry Number

76690-94-3

SMILES

CC(C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C22H22O9/c1-11(13-8-5-9-14(10-13)15(23)12-6-3-2-4-7-12)21(29)31-22-18(26)16(24)17(25)19(30-22)20(27)28/h2-11,16-19,22,24-26H,1H3,(H,27,28)/t11?,16-,17-,18+,19-,22-/m0/s1

InChI Key

PBTXSZZKPHBHMA-LYFYOZKASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzophenones

Direct Parent

Benzophenones

Alternative Parents

Substituents

Benzophenone
O-glucuronide
1-o-glucuronide
Aryl-phenylketone
Diphenylmethane
Glucuronic acid or derivatives
Hexose monosaccharide
Benzoyl
Aryl ketone
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Pyran
Oxane
Hydroxy acid
Monosaccharide
Carboxylic acid ester
Secondary alcohol
Ketone
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Acetal
Carboxylic acid derivative
Polyol
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0010334)

Organ

Liver (HMDB: HMDB0010334)
Kidney (HMDB: HMDB0010334)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0010334)

Cellular substructure

Cytoplasm (HMDB: HMDB0010334)

Source

Endogenous

Endogenous (HMDB: HMDB0010334)

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)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

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)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Biological role

Drug metabolite (HMDB: HMDB0010334)

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

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.6 g/L	ALOGPS
logP	1.26	ALOGPS
logP	1.67	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	3.24	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	150.59 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	104.81 m³·mol⁻¹	ChemAxon
Polarizability	42.93 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	201.979	31661259
DarkChem	[M-H]-	199.29	31661259
DeepCCS	[M+H]+	191.533	30932474
DeepCCS	[M-H]-	189.705	30932474
DeepCCS	[M-2H]-	222.946	30932474
DeepCCS	[M+Na]+	197.139	30932474
AllCCS	[M+H]+	202.6	32859911
AllCCS	[M+H-H2O]+	200.1	32859911
AllCCS	[M+NH4]+	204.9	32859911
AllCCS	[M+Na]+	205.5	32859911
AllCCS	[M-H]-	197.7	32859911
AllCCS	[M+Na-2H]-	198.2	32859911
AllCCS	[M+HCOO]-	198.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.11 minutes	32390414
Predicted by Siyang on May 30, 2022	12.4054 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.22 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	62.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2194.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	230.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	139.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	182.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	96.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	460.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	560.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	139.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	922.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	503.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1449.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	330.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	349.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	281.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	192.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	81.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ketoprofen glucuronide	CC(C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1	4443.8	Standard polar	33892256
Ketoprofen glucuronide	CC(C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1	3282.5	Standard non polar	33892256
Ketoprofen glucuronide	CC(C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1	3580.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ketoprofen glucuronide,1TMS,isomer #1	CC(C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)C1=CC=CC(C(=O)C2=CC=CC=C2)=C1	3312.0	Semi standard non polar	33892256
Ketoprofen glucuronide,1TMS,isomer #2	CC(C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)C1=CC=CC(C(=O)C2=CC=CC=C2)=C1	3295.6	Semi standard non polar	33892256
Ketoprofen glucuronide,1TMS,isomer #3	CC(C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)C1=CC=CC(C(=O)C2=CC=CC=C2)=C1	3319.0	Semi standard non polar	33892256
Ketoprofen glucuronide,1TMS,isomer #4	CC(C(=O)O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=CC(C(=O)C2=CC=CC=C2)=C1	3340.5	Semi standard non polar	33892256
Ketoprofen glucuronide,2TMS,isomer #1	CC(C(=O)O[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)C1=CC=CC(C(=O)C2=CC=CC=C2)=C1	3345.6	Semi standard non polar	33892256
Ketoprofen glucuronide,2TMS,isomer #2	CC(C(=O)O[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)C1=CC=CC(C(=O)C2=CC=CC=C2)=C1	3302.1	Semi standard non polar	33892256
Ketoprofen glucuronide,2TMS,isomer #3	CC(C(=O)O[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)C1=CC=CC(C(=O)C2=CC=CC=C2)=C1	3311.1	Semi standard non polar	33892256
Ketoprofen glucuronide,2TMS,isomer #4	CC(C(=O)O[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)C1=CC=CC(C(=O)C2=CC=CC=C2)=C1	3312.2	Semi standard non polar	33892256
Ketoprofen glucuronide,2TMS,isomer #5	CC(C(=O)O[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)C1=CC=CC(C(=O)C2=CC=CC=C2)=C1	3303.4	Semi standard non polar	33892256
Ketoprofen glucuronide,2TMS,isomer #6	CC(C(=O)O[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)C1=CC=CC(C(=O)C2=CC=CC=C2)=C1	3334.6	Semi standard non polar	33892256
Ketoprofen glucuronide,3TMS,isomer #1	CC(C(=O)O[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)C1=CC=CC(C(=O)C2=CC=CC=C2)=C1	3360.5	Semi standard non polar	33892256
Ketoprofen glucuronide,3TMS,isomer #2	CC(C(=O)O[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)C1=CC=CC(C(=O)C2=CC=CC=C2)=C1	3381.3	Semi standard non polar	33892256
Ketoprofen glucuronide,3TMS,isomer #3	CC(C(=O)O[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)C1=CC=CC(C(=O)C2=CC=CC=C2)=C1	3334.1	Semi standard non polar	33892256
Ketoprofen glucuronide,3TMS,isomer #4	CC(C(=O)O[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)C1=CC=CC(C(=O)C2=CC=CC=C2)=C1	3354.9	Semi standard non polar	33892256
Ketoprofen glucuronide,4TMS,isomer #1	CC(C(=O)O[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)C1=CC=CC(C(=O)C2=CC=CC=C2)=C1	3405.3	Semi standard non polar	33892256
Ketoprofen glucuronide,1TBDMS,isomer #1	CC(C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)C1=CC=CC(C(=O)C2=CC=CC=C2)=C1	3552.4	Semi standard non polar	33892256
Ketoprofen glucuronide,1TBDMS,isomer #2	CC(C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C1=CC=CC(C(=O)C2=CC=CC=C2)=C1	3547.5	Semi standard non polar	33892256
Ketoprofen glucuronide,1TBDMS,isomer #3	CC(C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C1=CC=CC(C(=O)C2=CC=CC=C2)=C1	3561.9	Semi standard non polar	33892256
Ketoprofen glucuronide,1TBDMS,isomer #4	CC(C(=O)O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=CC(C(=O)C2=CC=CC=C2)=C1	3578.4	Semi standard non polar	33892256
Ketoprofen glucuronide,2TBDMS,isomer #1	CC(C(=O)O[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)C1=CC=CC(C(=O)C2=CC=CC=C2)=C1	3791.0	Semi standard non polar	33892256
Ketoprofen glucuronide,2TBDMS,isomer #2	CC(C(=O)O[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)C1=CC=CC(C(=O)C2=CC=CC=C2)=C1	3728.7	Semi standard non polar	33892256
Ketoprofen glucuronide,2TBDMS,isomer #3	CC(C(=O)O[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)C1=CC=CC(C(=O)C2=CC=CC=C2)=C1	3735.8	Semi standard non polar	33892256
Ketoprofen glucuronide,2TBDMS,isomer #4	CC(C(=O)O[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)C1=CC=CC(C(=O)C2=CC=CC=C2)=C1	3763.2	Semi standard non polar	33892256
Ketoprofen glucuronide,2TBDMS,isomer #5	CC(C(=O)O[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)C1=CC=CC(C(=O)C2=CC=CC=C2)=C1	3726.4	Semi standard non polar	33892256
Ketoprofen glucuronide,2TBDMS,isomer #6	CC(C(=O)O[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)C1=CC=CC(C(=O)C2=CC=CC=C2)=C1	3787.5	Semi standard non polar	33892256
Ketoprofen glucuronide,3TBDMS,isomer #1	CC(C(=O)O[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)C1=CC=CC(C(=O)C2=CC=CC=C2)=C1	3929.1	Semi standard non polar	33892256
Ketoprofen glucuronide,3TBDMS,isomer #2	CC(C(=O)O[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)C1=CC=CC(C(=O)C2=CC=CC=C2)=C1	3964.8	Semi standard non polar	33892256
Ketoprofen glucuronide,3TBDMS,isomer #3	CC(C(=O)O[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)C1=CC=CC(C(=O)C2=CC=CC=C2)=C1	3893.1	Semi standard non polar	33892256
Ketoprofen glucuronide,3TBDMS,isomer #4	CC(C(=O)O[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)C1=CC=CC(C(=O)C2=CC=CC=C2)=C1	3928.6	Semi standard non polar	33892256
Ketoprofen glucuronide,4TBDMS,isomer #1	CC(C(=O)O[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)C1=CC=CC(C(=O)C2=CC=CC=C2)=C1	4098.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ketoprofen glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9642100000-271d0e0415f0666e4ffb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ketoprofen glucuronide GC-MS (3 TMS) - 70eV, Positive	splash10-0a59-5692025000-b73a661ad6c7f1906562	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ketoprofen 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 - Ketoprofen glucuronide 10V, Positive-QTOF	splash10-0a4r-0390300000-1ae7b1d620accbcd1be2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ketoprofen glucuronide 20V, Positive-QTOF	splash10-0a4r-0690000000-2f982c695fc5c7c3e5ae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ketoprofen glucuronide 40V, Positive-QTOF	splash10-0a4r-1930000000-8d09d3f05ac295730cc9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ketoprofen glucuronide 10V, Negative-QTOF	splash10-0ug0-1292400000-9471e83a510d584ab98d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ketoprofen glucuronide 20V, Negative-QTOF	splash10-0udi-3491100000-5662f2dd8ee0f52b1f45	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ketoprofen glucuronide 40V, Negative-QTOF	splash10-0zgl-9660000000-7c0eedebbe449316e1d5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ketoprofen glucuronide 10V, Positive-QTOF	splash10-06s9-0391700000-175344dcece74990552e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ketoprofen glucuronide 20V, Positive-QTOF	splash10-0a4i-0790000000-c5084bf0d68e792a7f48	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ketoprofen glucuronide 40V, Positive-QTOF	splash10-0a6r-4960000000-1ddf3c82c43b304da142	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ketoprofen glucuronide 10V, Negative-QTOF	splash10-004i-0390700000-71a4ed7620799307c1a6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ketoprofen glucuronide 20V, Negative-QTOF	splash10-0a6r-1492400000-f34eccb7fda2fa1d03b2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ketoprofen glucuronide 40V, Negative-QTOF	splash10-0zfr-5290000000-9f1411ac6350cbde4289	2021-09-24	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
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

FDB027486

KNApSAcK ID

Not Available

Chemspider ID

116053

KEGG Compound ID

Not Available

BioCyc ID

Beta-D-Glucuronides

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131281

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)

Download (PDF)

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

References

Kuehl GE, Lampe JW, Potter JD, Bigler J: Glucuronidation of nonsteroidal anti-inflammatory drugs: identifying the enzymes responsible in human liver microsomes. Drug Metab Dispos. 2005 Jul;33(7):1027-35. Epub 2005 Apr 20. [PubMed:15843492 ]

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

References

Kuehl GE, Lampe JW, Potter JD, Bigler J: Glucuronidation of nonsteroidal anti-inflammatory drugs: identifying the enzymes responsible in human liver microsomes. Drug Metab Dispos. 2005 Jul;33(7):1027-35. Epub 2005 Apr 20. [PubMed:15843492 ]

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

References

Kuehl GE, Lampe JW, Potter JD, Bigler J: Glucuronidation of nonsteroidal anti-inflammatory drugs: identifying the enzymes responsible in human liver microsomes. Drug Metab Dispos. 2005 Jul;33(7):1027-35. Epub 2005 Apr 20. [PubMed:15843492 ]

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

References

Kuehl GE, Lampe JW, Potter JD, Bigler J: Glucuronidation of nonsteroidal anti-inflammatory drugs: identifying the enzymes responsible in human liver microsomes. Drug Metab Dispos. 2005 Jul;33(7):1027-35. Epub 2005 Apr 20. [PubMed:15843492 ]

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

References

Kuehl GE, Lampe JW, Potter JD, Bigler J: Glucuronidation of nonsteroidal anti-inflammatory drugs: identifying the enzymes responsible in human liver microsomes. Drug Metab Dispos. 2005 Jul;33(7):1027-35. Epub 2005 Apr 20. [PubMed:15843492 ]

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.

Show all enzymes and transporters

Showing metabocard for Ketoprofen glucuronide (HMDB0010334)

MOL for HMDB0010334 (Ketoprofen glucuronide)

3D MOL for HMDB0010334 (Ketoprofen glucuronide)

3D SDF for HMDB0010334 (Ketoprofen glucuronide)

3D-SDF for HMDB0010334 (Ketoprofen glucuronide)

PDB for HMDB0010334 (Ketoprofen glucuronide)

3D PDB for HMDB0010334 (Ketoprofen glucuronide)

SMILES for HMDB0010334 (Ketoprofen glucuronide)

INCHI for HMDB0010334 (Ketoprofen glucuronide)

Structure for HMDB0010334 (Ketoprofen glucuronide)

3D Structure for HMDB0010334 (Ketoprofen glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References

References

References

References