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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:07:11 UTC

Update Date

2021-09-14 15:19:34 UTC

HMDB ID

HMDB0060918

Secondary Accession Numbers

HMDB60918

Metabolite Identification

Common Name

Flurbiprofen glucuronide

Description

Flurbiprofen glucuronide is a metabolite of flurbiprofen. Flurbiprofen is a member of the phenylalkanoic acid derivative family of non-steroidal anti-inflammatory drugs (NSAIDs) used to treat the inflammation and pain of arthritis. It is known by the following tradenames: Urbifen marketed by General Pharmaceuticals, Ansaid, marketed by Pfizer, Flurwood by W. Woodward and Froben, by Abbott. Flurbiprofen is also used as an active ingredient in some kinds of throat lozenges. (Wikipedia)

Structure

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

  Mrv0541 07091309072D          

 30 32  0  0  0  0            999 V2000
    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   12.3750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   11.9625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   11.9625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   11.1375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.1375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  2  0  0  0  0
 10  1  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  2  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 19  1  1  0  0  0
 20 10  1  0  0  0  0
 21 17  1  0  0  0  0
 22 14  1  0  0  0  0
 15 23  1  1  0  0  0
 16 24  1  6  0  0  0
 17 25  1  6  0  0  0
 26 19  2  0  0  0  0
 27 19  1  0  0  0  0
 28 20  2  0  0  0  0
 29 18  1  0  0  0  0
 29 21  1  0  0  0  0
 30 20  1  0  0  0  0
 21 30  1  1  0  0  0
M  END

HMDB0060918
     RDKit          3D
Flurbiprofen glucuronide
 51 53  0  0  0  0  0  0  0  0999 V2000
    0.0973   -3.6120   -1.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418   -2.6426   -0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2330   -1.8042   -0.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9533   -1.9137   -1.7665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554   -0.8324    0.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6459    0.0210    0.0332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6333   -0.2000    1.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8049    0.3559    0.5111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0082   -0.1400    1.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9178   -0.9767    2.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2738    0.2901    0.8277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6999    1.8618    0.5662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3372    2.4157   -0.5522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2907    2.3559    0.6643 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9580    2.5553    2.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3026    1.4730   -0.0463 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2396    1.9218   -1.3826 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992   -1.8857   -0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6843   -1.0853   -1.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8656   -0.3837   -1.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5979   -0.4620   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439    0.2700    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9030    1.5914   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0709    2.2975   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2017    1.7464    0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1374    0.4184    0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9710   -0.2976    0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1225   -1.2571    0.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8137   -1.3491    2.0952 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9346   -1.9583    0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511   -3.9544   -1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742   -3.1494   -2.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318   -4.5135   -1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2501   -3.2150    0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1604   -0.2455   -0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8359    0.0925   -0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1185   -0.1441    1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3142    2.1773    1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1634    1.8616   -1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2601    3.3672    0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6096    3.1634    2.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2896    1.6844    0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1709    1.1320   -1.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1631   -0.9739   -2.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2642    0.2549   -2.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0172    2.0533   -0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1293    3.3385   -0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1325    2.2778    0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9951   -0.0802    1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9564   -1.3370    0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6222   -2.5638    1.6311 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  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 21 28  1  0
 28 29  1  0
 28 30  2  0
 16  6  1  0
 30 18  1  0
 27 22  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  6
 15 41  1  0
 16 42  1  1
 17 43  1  0
 19 44  1  0
 20 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 30 51  1  0
M  END

  Mrv0541 07091309072D          

 30 32  0  0  0  0            999 V2000
    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   12.3750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   11.9625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   11.9625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   11.1375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.1375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  2  0  0  0  0
 10  1  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  2  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 19  1  1  0  0  0
 20 10  1  0  0  0  0
 21 17  1  0  0  0  0
 22 14  1  0  0  0  0
 15 23  1  1  0  0  0
 16 24  1  6  0  0  0
 17 25  1  6  0  0  0
 26 19  2  0  0  0  0
 27 19  1  0  0  0  0
 28 20  2  0  0  0  0
 29 18  1  0  0  0  0
 29 21  1  0  0  0  0
 30 20  1  0  0  0  0
 21 30  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0060918

> <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(F)=C(C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H21FO8/c1-10(12-7-8-13(14(22)9-12)11-5-3-2-4-6-11)20(28)30-21-17(25)15(23)16(24)18(29-21)19(26)27/h2-10,15-18,21,23-25H,1H3,(H,26,27)/t10?,15-,16-,17+,18-,21-/m1/s1

> <INCHI_KEY>
PLPQBSOCUVSKTP-QGCNQZRGSA-N

> <FORMULA>
C21H21FO8

> <MOLECULAR_WEIGHT>
420.385

> <EXACT_MASS>
420.122045853

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
41.15354026023807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
1.9961141266666664

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.212675281906952

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1898272324064085

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868988000570084

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
99.59129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060918
     RDKit          3D
Flurbiprofen glucuronide
 51 53  0  0  0  0  0  0  0  0999 V2000
    0.0973   -3.6120   -1.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418   -2.6426   -0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2330   -1.8042   -0.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9533   -1.9137   -1.7665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554   -0.8324    0.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6459    0.0210    0.0332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6333   -0.2000    1.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8049    0.3559    0.5111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0082   -0.1400    1.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9178   -0.9767    2.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2738    0.2901    0.8277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6999    1.8618    0.5662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3372    2.4157   -0.5522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2907    2.3559    0.6643 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9580    2.5553    2.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3026    1.4730   -0.0463 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2396    1.9218   -1.3826 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992   -1.8857   -0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6843   -1.0853   -1.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8656   -0.3837   -1.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5979   -0.4620   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439    0.2700    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9030    1.5914   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0709    2.2975   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2017    1.7464    0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1374    0.4184    0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9710   -0.2976    0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1225   -1.2571    0.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8137   -1.3491    2.0952 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9346   -1.9583    0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511   -3.9544   -1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742   -3.1494   -2.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318   -4.5135   -1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2501   -3.2150    0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1604   -0.2455   -0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8359    0.0925   -0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1185   -0.1441    1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3142    2.1773    1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1634    1.8616   -1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2601    3.3672    0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6096    3.1634    2.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2896    1.6844    0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1709    1.1320   -1.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1631   -0.9739   -2.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2642    0.2549   -2.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0172    2.0533   -0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1293    3.3385   -0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1325    2.2778    0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9951   -0.0802    1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9564   -1.3370    0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6222   -2.5638    1.6311 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  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 21 28  1  0
 28 29  1  0
 28 30  2  0
 16  6  1  0
 30 18  1  0
 27 22  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  6
 15 41  1  0
 16 42  1  1
 17 43  1  0
 19 44  1  0
 20 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 30 51  1  0
M  END

HEADER    PROTEIN                                 09-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-13         0                                  
HETATM    1  C   UNK     0      10.669  18.480   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  15.400   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  17.710   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  23.100   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  22.330   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  22.330   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  20.790   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  20.020   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002  18.480   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  20.790   0.000  0.00  0.00           C+0
HETATM   22  F   UNK     0      12.003  13.090   0.000  0.00  0.00           F+0
HETATM   23  O   UNK     0       5.335  24.640   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667  23.100   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.002  23.100   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.667  18.480   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.334  20.790   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.668  17.710   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.335  20.020   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       8.002  20.020   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3   11                                                       
CONECT    6    4   11                                                       
CONECT    7    8   12                                                       
CONECT    8    7   13                                                       
CONECT    9   12   14                                                       
CONECT   10    1   12   20                                                  
CONECT   11    5    6   13                                                  
CONECT   12    7    9   10                                                  
CONECT   13    8   11   14                                                  
CONECT   14    9   13   22                                                  
CONECT   15   16   17   23                                                  
CONECT   16   15   18   24                                                  
CONECT   17   15   21   25                                                  
CONECT   18   16   19   29                                                  
CONECT   19   18   26   27                                                  
CONECT   20   10   28   30                                                  
CONECT   21   17   29   30                                                  
CONECT   22   14                                                            
CONECT   23   15                                                            
CONECT   24   16                                                            
CONECT   25   17                                                            
CONECT   26   19                                                            
CONECT   27   19                                                            
CONECT   28   20                                                            
CONECT   29   18   21                                                       
CONECT   30   20   21                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0060918
HETATM    1  C1  UNL     1       0.097  -3.612  -1.643  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.042  -2.643  -0.490  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.233  -1.804  -0.765  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.953  -1.914  -1.766  1.00  0.00           O  
HETATM    5  O2  UNL     1      -1.555  -0.832   0.169  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.646   0.021   0.033  1.00  0.00           C  
HETATM    7  O3  UNL     1      -3.633  -0.200   1.021  1.00  0.00           O  
HETATM    8  C5  UNL     1      -4.805   0.356   0.511  1.00  0.00           C  
HETATM    9  C6  UNL     1      -6.008  -0.140   1.187  1.00  0.00           C  
HETATM   10  O4  UNL     1      -5.918  -0.977   2.118  1.00  0.00           O  
HETATM   11  O5  UNL     1      -7.274   0.290   0.828  1.00  0.00           O  
HETATM   12  C7  UNL     1      -4.700   1.862   0.566  1.00  0.00           C  
HETATM   13  O6  UNL     1      -5.337   2.416  -0.552  1.00  0.00           O  
HETATM   14  C8  UNL     1      -3.291   2.356   0.664  1.00  0.00           C  
HETATM   15  O7  UNL     1      -2.958   2.555   2.002  1.00  0.00           O  
HETATM   16  C9  UNL     1      -2.303   1.473  -0.046  1.00  0.00           C  
HETATM   17  O8  UNL     1      -2.240   1.922  -1.383  1.00  0.00           O  
HETATM   18  C10 UNL     1       1.199  -1.886  -0.372  1.00  0.00           C  
HETATM   19  C11 UNL     1       1.684  -1.085  -1.384  1.00  0.00           C  
HETATM   20  C12 UNL     1       2.866  -0.384  -1.232  1.00  0.00           C  
HETATM   21  C13 UNL     1       3.598  -0.462  -0.061  1.00  0.00           C  
HETATM   22  C14 UNL     1       4.844   0.270   0.116  1.00  0.00           C  
HETATM   23  C15 UNL     1       4.903   1.591  -0.272  1.00  0.00           C  
HETATM   24  C16 UNL     1       6.071   2.298  -0.113  1.00  0.00           C  
HETATM   25  C17 UNL     1       7.202   1.746   0.423  1.00  0.00           C  
HETATM   26  C18 UNL     1       7.137   0.418   0.811  1.00  0.00           C  
HETATM   27  C19 UNL     1       5.971  -0.298   0.655  1.00  0.00           C  
HETATM   28  C20 UNL     1       3.122  -1.257   0.953  1.00  0.00           C  
HETATM   29  F1  UNL     1       3.814  -1.349   2.095  1.00  0.00           F  
HETATM   30  C21 UNL     1       1.935  -1.958   0.791  1.00  0.00           C  
HETATM   31  H1  UNL     1       1.151  -3.954  -1.733  1.00  0.00           H  
HETATM   32  H2  UNL     1      -0.274  -3.149  -2.578  1.00  0.00           H  
HETATM   33  H3  UNL     1      -0.532  -4.513  -1.476  1.00  0.00           H  
HETATM   34  H4  UNL     1      -0.250  -3.215   0.424  1.00  0.00           H  
HETATM   35  H5  UNL     1      -3.160  -0.245  -0.937  1.00  0.00           H  
HETATM   36  H6  UNL     1      -4.836   0.092  -0.584  1.00  0.00           H  
HETATM   37  H7  UNL     1      -8.119  -0.144   1.147  1.00  0.00           H  
HETATM   38  H8  UNL     1      -5.314   2.177   1.458  1.00  0.00           H  
HETATM   39  H9  UNL     1      -5.163   1.862  -1.364  1.00  0.00           H  
HETATM   40  H10 UNL     1      -3.260   3.367   0.188  1.00  0.00           H  
HETATM   41  H11 UNL     1      -3.610   3.163   2.396  1.00  0.00           H  
HETATM   42  H12 UNL     1      -1.290   1.684   0.375  1.00  0.00           H  
HETATM   43  H13 UNL     1      -2.171   1.132  -1.969  1.00  0.00           H  
HETATM   44  H14 UNL     1       1.163  -0.974  -2.333  1.00  0.00           H  
HETATM   45  H15 UNL     1       3.264   0.255  -2.023  1.00  0.00           H  
HETATM   46  H16 UNL     1       4.017   2.053  -0.701  1.00  0.00           H  
HETATM   47  H17 UNL     1       6.129   3.339  -0.414  1.00  0.00           H  
HETATM   48  H18 UNL     1       8.132   2.278   0.560  1.00  0.00           H  
HETATM   49  H19 UNL     1       7.995  -0.080   1.242  1.00  0.00           H  
HETATM   50  H20 UNL     1       5.956  -1.337   0.970  1.00  0.00           H  
HETATM   51  H21 UNL     1       1.622  -2.564   1.631  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   28
CONECT   22   23   23   27
CONECT   23   24   46
CONECT   24   25   25   47
CONECT   25   26   48
CONECT   26   27   27   49
CONECT   27   50
CONECT   28   29   30   30
CONECT   30   51
END

HMDB0060918
     RDKit          3D
Flurbiprofen glucuronide
 51 53  0  0  0  0  0  0  0  0999 V2000
    0.0973   -3.6120   -1.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418   -2.6426   -0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2330   -1.8042   -0.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9533   -1.9137   -1.7665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554   -0.8324    0.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6459    0.0210    0.0332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6333   -0.2000    1.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8049    0.3559    0.5111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0082   -0.1400    1.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9178   -0.9767    2.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2738    0.2901    0.8277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6999    1.8618    0.5662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3372    2.4157   -0.5522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2907    2.3559    0.6643 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9580    2.5553    2.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3026    1.4730   -0.0463 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2396    1.9218   -1.3826 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992   -1.8857   -0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6843   -1.0853   -1.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8656   -0.3837   -1.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5979   -0.4620   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439    0.2700    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9030    1.5914   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0709    2.2975   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2017    1.7464    0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1374    0.4184    0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9710   -0.2976    0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1225   -1.2571    0.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8137   -1.3491    2.0952 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9346   -1.9583    0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511   -3.9544   -1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742   -3.1494   -2.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318   -4.5135   -1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2501   -3.2150    0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1604   -0.2455   -0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8359    0.0925   -0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1185   -0.1441    1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3142    2.1773    1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1634    1.8616   -1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2601    3.3672    0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6096    3.1634    2.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2896    1.6844    0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1709    1.1320   -1.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1631   -0.9739   -2.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2642    0.2549   -2.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0172    2.0533   -0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1293    3.3385   -0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1325    2.2778    0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9951   -0.0802    1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9564   -1.3370    0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6222   -2.5638    1.6311 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  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 21 28  1  0
 28 29  1  0
 28 30  2  0
 16  6  1  0
 30 18  1  0
 27 22  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  6
 15 41  1  0
 16 42  1  1
 17 43  1  0
 19 44  1  0
 20 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 30 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₁FO₈

Average Molecular Weight

420.385

Monoisotopic Molecular Weight

420.122045853

IUPAC Name

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

Traditional Name

(2R,3R,4R,5S,6R)-6-{[2-(3-fluoro-4-phenylphenyl)propanoyl]oxy}-3,4,5-trihydroxyoxane-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(F)=C(C=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C21H21FO8/c1-10(12-7-8-13(14(22)9-12)11-5-3-2-4-6-11)20(28)30-21-17(25)15(23)16(24)18(29-21)19(26)27/h2-10,15-18,21,23-25H,1H3,(H,26,27)/t10?,15-,16-,17+,18-,21-/m1/s1

InChI Key

PLPQBSOCUVSKTP-QGCNQZRGSA-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
Biphenyl
Hexose monosaccharide
P-cymene
Aromatic monoterpenoid
Monocyclic monoterpenoid
Monoterpenoid
Beta-hydroxy acid
Fluorobenzene
Halobenzene
Oxane
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Hydroxy acid
Benzenoid
Monosaccharide
Pyran
Carboxylic acid ester
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Acetal
Polyol
Hydrocarbon derivative
Carbonyl group
Alcohol
Organofluoride
Organohalogen compound
Organic oxide
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: HMDB0060918)

Organ

Kidney (HMDB: HMDB0060918)
Liver (HMDB: HMDB0060918)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060918)

Cellular substructure

Cytoplasm (HMDB: HMDB0060918)

Source

Endogenous

Endogenous (HMDB: HMDB0060918)

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	0.24 g/L	ALOGPS
logP	1.27	ALOGPS
logP	2	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.19	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	99.59 m³·mol⁻¹	ChemAxon
Polarizability	41.15 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
DeepCCS	[M+H]+	191.394	30932474
DeepCCS	[M-H]-	189.498	30932474
DeepCCS	[M-2H]-	222.739	30932474
DeepCCS	[M+Na]+	197.009	30932474
AllCCS	[M+H]+	199.5	32859911
AllCCS	[M+H-H2O]+	196.9	32859911
AllCCS	[M+NH4]+	201.9	32859911
AllCCS	[M+Na]+	202.6	32859911
AllCCS	[M-H]-	195.1	32859911
AllCCS	[M+Na-2H]-	195.5	32859911
AllCCS	[M+HCOO]-	196.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Flurbiprofen glucuronide	CC(C(=O)O[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1	4358.0	Standard polar	33892256
Flurbiprofen glucuronide	CC(C(=O)O[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1	3255.8	Standard non polar	33892256
Flurbiprofen glucuronide	CC(C(=O)O[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1	3257.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Flurbiprofen 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=C(C2=CC=CC=C2)C(F)=C1	3079.4	Semi standard non polar	33892256
Flurbiprofen 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=C(C2=CC=CC=C2)C(F)=C1	3062.1	Semi standard non polar	33892256
Flurbiprofen 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=C(C2=CC=CC=C2)C(F)=C1	3072.3	Semi standard non polar	33892256
Flurbiprofen 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=C(C2=CC=CC=C2)C(F)=C1	3048.3	Semi standard non polar	33892256
Flurbiprofen 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=C(C2=CC=CC=C2)C(F)=C1	3054.2	Semi standard non polar	33892256
Flurbiprofen 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=C(C2=CC=CC=C2)C(F)=C1	3054.8	Semi standard non polar	33892256
Flurbiprofen 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=C(C2=CC=CC=C2)C(F)=C1	3063.4	Semi standard non polar	33892256
Flurbiprofen 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=C(C2=CC=CC=C2)C(F)=C1	3030.2	Semi standard non polar	33892256
Flurbiprofen 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=C(C2=CC=CC=C2)C(F)=C1	3057.8	Semi standard non polar	33892256
Flurbiprofen 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=C(C2=CC=CC=C2)C(F)=C1	3036.8	Semi standard non polar	33892256
Flurbiprofen 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=C(C2=CC=CC=C2)C(F)=C1	3058.9	Semi standard non polar	33892256
Flurbiprofen 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=C(C2=CC=CC=C2)C(F)=C1	3082.6	Semi standard non polar	33892256
Flurbiprofen 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=C(C2=CC=CC=C2)C(F)=C1	3070.6	Semi standard non polar	33892256
Flurbiprofen 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=C(C2=CC=CC=C2)C(F)=C1	3056.3	Semi standard non polar	33892256
Flurbiprofen 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=C(C2=CC=CC=C2)C(F)=C1	3113.7	Semi standard non polar	33892256
Flurbiprofen 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=C(C2=CC=CC=C2)C(F)=C1	3317.2	Semi standard non polar	33892256
Flurbiprofen 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=C(C2=CC=CC=C2)C(F)=C1	3319.6	Semi standard non polar	33892256
Flurbiprofen 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=C(C2=CC=CC=C2)C(F)=C1	3324.1	Semi standard non polar	33892256
Flurbiprofen 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=C(C2=CC=CC=C2)C(F)=C1	3315.2	Semi standard non polar	33892256
Flurbiprofen 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=C(C2=CC=CC=C2)C(F)=C1	3511.0	Semi standard non polar	33892256
Flurbiprofen 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=C(C2=CC=CC=C2)C(F)=C1	3488.8	Semi standard non polar	33892256
Flurbiprofen 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=C(C2=CC=CC=C2)C(F)=C1	3498.2	Semi standard non polar	33892256
Flurbiprofen 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=C(C2=CC=CC=C2)C(F)=C1	3497.2	Semi standard non polar	33892256
Flurbiprofen 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=C(C2=CC=CC=C2)C(F)=C1	3501.8	Semi standard non polar	33892256
Flurbiprofen 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=C(C2=CC=CC=C2)C(F)=C1	3506.3	Semi standard non polar	33892256
Flurbiprofen 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=C(C2=CC=CC=C2)C(F)=C1	3670.4	Semi standard non polar	33892256
Flurbiprofen 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=C(C2=CC=CC=C2)C(F)=C1	3702.8	Semi standard non polar	33892256
Flurbiprofen 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=C(C2=CC=CC=C2)C(F)=C1	3679.0	Semi standard non polar	33892256
Flurbiprofen 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=C(C2=CC=CC=C2)C(F)=C1	3672.3	Semi standard non polar	33892256
Flurbiprofen 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=C(C2=CC=CC=C2)C(F)=C1	3874.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Flurbiprofen glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-054k-9511100000-c363f63720fbd2ca7707	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flurbiprofen glucuronide GC-MS (3 TMS) - 70eV, Positive	splash10-00dj-6982036000-f5f181dcef696893319a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flurbiprofen 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 - Flurbiprofen glucuronide 10V, Positive-QTOF	splash10-004j-0390400000-0d27141122c9b77293b3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flurbiprofen glucuronide 20V, Positive-QTOF	splash10-004j-0490100000-b682d83d791ca9121f2d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flurbiprofen glucuronide 40V, Positive-QTOF	splash10-002b-3970000000-52cd7cd01b6c7692f33a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flurbiprofen glucuronide 10V, Negative-QTOF	splash10-00mo-1292500000-b6857366f1cbc160571d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flurbiprofen glucuronide 20V, Negative-QTOF	splash10-002f-5891100000-1ed3968325ea8e11b7ad	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flurbiprofen glucuronide 40V, Negative-QTOF	splash10-0006-9650000000-0290c05d61ccc882eaed	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flurbiprofen glucuronide 10V, Positive-QTOF	splash10-004i-0291400000-7d009e7a9c153fae7155	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flurbiprofen glucuronide 20V, Positive-QTOF	splash10-0002-0960000000-89c768654067f1e3265f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flurbiprofen glucuronide 40V, Positive-QTOF	splash10-002b-2930000000-8a0ebb2d89b5ec4ea41f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flurbiprofen glucuronide 10V, Negative-QTOF	splash10-014l-0850900000-fb91f5da05d7d247c84d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flurbiprofen glucuronide 20V, Negative-QTOF	splash10-004j-0942200000-0075c2669a33a49eae57	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flurbiprofen glucuronide 40V, Negative-QTOF	splash10-0006-4890000000-24bc70b873727a6f49e0	2021-10-12	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

131769992

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 Flurbiprofen glucuronide (HMDB0060918)

MOL for HMDB0060918 (Flurbiprofen glucuronide)

3D MOL for HMDB0060918 (Flurbiprofen glucuronide)

3D SDF for HMDB0060918 (Flurbiprofen glucuronide)

3D-SDF for HMDB0060918 (Flurbiprofen glucuronide)

PDB for HMDB0060918 (Flurbiprofen glucuronide)

3D PDB for HMDB0060918 (Flurbiprofen glucuronide)

SMILES for HMDB0060918 (Flurbiprofen glucuronide)

INCHI for HMDB0060918 (Flurbiprofen glucuronide)

Structure for HMDB0060918 (Flurbiprofen glucuronide)

3D Structure for HMDB0060918 (Flurbiprofen glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra