Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 18:58:31 UTC

Update Date

2021-09-14 15:15:57 UTC

HMDB ID

HMDB0060772

Secondary Accession Numbers

HMDB60772

Metabolite Identification

Common Name

4'-Hydroxyfenoprofen glucuronide

Description

4'-Hydroxyfenoprofen glucuronide belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. Fenoprofen is marketed in the USA as Nalfon. 4'-Hydroxyfenoprofen glucuronide is an extremely weak basic (essentially neutral) compound (based on its pKa). 4'-Hydroxyfenoprofen glucuronide is a metabolite of fenoprofen. Fenoprofen is a non-steroidal anti-inflammatory drug. Fenoprofen calcium is used for symptomatic relief for rheumatoid arthritis, osteoarthritis, and mild to moderate pain.

Structure

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


  Mrv0541 07041311582D          

 31 33  0  0  0  0            999 V2000
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.9000    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
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  1  1  0  0  0  0
 11  3  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  4  2  0  0  0  0
 14  9  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19 10  1  0  0  0  0
 18 20  1  1  0  0  0
 21 16  1  0  0  0  0
 15 22  1  6  0  0  0
 16 23  1  6  0  0  0
 24 19  2  0  0  0  0
 25 19  1  0  0  0  0
 26 20  2  0  0  0  0
 27 20  1  0  0  0  0
 28 21  1  0  0  0  0
 29 12  1  0  0  0  0
 29 14  1  0  0  0  0
 30 13  1  0  0  0  0
 17 30  1  1  0  0  0
 31 18  1  0  0  0  0
 31 21  1  0  0  0  0
M  END

HMDB0060772
     RDKit          3D
4'-Hydroxyfenoprofen glucuronide
 53 55  0  0  0  0  0  0  0  0999 V2000
   -7.1305   -2.0359    0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0628   -0.5243    0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4120    0.0569    2.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6247    0.8360    2.5937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6121   -0.2456    2.6249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7369   -0.1060    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5517    0.6189   -0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2778    0.9926   -1.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1583    0.6276   -0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3634   -0.1001    0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2619   -0.4767    1.2830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9625   -0.1811    0.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1433   -0.9679    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563   -0.5676   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6797    0.5967    0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9730    0.9867    0.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8992    0.3151   -0.5143 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5842    1.2210   -1.5471 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7076    1.6555   -2.5129 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7673    0.4687   -2.0904 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0524    1.1524   -1.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1193    2.3936   -1.9980 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1100    0.4427   -1.2069 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7883   -0.8715   -1.7883 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8575   -1.1330   -0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2515   -2.3960   -0.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0642   -0.1422    0.3915 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5681   -0.7215    1.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8349    1.3964    1.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545    1.0172    1.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6279   -0.4666    0.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1624   -2.4181    0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4149   -2.4922   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8091   -2.4270    1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8110   -0.1673   -0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7367   -0.7001    3.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4476    0.8878   -1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1802    1.5626   -2.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1761    0.9272   -0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5077   -1.8835   -0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7788   -1.2183   -0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5810   -0.5868   -1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9435    2.1259   -1.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7856    1.0957   -3.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7000    0.5373   -3.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9189    0.9661   -0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9142   -1.2125   -0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116   -2.3753    0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6861    0.7433    0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036   -0.1496    1.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677    2.3197    1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0649    1.6710    2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7137   -1.0481    1.8881 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
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 15 29  1  0
 29 30  2  0
 10 31  2  0
 31  6  1  0
 30 12  1  0
 27 17  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  5 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
 13 40  1  0
 14 41  1  0
 17 42  1  6
 18 43  1  1
 19 44  1  0
 20 45  1  6
 23 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  1
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
M  END


  Mrv0541 07041311582D          

 31 33  0  0  0  0            999 V2000
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.9000    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
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  1  1  0  0  0  0
 11  3  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  4  2  0  0  0  0
 14  9  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19 10  1  0  0  0  0
 18 20  1  1  0  0  0
 21 16  1  0  0  0  0
 15 22  1  6  0  0  0
 16 23  1  6  0  0  0
 24 19  2  0  0  0  0
 25 19  1  0  0  0  0
 26 20  2  0  0  0  0
 27 20  1  0  0  0  0
 28 21  1  0  0  0  0
 29 12  1  0  0  0  0
 29 14  1  0  0  0  0
 30 13  1  0  0  0  0
 17 30  1  1  0  0  0
 31 18  1  0  0  0  0
 31 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060772

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C(O)=O)C1=CC(OC2=CC=C(O[C@@H]3[C@@H](O)C(O)O[C@@H]([C@H]3O)C(O)=O)C=C2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O10/c1-10(19(24)25)11-3-2-4-14(9-11)29-12-5-7-13(8-6-12)30-17-15(22)18(20(26)27)31-21(28)16(17)23/h2-10,15-18,21-23,28H,1H3,(H,24,25)(H,26,27)/t10?,15-,16+,17-,18-,21?/m0/s1

> <INCHI_KEY>
FPPVBAMKHUAIOP-OYQCQVHHSA-N

> <FORMULA>
C21H22O10

> <MOLECULAR_WEIGHT>
434.3934

> <EXACT_MASS>
434.121296924

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
41.66201669517863

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-4-{4-[3-(1-carboxyethyl)phenoxy]phenoxy}-3,5,6-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
1.4029086896666665

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.847533929672545

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9760695864727458

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7443374317774287

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
102.1736

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-4-{4-[3-(1-carboxyethyl)phenoxy]phenoxy}-3,5,6-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060772
     RDKit          3D
4'-Hydroxyfenoprofen glucuronide
 53 55  0  0  0  0  0  0  0  0999 V2000
   -7.1305   -2.0359    0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0628   -0.5243    0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4120    0.0569    2.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6247    0.8360    2.5937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6121   -0.2456    2.6249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7369   -0.1060    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5517    0.6189   -0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2778    0.9926   -1.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1583    0.6276   -0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3634   -0.1001    0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2619   -0.4767    1.2830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9625   -0.1811    0.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1433   -0.9679    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563   -0.5676   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6797    0.5967    0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9730    0.9867    0.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8992    0.3151   -0.5143 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5842    1.2210   -1.5471 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7076    1.6555   -2.5129 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7673    0.4687   -2.0904 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0524    1.1524   -1.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1193    2.3936   -1.9980 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1100    0.4427   -1.2069 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7883   -0.8715   -1.7883 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8575   -1.1330   -0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2515   -2.3960   -0.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0642   -0.1422    0.3915 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5681   -0.7215    1.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8349    1.3964    1.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545    1.0172    1.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6279   -0.4666    0.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1624   -2.4181    0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4149   -2.4922   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8091   -2.4270    1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8110   -0.1673   -0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7367   -0.7001    3.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4476    0.8878   -1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1802    1.5626   -2.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1761    0.9272   -0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5077   -1.8835   -0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7788   -1.2183   -0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5810   -0.5868   -1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9435    2.1259   -1.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7856    1.0957   -3.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7000    0.5373   -3.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9189    0.9661   -0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9142   -1.2125   -0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116   -2.3753    0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6861    0.7433    0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036   -0.1496    1.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677    2.3197    1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0649    1.6710    2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7137   -1.0481    1.8881 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
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 15 29  1  0
 29 30  2  0
 10 31  2  0
 31  6  1  0
 30 12  1  0
 27 17  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  5 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
 13 40  1  0
 14 41  1  0
 17 42  1  6
 18 43  1  1
 19 44  1  0
 20 45  1  6
 23 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  1
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
M  END

HEADER    PROTEIN                                 04-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-13         0                                  
HETATM    1  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.001 -19.250   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.667 -21.560   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000 -21.560   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.001 -16.170   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000 -18.480   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2    3    4                                                       
CONECT    3    2   11                                                       
CONECT    4    2   14                                                       
CONECT    5    7   12                                                       
CONECT    6    8   12                                                       
CONECT    7    5   13                                                       
CONECT    8    6   13                                                       
CONECT    9   11   14                                                       
CONECT   10    1   11   19                                                  
CONECT   11    3    9   10                                                  
CONECT   12    5    6   29                                                  
CONECT   13    7    8   30                                                  
CONECT   14    4    9   29                                                  
CONECT   15   17   18   22                                                  
CONECT   16   17   21   23                                                  
CONECT   17   15   16   30                                                  
CONECT   18   15   20   31                                                  
CONECT   19   10   24   25                                                  
CONECT   20   18   26   27                                                  
CONECT   21   16   28   31                                                  
CONECT   22   15                                                            
CONECT   23   16                                                            
CONECT   24   19                                                            
CONECT   25   19                                                            
CONECT   26   20                                                            
CONECT   27   20                                                            
CONECT   28   21                                                            
CONECT   29   12   14                                                       
CONECT   30   13   17                                                       
CONECT   31   18   21                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0060772
HETATM    1  C1  UNL     1      -7.130  -2.036   0.716  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.063  -0.524   0.729  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.412   0.057   2.021  1.00  0.00           C  
HETATM    4  O1  UNL     1      -6.625   0.836   2.594  1.00  0.00           O  
HETATM    5  O2  UNL     1      -8.612  -0.246   2.625  1.00  0.00           O  
HETATM    6  C4  UNL     1      -5.737  -0.106   0.231  1.00  0.00           C  
HETATM    7  C5  UNL     1      -5.552   0.619  -0.917  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.278   0.993  -1.355  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.158   0.628  -0.619  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.363  -0.100   0.531  1.00  0.00           C  
HETATM   11  O3  UNL     1      -2.262  -0.477   1.283  1.00  0.00           O  
HETATM   12  C9  UNL     1      -0.963  -0.181   0.985  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.143  -0.968   0.217  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.156  -0.568  -0.019  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.680   0.597   0.483  1.00  0.00           C  
HETATM   16  O4  UNL     1       2.973   0.987   0.243  1.00  0.00           O  
HETATM   17  C13 UNL     1       3.899   0.315  -0.514  1.00  0.00           C  
HETATM   18  C14 UNL     1       4.584   1.221  -1.547  1.00  0.00           C  
HETATM   19  O5  UNL     1       3.708   1.655  -2.513  1.00  0.00           O  
HETATM   20  C15 UNL     1       5.767   0.469  -2.090  1.00  0.00           C  
HETATM   21  C16 UNL     1       7.052   1.152  -1.756  1.00  0.00           C  
HETATM   22  O6  UNL     1       7.119   2.394  -1.998  1.00  0.00           O  
HETATM   23  O7  UNL     1       8.110   0.443  -1.207  1.00  0.00           O  
HETATM   24  O8  UNL     1       5.788  -0.871  -1.788  1.00  0.00           O  
HETATM   25  C17 UNL     1       5.858  -1.133  -0.436  1.00  0.00           C  
HETATM   26  O9  UNL     1       5.251  -2.396  -0.245  1.00  0.00           O  
HETATM   27  C18 UNL     1       5.064  -0.142   0.392  1.00  0.00           C  
HETATM   28  O10 UNL     1       4.568  -0.721   1.555  1.00  0.00           O  
HETATM   29  C19 UNL     1       0.835   1.396   1.268  1.00  0.00           C  
HETATM   30  C20 UNL     1      -0.455   1.017   1.512  1.00  0.00           C  
HETATM   31  C21 UNL     1      -4.628  -0.467   0.958  1.00  0.00           C  
HETATM   32  H1  UNL     1      -8.162  -2.418   0.547  1.00  0.00           H  
HETATM   33  H2  UNL     1      -6.415  -2.492  -0.001  1.00  0.00           H  
HETATM   34  H3  UNL     1      -6.809  -2.427   1.723  1.00  0.00           H  
HETATM   35  H4  UNL     1      -7.811  -0.167  -0.040  1.00  0.00           H  
HETATM   36  H5  UNL     1      -8.737  -0.700   3.499  1.00  0.00           H  
HETATM   37  H6  UNL     1      -6.448   0.888  -1.469  1.00  0.00           H  
HETATM   38  H7  UNL     1      -4.180   1.563  -2.263  1.00  0.00           H  
HETATM   39  H8  UNL     1      -2.176   0.927  -0.977  1.00  0.00           H  
HETATM   40  H9  UNL     1      -0.508  -1.884  -0.196  1.00  0.00           H  
HETATM   41  H10 UNL     1       1.779  -1.218  -0.632  1.00  0.00           H  
HETATM   42  H11 UNL     1       3.581  -0.587  -1.037  1.00  0.00           H  
HETATM   43  H12 UNL     1       4.943   2.126  -1.002  1.00  0.00           H  
HETATM   44  H13 UNL     1       3.786   1.096  -3.350  1.00  0.00           H  
HETATM   45  H14 UNL     1       5.700   0.537  -3.217  1.00  0.00           H  
HETATM   46  H15 UNL     1       8.919   0.966  -0.929  1.00  0.00           H  
HETATM   47  H16 UNL     1       6.914  -1.212  -0.080  1.00  0.00           H  
HETATM   48  H17 UNL     1       4.612  -2.375   0.513  1.00  0.00           H  
HETATM   49  H18 UNL     1       5.686   0.743   0.556  1.00  0.00           H  
HETATM   50  H19 UNL     1       3.804  -0.150   1.842  1.00  0.00           H  
HETATM   51  H20 UNL     1       1.268   2.320   1.660  1.00  0.00           H  
HETATM   52  H21 UNL     1      -1.065   1.671   2.124  1.00  0.00           H  
HETATM   53  H22 UNL     1      -4.714  -1.048   1.888  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    6   35
CONECT    3    4    4    5
CONECT    5   36
CONECT    6    7    7   31
CONECT    7    8   37
CONECT    8    9    9   38
CONECT    9   10   39
CONECT   10   11   31   31
CONECT   11   12
CONECT   12   13   13   30
CONECT   13   14   40
CONECT   14   15   15   41
CONECT   15   16   29
CONECT   16   17
CONECT   17   18   27   42
CONECT   18   19   20   43
CONECT   19   44
CONECT   20   21   24   45
CONECT   21   22   22   23
CONECT   23   46
CONECT   24   25
CONECT   25   26   27   47
CONECT   26   48
CONECT   27   28   49
CONECT   28   50
CONECT   29   30   30   51
CONECT   30   52
CONECT   31   53
END

HMDB0060772
     RDKit          3D
4'-Hydroxyfenoprofen glucuronide
 53 55  0  0  0  0  0  0  0  0999 V2000
   -7.1305   -2.0359    0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0628   -0.5243    0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4120    0.0569    2.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6247    0.8360    2.5937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6121   -0.2456    2.6249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7369   -0.1060    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5517    0.6189   -0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2778    0.9926   -1.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1583    0.6276   -0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3634   -0.1001    0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2619   -0.4767    1.2830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9625   -0.1811    0.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1433   -0.9679    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563   -0.5676   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6797    0.5967    0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9730    0.9867    0.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8992    0.3151   -0.5143 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5842    1.2210   -1.5471 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7076    1.6555   -2.5129 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7673    0.4687   -2.0904 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0524    1.1524   -1.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1193    2.3936   -1.9980 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1100    0.4427   -1.2069 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7883   -0.8715   -1.7883 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8575   -1.1330   -0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2515   -2.3960   -0.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0642   -0.1422    0.3915 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5681   -0.7215    1.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8349    1.3964    1.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545    1.0172    1.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6279   -0.4666    0.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1624   -2.4181    0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4149   -2.4922   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8091   -2.4270    1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8110   -0.1673   -0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7367   -0.7001    3.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4476    0.8878   -1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1802    1.5626   -2.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1761    0.9272   -0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5077   -1.8835   -0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7788   -1.2183   -0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5810   -0.5868   -1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9435    2.1259   -1.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7856    1.0957   -3.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7000    0.5373   -3.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9189    0.9661   -0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9142   -1.2125   -0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116   -2.3753    0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6861    0.7433    0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036   -0.1496    1.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677    2.3197    1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0649    1.6710    2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7137   -1.0481    1.8881 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
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 15 29  1  0
 29 30  2  0
 10 31  2  0
 31  6  1  0
 30 12  1  0
 27 17  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  5 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
 13 40  1  0
 14 41  1  0
 17 42  1  6
 18 43  1  1
 19 44  1  0
 20 45  1  6
 23 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  1
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂O₁₀

Average Molecular Weight

434.3934

Monoisotopic Molecular Weight

434.121296924

IUPAC Name

(2S,3S,4S,5R)-4-{4-[3-(1-carboxyethyl)phenoxy]phenoxy}-3,5,6-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R)-4-{4-[3-(1-carboxyethyl)phenoxy]phenoxy}-3,5,6-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(C(O)=O)C1=CC(OC2=CC=C(O[C@@H]3[C@@H](O)C(O)O[C@@H]([C@H]3O)C(O)=O)C=C2)=CC=C1

InChI Identifier

InChI=1S/C21H22O10/c1-10(19(24)25)11-3-2-4-14(9-11)29-12-5-7-13(8-6-12)30-17-15(22)18(20(26)27)31-21(28)16(17)23/h2-10,15-18,21-23,28H,1H3,(H,24,25)(H,26,27)/t10?,15-,16+,17-,18-,21?/m0/s1

InChI Key

FPPVBAMKHUAIOP-OYQCQVHHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

Alternative Parents

Substituents

Diphenylether
Glucuronic acid or derivatives
Hexose monosaccharide
Diaryl ether
2-phenylpropanoic-acid
Phenoxy compound
Phenol ether
Alkyl aryl ether
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Hydroxy acid
Monosaccharide
Oxane
Pyran
Hemiacetal
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Ether
Carboxylic acid
Carboxylic acid derivative
Polyol
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Kidney (HMDB: HMDB0060772)
Liver (HMDB: HMDB0060772)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060772)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060772)

Cellular substructure

Cytoplasm (HMDB: HMDB0060772)

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	0.49 g/L	ALOGPS
logP	1.03	ALOGPS
logP	1.4	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	2.98	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.98 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	102.17 m³·mol⁻¹	ChemAxon
Polarizability	41.66 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]+	202.586	31661259
DarkChem	[M-H]-	197.459	31661259
DeepCCS	[M+H]+	196.826	30932474
DeepCCS	[M-H]-	194.515	30932474
DeepCCS	[M-2H]-	227.755	30932474
DeepCCS	[M+Na]+	203.0	30932474
AllCCS	[M+H]+	201.1	32859911
AllCCS	[M+H-H2O]+	198.9	32859911
AllCCS	[M+NH4]+	203.2	32859911
AllCCS	[M+Na]+	203.8	32859911
AllCCS	[M-H]-	194.9	32859911
AllCCS	[M+Na-2H]-	195.2	32859911
AllCCS	[M+HCOO]-	195.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4'-Hydroxyfenoprofen glucuronide	CC(C(O)=O)C1=CC(OC2=CC=C(O[C@@H]3[C@@H](O)C(O)O[C@@H]([C@H]3O)C(O)=O)C=C2)=CC=C1	5462.3	Standard polar	33892256
4'-Hydroxyfenoprofen glucuronide	CC(C(O)=O)C1=CC(OC2=CC=C(O[C@@H]3[C@@H](O)C(O)O[C@@H]([C@H]3O)C(O)=O)C=C2)=CC=C1	3367.5	Standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide	CC(C(O)=O)C1=CC(OC2=CC=C(O[C@@H]3[C@@H](O)C(O)O[C@@H]([C@H]3O)C(O)=O)C=C2)=CC=C1	3658.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4'-Hydroxyfenoprofen glucuronide,1TMS,isomer #1	CC(C(=O)O[Si](C)(C)C)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O)[C@@H](C(=O)O)OC(O)[C@@H]3O)C=C2)=C1	3534.1	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,1TMS,isomer #2	CC(C(=O)O)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O)[C@@H](C(=O)O)OC(O)[C@@H]3O[Si](C)(C)C)C=C2)=C1	3537.6	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,1TMS,isomer #3	CC(C(=O)O)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O)[C@@H](C(=O)O)OC(O[Si](C)(C)C)[C@@H]3O)C=C2)=C1	3529.9	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,1TMS,isomer #4	CC(C(=O)O)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O)OC(O)[C@@H]3O)C=C2)=C1	3538.9	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,1TMS,isomer #5	CC(C(=O)O)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C)OC(O)[C@@H]3O)C=C2)=C1	3558.0	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,2TMS,isomer #1	CC(C(=O)O[Si](C)(C)C)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O)OC(O)[C@@H]3O)C=C2)=C1	3454.3	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,2TMS,isomer #10	CC(C(=O)O)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)OC(O)[C@@H]3O)C=C2)=C1	3510.8	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,2TMS,isomer #2	CC(C(=O)O[Si](C)(C)C)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C)OC(O)[C@@H]3O)C=C2)=C1	3484.3	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,2TMS,isomer #3	CC(C(=O)O[Si](C)(C)C)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O)[C@@H](C(=O)O)OC(O[Si](C)(C)C)[C@@H]3O)C=C2)=C1	3464.1	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,2TMS,isomer #4	CC(C(=O)O[Si](C)(C)C)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O)[C@@H](C(=O)O)OC(O)[C@@H]3O[Si](C)(C)C)C=C2)=C1	3479.7	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,2TMS,isomer #5	CC(C(=O)O)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O)OC(O)[C@@H]3O[Si](C)(C)C)C=C2)=C1	3498.1	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,2TMS,isomer #6	CC(C(=O)O)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C)OC(O)[C@@H]3O[Si](C)(C)C)C=C2)=C1	3482.5	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,2TMS,isomer #7	CC(C(=O)O)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O)[C@@H](C(=O)O)OC(O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C)C=C2)=C1	3497.7	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,2TMS,isomer #8	CC(C(=O)O)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O)OC(O[Si](C)(C)C)[C@@H]3O)C=C2)=C1	3485.9	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,2TMS,isomer #9	CC(C(=O)O)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C)OC(O[Si](C)(C)C)[C@@H]3O)C=C2)=C1	3478.0	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,3TMS,isomer #1	CC(C(=O)O[Si](C)(C)C)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)OC(O)[C@@H]3O)C=C2)=C1	3460.3	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,3TMS,isomer #10	CC(C(=O)O)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)OC(O[Si](C)(C)C)[C@@H]3O)C=C2)=C1	3485.4	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,3TMS,isomer #2	CC(C(=O)O[Si](C)(C)C)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O)OC(O[Si](C)(C)C)[C@@H]3O)C=C2)=C1	3458.2	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,3TMS,isomer #3	CC(C(=O)O[Si](C)(C)C)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O)OC(O)[C@@H]3O[Si](C)(C)C)C=C2)=C1	3475.6	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,3TMS,isomer #4	CC(C(=O)O[Si](C)(C)C)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C)OC(O[Si](C)(C)C)[C@@H]3O)C=C2)=C1	3458.1	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,3TMS,isomer #5	CC(C(=O)O[Si](C)(C)C)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C)OC(O)[C@@H]3O[Si](C)(C)C)C=C2)=C1	3478.3	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,3TMS,isomer #6	CC(C(=O)O[Si](C)(C)C)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O)[C@@H](C(=O)O)OC(O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C)C=C2)=C1	3471.5	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,3TMS,isomer #7	CC(C(=O)O)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)OC(O)[C@@H]3O[Si](C)(C)C)C=C2)=C1	3499.5	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,3TMS,isomer #8	CC(C(=O)O)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O)OC(O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C)C=C2)=C1	3507.2	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,3TMS,isomer #9	CC(C(=O)O)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C)OC(O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C)C=C2)=C1	3480.9	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,4TMS,isomer #1	CC(C(=O)O[Si](C)(C)C)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)OC(O[Si](C)(C)C)[C@@H]3O)C=C2)=C1	3467.7	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,4TMS,isomer #2	CC(C(=O)O[Si](C)(C)C)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)OC(O)[C@@H]3O[Si](C)(C)C)C=C2)=C1	3482.9	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,4TMS,isomer #3	CC(C(=O)O[Si](C)(C)C)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O)OC(O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C)C=C2)=C1	3474.3	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,4TMS,isomer #4	CC(C(=O)O[Si](C)(C)C)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C)OC(O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C)C=C2)=C1	3482.2	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,4TMS,isomer #5	CC(C(=O)O)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)OC(O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C)C=C2)=C1	3495.2	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,5TMS,isomer #1	CC(C(=O)O[Si](C)(C)C)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)OC(O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C)C=C2)=C1	3470.1	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,1TBDMS,isomer #1	CC(C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O)[C@@H](C(=O)O)OC(O)[C@@H]3O)C=C2)=C1	3809.0	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,1TBDMS,isomer #2	CC(C(=O)O)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O)[C@@H](C(=O)O)OC(O)[C@@H]3O[Si](C)(C)C(C)(C)C)C=C2)=C1	3798.3	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,1TBDMS,isomer #3	CC(C(=O)O)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O)[C@@H](C(=O)O)OC(O[Si](C)(C)C(C)(C)C)[C@@H]3O)C=C2)=C1	3778.7	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,1TBDMS,isomer #4	CC(C(=O)O)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)OC(O)[C@@H]3O)C=C2)=C1	3791.4	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,1TBDMS,isomer #5	CC(C(=O)O)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)OC(O)[C@@H]3O)C=C2)=C1	3818.6	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,2TBDMS,isomer #1	CC(C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)OC(O)[C@@H]3O)C=C2)=C1	3962.0	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,2TBDMS,isomer #10	CC(C(=O)O)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)OC(O)[C@@H]3O)C=C2)=C1	3996.2	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,2TBDMS,isomer #2	CC(C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)OC(O)[C@@H]3O)C=C2)=C1	3996.9	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,2TBDMS,isomer #3	CC(C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O)[C@@H](C(=O)O)OC(O[Si](C)(C)C(C)(C)C)[C@@H]3O)C=C2)=C1	3981.4	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,2TBDMS,isomer #4	CC(C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O)[C@@H](C(=O)O)OC(O)[C@@H]3O[Si](C)(C)C(C)(C)C)C=C2)=C1	4000.6	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,2TBDMS,isomer #5	CC(C(=O)O)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)OC(O)[C@@H]3O[Si](C)(C)C(C)(C)C)C=C2)=C1	3964.9	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,2TBDMS,isomer #6	CC(C(=O)O)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)OC(O)[C@@H]3O[Si](C)(C)C(C)(C)C)C=C2)=C1	4002.5	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,2TBDMS,isomer #7	CC(C(=O)O)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O)[C@@H](C(=O)O)OC(O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C)C=C2)=C1	3967.8	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,2TBDMS,isomer #8	CC(C(=O)O)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)OC(O[Si](C)(C)C(C)(C)C)[C@@H]3O)C=C2)=C1	3949.9	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,2TBDMS,isomer #9	CC(C(=O)O)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)OC(O[Si](C)(C)C(C)(C)C)[C@@H]3O)C=C2)=C1	3980.5	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,3TBDMS,isomer #1	CC(C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)OC(O)[C@@H]3O)C=C2)=C1	4157.9	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,3TBDMS,isomer #10	CC(C(=O)O)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)OC(O[Si](C)(C)C(C)(C)C)[C@@H]3O)C=C2)=C1	4138.2	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,3TBDMS,isomer #2	CC(C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)OC(O[Si](C)(C)C(C)(C)C)[C@@H]3O)C=C2)=C1	4121.6	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,3TBDMS,isomer #3	CC(C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)OC(O)[C@@H]3O[Si](C)(C)C(C)(C)C)C=C2)=C1	4139.2	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,3TBDMS,isomer #4	CC(C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)OC(O[Si](C)(C)C(C)(C)C)[C@@H]3O)C=C2)=C1	4153.8	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,3TBDMS,isomer #5	CC(C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)OC(O)[C@@H]3O[Si](C)(C)C(C)(C)C)C=C2)=C1	4186.1	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,3TBDMS,isomer #6	CC(C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O)[C@@H](C(=O)O)OC(O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C)C=C2)=C1	4142.2	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,3TBDMS,isomer #7	CC(C(=O)O)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)OC(O)[C@@H]3O[Si](C)(C)C(C)(C)C)C=C2)=C1	4160.1	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,3TBDMS,isomer #8	CC(C(=O)O)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)OC(O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C)C=C2)=C1	4124.0	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,3TBDMS,isomer #9	CC(C(=O)O)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)OC(O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C)C=C2)=C1	4143.9	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,4TBDMS,isomer #1	CC(C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)OC(O[Si](C)(C)C(C)(C)C)[C@@H]3O)C=C2)=C1	4247.6	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,4TBDMS,isomer #2	CC(C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)OC(O)[C@@H]3O[Si](C)(C)C(C)(C)C)C=C2)=C1	4277.9	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,4TBDMS,isomer #3	CC(C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)OC(O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C)C=C2)=C1	4251.9	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,4TBDMS,isomer #4	CC(C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)OC(O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C)C=C2)=C1	4267.6	Semi standard non polar	33892256
4'-Hydroxyfenoprofen glucuronide,4TBDMS,isomer #5	CC(C(=O)O)C1=CC=CC(OC2=CC=C(O[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)OC(O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C)C=C2)=C1	4241.3	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 - 4'-Hydroxyfenoprofen glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0909-4119100000-ba2bce46b382c64213c5	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyfenoprofen glucuronide GC-MS (3 TMS) - 70eV, Positive	splash10-01q0-3140097000-dc911469b73dfb893c87	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyfenoprofen glucuronide GC-MS (TBDMS_3_7) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyfenoprofen glucuronide GC-MS (TBDMS_4_5) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyfenoprofen glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyfenoprofen glucuronide GC-MS ("4'-Hydroxyfenoprofen glucuronide,3TBDMS,#7" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - 4'-Hydroxyfenoprofen glucuronide 10V, Positive-QTOF	splash10-014r-0005900000-330ffae6410df13034d7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxyfenoprofen glucuronide 20V, Positive-QTOF	splash10-014s-1129300000-8389f1a889dedbf07951	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxyfenoprofen glucuronide 40V, Positive-QTOF	splash10-0pba-1973000000-d93b2b3c0998b3c477a4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxyfenoprofen glucuronide 10V, Negative-QTOF	splash10-001r-0009500000-148a3e80c4d36996d158	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxyfenoprofen glucuronide 20V, Negative-QTOF	splash10-060c-3049200000-20ca038eb63bcad5fc88	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxyfenoprofen glucuronide 40V, Negative-QTOF	splash10-0a4i-3690000000-cdcc397024e5596fe3fb	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxyfenoprofen glucuronide 10V, Positive-QTOF	splash10-00kr-0009500000-c0fe85ca7532696fa237	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxyfenoprofen glucuronide 20V, Positive-QTOF	splash10-0006-0095200000-9ba82a9bb37d749bd792	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxyfenoprofen glucuronide 40V, Positive-QTOF	splash10-05n1-0942000000-6dbf7e2ca3ff9db1f945	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxyfenoprofen glucuronide 10V, Negative-QTOF	splash10-001r-0019600000-2419e1586a8893cfaec1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxyfenoprofen glucuronide 20V, Negative-QTOF	splash10-05bf-5529000000-1d602392914a15dfb790	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxyfenoprofen glucuronide 40V, Negative-QTOF	splash10-08fr-7592000000-0f6c4a25b34938555423	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

131769945

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 4'-Hydroxyfenoprofen glucuronide (HMDB0060772)

MOL for HMDB0060772 (4'-Hydroxyfenoprofen glucuronide)

3D MOL for HMDB0060772 (4'-Hydroxyfenoprofen glucuronide)

3D SDF for HMDB0060772 (4'-Hydroxyfenoprofen glucuronide)

3D-SDF for HMDB0060772 (4'-Hydroxyfenoprofen glucuronide)

PDB for HMDB0060772 (4'-Hydroxyfenoprofen glucuronide)

3D PDB for HMDB0060772 (4'-Hydroxyfenoprofen glucuronide)

SMILES for HMDB0060772 (4'-Hydroxyfenoprofen glucuronide)

INCHI for HMDB0060772 (4'-Hydroxyfenoprofen glucuronide)

Structure for HMDB0060772 (4'-Hydroxyfenoprofen glucuronide)

3D Structure for HMDB0060772 (4'-Hydroxyfenoprofen glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra