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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-22 19:50:39 UTC

Update Date

2021-09-14 15:19:36 UTC

HMDB ID

HMDB0061142

Secondary Accession Numbers

HMDB61142

Metabolite Identification

Common Name

Fenoprofen glucuronide

Description

Fenoprofen glucuronide belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. Fenoprofen glucuronide is a metabolite of fenoprofen. Fenoprofen glucuronide is an extremely weak basic (essentially neutral) compound (based on its pKa). Fenoprofen is marketed in the USA as Nalfon. Fenoprofen calcium is used for symptomatic relief for rheumatoid arthritis, osteoarthritis, and mild to moderate pain. Fenoprofen is a non-steroidal anti-inflammatory drug.

Structure

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

  Mrv0541 07221312502D          

 30 32  0  0  0  0            999 V2000
   -0.3442   -0.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3700    0.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713    0.3996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442   -0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0790    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8009   -0.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3519   -1.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0790   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8061    0.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5100    0.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8009   -0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5099    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8061    1.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2189   -0.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5100   -1.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2189    0.4306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5099   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2189   -0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9424    0.0341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6568    0.4466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9424   -0.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6568   -1.2035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3713   -0.7910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3713    0.0341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6568   -2.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858   -1.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858    0.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6568    1.2716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3713   -2.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9423   -2.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 18  2  0  0  0  0
 19 16  1  1  0  0  0
 20 19  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  1  0  0  0
 23 26  1  6  0  0  0
 24 27  1  1  0  0  0
 20 28  1  6  0  0  0
 25 29  1  0  0  0  0
 25 30  2  0  0  0  0
M  END

HMDB0061142
     RDKit          3D
Fenoprofen glucuronide
 52 54  0  0  0  0  0  0  0  0999 V2000
    1.0455    0.7764    2.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5843   -0.5608    1.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458   -0.4494    0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6771   -0.8705   -0.2863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8239    0.1094    1.3722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9957    0.2141    0.6054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3208    1.5495    0.3275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4932    1.4998   -0.4267 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6660    2.6652   -1.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6592    2.7941   -2.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7033    3.6631   -1.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6266    1.3851    0.5986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8565    1.2714   -0.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3218    0.2639    1.5605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2521    0.7278    2.8743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1462   -0.5664    1.1597 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5482   -1.5964    0.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390   -1.1949    0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1766   -2.3910    1.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1621   -2.9977    0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6239   -2.4199   -0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1043   -1.2350   -0.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720   -0.6424   -2.1700 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6390    0.2491   -2.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288   -0.2338   -2.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9972    0.6352   -2.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8454    1.9843   -2.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534    2.4645   -1.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4760    1.5988   -1.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129   -0.6137   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1308    0.6706    2.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5282    0.9998    3.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803    1.5785    1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3655   -1.1876    2.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510   -0.2326   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5138    0.5555   -1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4686    4.1228   -2.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6174    2.3448    1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4434    0.5872    0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2242   -0.4151    1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3410    0.4602    3.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7738   -1.0786    2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7337   -1.9573   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8272   -2.8802    2.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5841   -3.9392    0.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4155   -2.8765   -1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0715   -1.3063   -2.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0117    0.2254   -2.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6556    2.6942   -1.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4190    3.5384   -1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4657    2.0148   -1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    0.3328   -0.6018 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  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 22 30  2  0
 16  6  1  0
 30 18  1  0
 29 24  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  6 35  1  6
  8 36  1  6
 11 37  1  0
 12 38  1  1
 13 39  1  0
 14 40  1  1
 15 41  1  0
 16 42  1  1
 17 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
M  END

  Mrv0541 07221312502D          

 30 32  0  0  0  0            999 V2000
   -0.3442   -0.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3700    0.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713    0.3996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442   -0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0790    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8009   -0.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3519   -1.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0790   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8061    0.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5100    0.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8009   -0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5099    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8061    1.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2189   -0.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5100   -1.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2189    0.4306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5099   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2189   -0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9424    0.0341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6568    0.4466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9424   -0.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6568   -1.2035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3713   -0.7910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3713    0.0341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6568   -2.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858   -1.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858    0.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6568    1.2716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3713   -2.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9423   -2.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 18  2  0  0  0  0
 19 16  1  1  0  0  0
 20 19  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  1  0  0  0
 23 26  1  6  0  0  0
 24 27  1  1  0  0  0
 20 28  1  6  0  0  0
 25 29  1  0  0  0  0
 25 30  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061142

> <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(OC2=CC=CC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O9/c1-11(12-6-5-9-14(10-12)28-13-7-3-2-4-8-13)20(27)30-21-17(24)15(22)16(23)18(29-21)19(25)26/h2-11,15-18,21-24H,1H3,(H,25,26)/t11?,15-,16-,17+,18-,21-/m0/s1

> <INCHI_KEY>
KXAAUVHIGIFUSM-RVLIQFCMSA-N

> <FORMULA>
C21H22O9

> <MOLECULAR_WEIGHT>
418.394

> <EXACT_MASS>
418.126382302

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
40.86904444570604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
1.706474011333333

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.21267528197666

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2576157850729097

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868988000570067

> <JCHEM_POLAR_SURFACE_AREA>
142.75000000000003

> <JCHEM_REFRACTIVITY>
100.47949999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[2-(3-phenoxyphenyl)propanoyl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061142
     RDKit          3D
Fenoprofen glucuronide
 52 54  0  0  0  0  0  0  0  0999 V2000
    1.0455    0.7764    2.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5843   -0.5608    1.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458   -0.4494    0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6771   -0.8705   -0.2863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8239    0.1094    1.3722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9957    0.2141    0.6054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3208    1.5495    0.3275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4932    1.4998   -0.4267 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6660    2.6652   -1.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6592    2.7941   -2.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7033    3.6631   -1.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6266    1.3851    0.5986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8565    1.2714   -0.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3218    0.2639    1.5605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2521    0.7278    2.8743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1462   -0.5664    1.1597 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5482   -1.5964    0.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390   -1.1949    0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1766   -2.3910    1.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1621   -2.9977    0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6239   -2.4199   -0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1043   -1.2350   -0.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720   -0.6424   -2.1700 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6390    0.2491   -2.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288   -0.2338   -2.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9972    0.6352   -2.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8454    1.9843   -2.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534    2.4645   -1.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4760    1.5988   -1.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129   -0.6137   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1308    0.6706    2.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5282    0.9998    3.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803    1.5785    1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3655   -1.1876    2.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510   -0.2326   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5138    0.5555   -1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4686    4.1228   -2.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6174    2.3448    1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4434    0.5872    0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2242   -0.4151    1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3410    0.4602    3.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7738   -1.0786    2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7337   -1.9573   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8272   -2.8802    2.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5841   -3.9392    0.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4155   -2.8765   -1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0715   -1.3063   -2.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0117    0.2254   -2.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6556    2.6942   -1.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4190    3.5384   -1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4657    2.0148   -1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    0.3328   -0.6018 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  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 22 30  2  0
 16  6  1  0
 30 18  1  0
 29 24  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  6 35  1  6
  8 36  1  6
 11 37  1  0
 12 38  1  1
 13 39  1  0
 14 40  1  1
 15 41  1  0
 16 42  1  1
 17 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
M  END

HEADER    PROTEIN                                 22-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUL-13         0                                  
HETATM    1  C   UNK     0      -0.643  -0.058   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.691   0.746   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.000   0.746   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.643  -1.598   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.014   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.362  -0.058   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.657  -2.344   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.014  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.371   0.804   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.685   0.683   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.362  -1.598   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.685   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.371   2.344   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.009  -0.058   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.685  -2.344   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.009   0.804   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.685  -1.540   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -6.009  -1.598   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.359   0.064   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.693   0.834   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.359  -1.477   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.693  -2.247   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.026  -1.477   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.026   0.064   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.693  -3.787   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      11.360  -2.247   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      11.360   0.834   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.693   2.374   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      10.026  -4.557   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       7.359  -4.557   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5                                                       
CONECT    3    1    6                                                       
CONECT    4    1    7                                                       
CONECT    5    2    8    9                                                  
CONECT    6    3   10   11                                                  
CONECT    7    4    8                                                       
CONECT    8    5    7                                                       
CONECT    9    5   12   13                                                  
CONECT   10    6   14                                                       
CONECT   11    6   15                                                       
CONECT   12    9   16   17                                                  
CONECT   13    9                                                            
CONECT   14   10   18                                                       
CONECT   15   11   18                                                       
CONECT   16   12   19                                                       
CONECT   17   12                                                            
CONECT   18   14   15                                                       
CONECT   19   16   20   21                                                  
CONECT   20   19   24   28                                                  
CONECT   21   19   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23   20   27                                                  
CONECT   25   22   29   30                                                  
CONECT   26   23                                                            
CONECT   27   24                                                            
CONECT   28   20                                                            
CONECT   29   25                                                            
CONECT   30   25                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0061142
HETATM    1  C1  UNL     1       1.045   0.776   2.239  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.584  -0.561   1.699  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.646  -0.449   0.898  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.677  -0.871  -0.286  1.00  0.00           O  
HETATM    5  O2  UNL     1      -1.824   0.109   1.372  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.996   0.214   0.605  1.00  0.00           C  
HETATM    7  O3  UNL     1      -3.321   1.549   0.328  1.00  0.00           O  
HETATM    8  C5  UNL     1      -4.493   1.500  -0.427  1.00  0.00           C  
HETATM    9  C6  UNL     1      -4.666   2.665  -1.290  1.00  0.00           C  
HETATM   10  O4  UNL     1      -5.659   2.794  -2.038  1.00  0.00           O  
HETATM   11  O5  UNL     1      -3.703   3.663  -1.285  1.00  0.00           O  
HETATM   12  C7  UNL     1      -5.627   1.385   0.599  1.00  0.00           C  
HETATM   13  O6  UNL     1      -6.856   1.271  -0.009  1.00  0.00           O  
HETATM   14  C8  UNL     1      -5.322   0.264   1.561  1.00  0.00           C  
HETATM   15  O7  UNL     1      -5.252   0.728   2.874  1.00  0.00           O  
HETATM   16  C9  UNL     1      -4.146  -0.566   1.160  1.00  0.00           C  
HETATM   17  O8  UNL     1      -4.548  -1.596   0.309  1.00  0.00           O  
HETATM   18  C10 UNL     1       1.639  -1.195   0.904  1.00  0.00           C  
HETATM   19  C11 UNL     1       2.177  -2.391   1.323  1.00  0.00           C  
HETATM   20  C12 UNL     1       3.162  -2.998   0.594  1.00  0.00           C  
HETATM   21  C13 UNL     1       3.624  -2.420  -0.561  1.00  0.00           C  
HETATM   22  C14 UNL     1       3.104  -1.235  -0.993  1.00  0.00           C  
HETATM   23  O9  UNL     1       3.572  -0.642  -2.170  1.00  0.00           O  
HETATM   24  C15 UNL     1       4.639   0.249  -2.123  1.00  0.00           C  
HETATM   25  C16 UNL     1       5.929  -0.234  -2.254  1.00  0.00           C  
HETATM   26  C17 UNL     1       6.997   0.635  -2.210  1.00  0.00           C  
HETATM   27  C18 UNL     1       6.845   1.984  -2.039  1.00  0.00           C  
HETATM   28  C19 UNL     1       5.553   2.464  -1.908  1.00  0.00           C  
HETATM   29  C20 UNL     1       4.476   1.599  -1.951  1.00  0.00           C  
HETATM   30  C21 UNL     1       2.113  -0.614  -0.270  1.00  0.00           C  
HETATM   31  H1  UNL     1       2.131   0.671   2.478  1.00  0.00           H  
HETATM   32  H2  UNL     1       0.528   1.000   3.175  1.00  0.00           H  
HETATM   33  H3  UNL     1       0.980   1.578   1.480  1.00  0.00           H  
HETATM   34  H4  UNL     1       0.366  -1.188   2.577  1.00  0.00           H  
HETATM   35  H5  UNL     1      -2.751  -0.233  -0.400  1.00  0.00           H  
HETATM   36  H6  UNL     1      -4.514   0.555  -1.044  1.00  0.00           H  
HETATM   37  H7  UNL     1      -3.469   4.123  -2.173  1.00  0.00           H  
HETATM   38  H8  UNL     1      -5.617   2.345   1.160  1.00  0.00           H  
HETATM   39  H9  UNL     1      -7.443   0.587   0.348  1.00  0.00           H  
HETATM   40  H10 UNL     1      -6.224  -0.415   1.533  1.00  0.00           H  
HETATM   41  H11 UNL     1      -4.341   0.460   3.200  1.00  0.00           H  
HETATM   42  H12 UNL     1      -3.774  -1.079   2.094  1.00  0.00           H  
HETATM   43  H13 UNL     1      -3.734  -1.957  -0.150  1.00  0.00           H  
HETATM   44  H14 UNL     1       1.827  -2.880   2.246  1.00  0.00           H  
HETATM   45  H15 UNL     1       3.584  -3.939   0.925  1.00  0.00           H  
HETATM   46  H16 UNL     1       4.415  -2.876  -1.176  1.00  0.00           H  
HETATM   47  H17 UNL     1       6.072  -1.306  -2.391  1.00  0.00           H  
HETATM   48  H18 UNL     1       8.012   0.225  -2.317  1.00  0.00           H  
HETATM   49  H19 UNL     1       7.656   2.694  -1.999  1.00  0.00           H  
HETATM   50  H20 UNL     1       5.419   3.538  -1.771  1.00  0.00           H  
HETATM   51  H21 UNL     1       3.466   2.015  -1.844  1.00  0.00           H  
HETATM   52  H22 UNL     1       1.688   0.333  -0.602  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   18   34
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   16   35
CONECT    7    8
CONECT    8    9   12   36
CONECT    9   10   10   11
CONECT   11   37
CONECT   12   13   14   38
CONECT   13   39
CONECT   14   15   16   40
CONECT   15   41
CONECT   16   17   42
CONECT   17   43
CONECT   18   19   19   30
CONECT   19   20   44
CONECT   20   21   21   45
CONECT   21   22   46
CONECT   22   23   30   30
CONECT   23   24
CONECT   24   25   25   29
CONECT   25   26   47
CONECT   26   27   27   48
CONECT   27   28   49
CONECT   28   29   29   50
CONECT   29   51
CONECT   30   52
END

HMDB0061142
     RDKit          3D
Fenoprofen glucuronide
 52 54  0  0  0  0  0  0  0  0999 V2000
    1.0455    0.7764    2.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5843   -0.5608    1.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458   -0.4494    0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6771   -0.8705   -0.2863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8239    0.1094    1.3722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9957    0.2141    0.6054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3208    1.5495    0.3275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4932    1.4998   -0.4267 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6660    2.6652   -1.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6592    2.7941   -2.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7033    3.6631   -1.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6266    1.3851    0.5986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8565    1.2714   -0.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3218    0.2639    1.5605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2521    0.7278    2.8743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1462   -0.5664    1.1597 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5482   -1.5964    0.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390   -1.1949    0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1766   -2.3910    1.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1621   -2.9977    0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6239   -2.4199   -0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1043   -1.2350   -0.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720   -0.6424   -2.1700 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6390    0.2491   -2.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288   -0.2338   -2.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9972    0.6352   -2.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8454    1.9843   -2.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534    2.4645   -1.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4760    1.5988   -1.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129   -0.6137   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1308    0.6706    2.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5282    0.9998    3.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803    1.5785    1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3655   -1.1876    2.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510   -0.2326   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5138    0.5555   -1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4686    4.1228   -2.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6174    2.3448    1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4434    0.5872    0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2242   -0.4151    1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3410    0.4602    3.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7738   -1.0786    2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7337   -1.9573   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8272   -2.8802    2.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5841   -3.9392    0.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4155   -2.8765   -1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0715   -1.3063   -2.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0117    0.2254   -2.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6556    2.6942   -1.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4190    3.5384   -1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4657    2.0148   -1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    0.3328   -0.6018 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  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 22 30  2  0
 16  6  1  0
 30 18  1  0
 29 24  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  6 35  1  6
  8 36  1  6
 11 37  1  0
 12 38  1  1
 13 39  1  0
 14 40  1  1
 15 41  1  0
 16 42  1  1
 17 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂O₉

Average Molecular Weight

418.394

Monoisotopic Molecular Weight

418.126382302

IUPAC Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[2-(3-phenoxyphenyl)propanoyl]oxy}oxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[2-(3-phenoxyphenyl)propanoyl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

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(OC2=CC=CC=C2)=C1

InChI Identifier

InChI=1S/C21H22O9/c1-11(12-6-5-9-14(10-12)28-13-7-3-2-4-8-13)20(27)30-21-17(24)15(22)16(23)18(29-21)19(25)26/h2-11,15-18,21-24H,1H3,(H,25,26)/t11?,15-,16-,17+,18-,21-/m0/s1

InChI Key

KXAAUVHIGIFUSM-RVLIQFCMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glucuronides

Alternative Parents

Substituents

1-o-glucuronide
O-glucuronide
Diphenylether
Diaryl ether
Phenoxy compound
Phenol ether
Beta-hydroxy acid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Hydroxy acid
Monosaccharide
Oxane
Benzenoid
Pyran
Carboxylic acid ester
Secondary alcohol
Acetal
Ether
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
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: HMDB0061142)

Organ

Liver (HMDB: HMDB0061142)
Kidney (HMDB: HMDB0061142)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061142)

Cellular substructure

Cytoplasm (HMDB: HMDB0061142)

Source

Endogenous

Endogenous (HMDB: HMDB0061142)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1 g/L	ALOGPS
logP	1.31	ALOGPS
logP	1.71	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	3.26	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.75 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	100.48 m³·mol⁻¹	ChemAxon
Polarizability	40.87 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]+	200.28	31661259
DarkChem	[M-H]-	197.807	31661259
DeepCCS	[M+H]+	191.084	30932474
DeepCCS	[M-H]-	189.189	30932474
DeepCCS	[M-2H]-	222.431	30932474
DeepCCS	[M+Na]+	196.846	30932474
AllCCS	[M+H]+	199.3	32859911
AllCCS	[M+H-H2O]+	196.9	32859911
AllCCS	[M+NH4]+	201.5	32859911
AllCCS	[M+Na]+	202.2	32859911
AllCCS	[M-H]-	192.7	32859911
AllCCS	[M+Na-2H]-	193.0	32859911
AllCCS	[M+HCOO]-	193.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fenoprofen 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(OC2=CC=CC=C2)=C1	4458.0	Standard polar	33892256
Fenoprofen 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(OC2=CC=CC=C2)=C1	3283.6	Standard non polar	33892256
Fenoprofen 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(OC2=CC=CC=C2)=C1	3365.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Fenoprofen 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(OC2=CC=CC=C2)=C1	3187.1	Semi standard non polar	33892256
Fenoprofen 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(OC2=CC=CC=C2)=C1	3188.4	Semi standard non polar	33892256
Fenoprofen 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(OC2=CC=CC=C2)=C1	3192.5	Semi standard non polar	33892256
Fenoprofen 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(OC2=CC=CC=C2)=C1	3188.2	Semi standard non polar	33892256
Fenoprofen 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(OC2=CC=CC=C2)=C1	3196.2	Semi standard non polar	33892256
Fenoprofen 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(OC2=CC=CC=C2)=C1	3192.3	Semi standard non polar	33892256
Fenoprofen 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(OC2=CC=CC=C2)=C1	3195.2	Semi standard non polar	33892256
Fenoprofen 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(OC2=CC=CC=C2)=C1	3196.0	Semi standard non polar	33892256
Fenoprofen 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(OC2=CC=CC=C2)=C1	3191.7	Semi standard non polar	33892256
Fenoprofen 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(OC2=CC=CC=C2)=C1	3191.2	Semi standard non polar	33892256
Fenoprofen 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(OC2=CC=CC=C2)=C1	3222.7	Semi standard non polar	33892256
Fenoprofen 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(OC2=CC=CC=C2)=C1	3230.6	Semi standard non polar	33892256
Fenoprofen 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(OC2=CC=CC=C2)=C1	3222.1	Semi standard non polar	33892256
Fenoprofen 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(OC2=CC=CC=C2)=C1	3218.7	Semi standard non polar	33892256
Fenoprofen 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(OC2=CC=CC=C2)=C1	3265.0	Semi standard non polar	33892256
Fenoprofen 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(OC2=CC=CC=C2)=C1	3443.4	Semi standard non polar	33892256
Fenoprofen 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(OC2=CC=CC=C2)=C1	3453.8	Semi standard non polar	33892256
Fenoprofen 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(OC2=CC=CC=C2)=C1	3452.2	Semi standard non polar	33892256
Fenoprofen 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(OC2=CC=CC=C2)=C1	3445.5	Semi standard non polar	33892256
Fenoprofen 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(OC2=CC=CC=C2)=C1	3692.0	Semi standard non polar	33892256
Fenoprofen 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(OC2=CC=CC=C2)=C1	3668.4	Semi standard non polar	33892256
Fenoprofen 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(OC2=CC=CC=C2)=C1	3671.8	Semi standard non polar	33892256
Fenoprofen 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(OC2=CC=CC=C2)=C1	3679.1	Semi standard non polar	33892256
Fenoprofen 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(OC2=CC=CC=C2)=C1	3665.2	Semi standard non polar	33892256
Fenoprofen 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(OC2=CC=CC=C2)=C1	3688.2	Semi standard non polar	33892256
Fenoprofen 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(OC2=CC=CC=C2)=C1	3856.4	Semi standard non polar	33892256
Fenoprofen 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(OC2=CC=CC=C2)=C1	3880.4	Semi standard non polar	33892256
Fenoprofen 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(OC2=CC=CC=C2)=C1	3842.1	Semi standard non polar	33892256
Fenoprofen 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(OC2=CC=CC=C2)=C1	3855.6	Semi standard non polar	33892256
Fenoprofen 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(OC2=CC=CC=C2)=C1	4036.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Fenoprofen glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-052b-9411100000-142771712eb35c6fb6c4	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenoprofen glucuronide GC-MS (3 TMS) - 70eV, Positive	splash10-00rb-9652025000-3bc2c854dbd008b5e154	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenoprofen glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenoprofen 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 - Fenoprofen glucuronide 10V, Positive-QTOF	splash10-004l-0390400000-13b0912c22b13e64851f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoprofen glucuronide 20V, Positive-QTOF	splash10-004i-1590100000-466020693e565d13abd9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoprofen glucuronide 40V, Positive-QTOF	splash10-002b-3930000000-4d1b438cd4625c03d061	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoprofen glucuronide 10V, Negative-QTOF	splash10-00r6-1293400000-5c91fc2ec1f6dee9782a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoprofen glucuronide 20V, Negative-QTOF	splash10-0006-6893000000-00765df1c5a363205ddb	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoprofen glucuronide 40V, Negative-QTOF	splash10-0006-9420000000-c306a37bf66053cc9aa1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoprofen glucuronide 10V, Positive-QTOF	splash10-0fba-1791600000-839c4054c99a08669418	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoprofen glucuronide 20V, Positive-QTOF	splash10-0002-0920000000-34790b42da973a9af41e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoprofen glucuronide 40V, Positive-QTOF	splash10-004j-5900000000-6c9293e8448c4af7afa3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoprofen glucuronide 10V, Negative-QTOF	splash10-014l-1460900000-f1e6424a6b2d61696aae	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoprofen glucuronide 20V, Negative-QTOF	splash10-014m-3964300000-4be8b5cc8c7f69527ffc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoprofen glucuronide 40V, Negative-QTOF	splash10-0006-9630000000-932c217ac1f0e1c4fae1	2021-09-25	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11742747

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Fenoprofen glucuronide (HMDB0061142)

MOL for HMDB0061142 (Fenoprofen glucuronide)

3D MOL for HMDB0061142 (Fenoprofen glucuronide)

3D SDF for HMDB0061142 (Fenoprofen glucuronide)

3D-SDF for HMDB0061142 (Fenoprofen glucuronide)

PDB for HMDB0061142 (Fenoprofen glucuronide)

3D PDB for HMDB0061142 (Fenoprofen glucuronide)

SMILES for HMDB0061142 (Fenoprofen glucuronide)

INCHI for HMDB0061142 (Fenoprofen glucuronide)

Structure for HMDB0061142 (Fenoprofen glucuronide)

3D Structure for HMDB0061142 (Fenoprofen glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra