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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:07:01 UTC

Update Date

2021-09-14 15:39:03 UTC

HMDB ID

HMDB0060915

Secondary Accession Numbers

HMDB60915

Metabolite Identification

Common Name

Diclofenac acyl glucuronide

Description

Diclofenac acyl glucuronide is a metabolite of diclofenac. Diclofenac is a non-steroidal anti-inflammatory drug (NSAID) taken to reduce inflammation and as an analgesic reducing pain in certain conditions. The name is derived from its chemical name: 2-(2,6-dichloranilino) phenylacetic acid. In the United Kingdom, India, Brazil and the United States, it may be supplied as either the sodium or potassium salt, in China most often as the sodium salt, while in some other countries only as the potassium salt. (Wikipedia)

Structure

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

  Mrv0541 07091309062D          

 31 33  0  0  0  0            999 V2000
    2.8579    3.3000    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
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    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
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  9  4  2  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  2  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  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  6  0  0  0
 20 17  1  0  0  0  0
 21 10  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 23 14  1  0  0  0  0
 24 13  2  0  0  0  0
 15 25  1  6  0  0  0
 16 26  1  1  0  0  0
 17 27  1  1  0  0  0
 28 19  2  0  0  0  0
 29 19  1  0  0  0  0
 30 13  1  0  0  0  0
 20 30  1  6  0  0  0
 31 18  1  0  0  0  0
 31 20  1  0  0  0  0
M  END

HMDB0060915
     RDKit          3D
Diclofenac acyl glucuronide
 50 52  0  0  0  0  0  0  0  0999 V2000
   -0.3888   -1.3303   -0.6505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4297   -0.3199   -1.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6104   -0.1333   -2.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583   -1.2615   -2.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4782   -2.2687   -3.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3473   -3.3584   -3.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2950   -3.4145   -2.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3818   -2.4164   -1.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5160   -1.3170   -1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5941   -0.2910   -0.4090 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699   -0.3123    0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770    0.2748    0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1018    1.0093   -1.1419 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7154    0.2623    1.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -0.3345    2.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2022   -0.9140    2.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2319   -0.9144    1.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6784   -1.6586    2.1276 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729    0.5624   -1.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4335    0.3273   -0.1780 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6495    0.1822   -0.7732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5696    1.1628   -0.6109 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1773    2.3099   -1.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1603    2.3034   -2.2212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9600    3.4559   -1.5087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7712    1.6825    0.7635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0186    1.2828    1.2478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6970    1.1595    1.6937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7054    1.7760    2.9146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3896    1.3674    0.9141 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3593    1.0681    1.8028 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588   -0.1551   -3.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0783    0.8591   -2.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7163   -2.1807   -4.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2270   -4.1191   -4.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9660   -4.2499   -2.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1209   -2.4513   -0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9274    0.5084   -0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6748    0.7272    1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2100   -0.3123    3.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9949   -1.3716    3.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607   -0.6269    0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5402    0.7996   -1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4963    4.3074   -1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7126    2.7890    0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7037    1.7300    0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8617    0.0571    1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0199    1.1996    3.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2837    2.3843    0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.1634    2.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
  9  4  1  0
 17 11  1  0
 30 20  1  0
  3 32  1  0
  3 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
 10 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 20 42  1  1
 22 43  1  6
 25 44  1  0
 26 45  1  6
 27 46  1  0
 28 47  1  1
 29 48  1  0
 30 49  1  6
 31 50  1  0
M  END

  Mrv0541 07091309062D          

 31 33  0  0  0  0            999 V2000
    2.8579    3.3000    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
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    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
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  9  4  2  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  2  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  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  6  0  0  0
 20 17  1  0  0  0  0
 21 10  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 23 14  1  0  0  0  0
 24 13  2  0  0  0  0
 15 25  1  6  0  0  0
 16 26  1  1  0  0  0
 17 27  1  1  0  0  0
 28 19  2  0  0  0  0
 29 19  1  0  0  0  0
 30 13  1  0  0  0  0
 20 30  1  6  0  0  0
 31 18  1  0  0  0  0
 31 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060915

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@@H]1[C@@H](O)[C@H](OC(=O)CC2=CC=CC=C2NC2=C(Cl)C=CC=C2Cl)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H19Cl2NO8/c21-10-5-3-6-11(22)14(10)23-12-7-2-1-4-9(12)8-13(24)30-20-17(27)15(25)16(26)18(31-20)19(28)29/h1-7,15-18,20,23,25-27H,8H2,(H,28,29)/t15-,16-,17+,18-,20+/m0/s1

> <INCHI_KEY>
JXIKYYSIYCILNG-HBWRTXEVSA-N

> <FORMULA>
C20H19Cl2NO8

> <MOLECULAR_WEIGHT>
472.273

> <EXACT_MASS>
471.048772003

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
43.39297222586043

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-[(2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
2.311215678

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.212686043624066

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.234132089207179

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0743431977700575

> <JCHEM_POLAR_SURFACE_AREA>
145.55

> <JCHEM_REFRACTIVITY>
107.75999999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diclofenac acyl glucuronide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060915
     RDKit          3D
Diclofenac acyl glucuronide
 50 52  0  0  0  0  0  0  0  0999 V2000
   -0.3888   -1.3303   -0.6505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4297   -0.3199   -1.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6104   -0.1333   -2.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583   -1.2615   -2.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4782   -2.2687   -3.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3473   -3.3584   -3.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2950   -3.4145   -2.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3818   -2.4164   -1.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5160   -1.3170   -1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5941   -0.2910   -0.4090 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699   -0.3123    0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770    0.2748    0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1018    1.0093   -1.1419 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7154    0.2623    1.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -0.3345    2.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2022   -0.9140    2.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2319   -0.9144    1.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6784   -1.6586    2.1276 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729    0.5624   -1.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4335    0.3273   -0.1780 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6495    0.1822   -0.7732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5696    1.1628   -0.6109 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1773    2.3099   -1.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1603    2.3034   -2.2212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9600    3.4559   -1.5087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7712    1.6825    0.7635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0186    1.2828    1.2478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6970    1.1595    1.6937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7054    1.7760    2.9146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3896    1.3674    0.9141 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3593    1.0681    1.8028 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588   -0.1551   -3.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0783    0.8591   -2.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7163   -2.1807   -4.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2270   -4.1191   -4.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9660   -4.2499   -2.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1209   -2.4513   -0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9274    0.5084   -0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6748    0.7272    1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2100   -0.3123    3.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9949   -1.3716    3.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607   -0.6269    0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5402    0.7996   -1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4963    4.3074   -1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7126    2.7890    0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7037    1.7300    0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8617    0.0571    1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0199    1.1996    3.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2837    2.3843    0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.1634    2.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
  9  4  1  0
 17 11  1  0
 30 20  1  0
  3 32  1  0
  3 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
 10 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 20 42  1  1
 22 43  1  6
 25 44  1  0
 26 45  1  6
 27 46  1  0
 28 47  1  1
 29 48  1  0
 30 49  1  6
 31 50  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       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   21 Cl   UNK     0       5.335  13.860   0.000  0.00  0.00          Cl+0
HETATM   22 Cl   UNK     0       8.002   9.240   0.000  0.00  0.00          Cl+0
HETATM   23  N   UNK     0       5.335  10.780   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -5.335   9.240   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.667  10.780   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000   9.240   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    7                                                       
CONECT    3    5    6                                                       
CONECT    4    1    9                                                       
CONECT    5    3   10                                                       
CONECT    6    3   11                                                       
CONECT    7    2   12                                                       
CONECT    8    9   13                                                       
CONECT    9    4    8   12                                                  
CONECT   10    5   14   21                                                  
CONECT   11    6   14   22                                                  
CONECT   12    7    9   23                                                  
CONECT   13    8   24   30                                                  
CONECT   14   10   11   23                                                  
CONECT   15   16   17   25                                                  
CONECT   16   15   18   26                                                  
CONECT   17   15   20   27                                                  
CONECT   18   16   19   31                                                  
CONECT   19   18   28   29                                                  
CONECT   20   17   30   31                                                  
CONECT   21   10                                                            
CONECT   22   11                                                            
CONECT   23   12   14                                                       
CONECT   24   13                                                            
CONECT   25   15                                                            
CONECT   26   16                                                            
CONECT   27   17                                                            
CONECT   28   19                                                            
CONECT   29   19                                                            
CONECT   30   13   20                                                       
CONECT   31   18   20                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0060915
HETATM    1  O1  UNL     1      -0.389  -1.330  -0.651  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.430  -0.320  -1.400  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.610  -0.133  -2.443  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.558  -1.262  -2.364  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.478  -2.269  -3.303  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.347  -3.358  -3.271  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.295  -3.415  -2.281  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.382  -2.416  -1.343  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.516  -1.317  -1.363  1.00  0.00           C  
HETATM   10  N1  UNL     1       2.594  -0.291  -0.409  1.00  0.00           N  
HETATM   11  C9  UNL     1       3.570  -0.312   0.650  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.777   0.275   0.400  1.00  0.00           C  
HETATM   13 CL1  UNL     1       5.102   1.009  -1.142  1.00  0.00          CL  
HETATM   14  C11 UNL     1       5.715   0.262   1.405  1.00  0.00           C  
HETATM   15  C12 UNL     1       5.427  -0.334   2.632  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.202  -0.914   2.844  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.232  -0.914   1.839  1.00  0.00           C  
HETATM   18 CL2  UNL     1       1.678  -1.659   2.128  1.00  0.00          CL  
HETATM   19  O2  UNL     1      -1.473   0.562  -1.185  1.00  0.00           O  
HETATM   20  C15 UNL     1      -2.433   0.327  -0.178  1.00  0.00           C  
HETATM   21  O3  UNL     1      -3.649   0.182  -0.773  1.00  0.00           O  
HETATM   22  C16 UNL     1      -4.570   1.163  -0.611  1.00  0.00           C  
HETATM   23  C17 UNL     1      -4.177   2.310  -1.486  1.00  0.00           C  
HETATM   24  O4  UNL     1      -3.160   2.303  -2.221  1.00  0.00           O  
HETATM   25  O5  UNL     1      -4.960   3.456  -1.509  1.00  0.00           O  
HETATM   26  C18 UNL     1      -4.771   1.682   0.764  1.00  0.00           C  
HETATM   27  O6  UNL     1      -6.019   1.283   1.248  1.00  0.00           O  
HETATM   28  C19 UNL     1      -3.697   1.159   1.694  1.00  0.00           C  
HETATM   29  O7  UNL     1      -3.705   1.776   2.915  1.00  0.00           O  
HETATM   30  C20 UNL     1      -2.390   1.367   0.914  1.00  0.00           C  
HETATM   31  O8  UNL     1      -1.359   1.068   1.803  1.00  0.00           O  
HETATM   32  H1  UNL     1       0.059  -0.155  -3.422  1.00  0.00           H  
HETATM   33  H2  UNL     1       1.078   0.859  -2.284  1.00  0.00           H  
HETATM   34  H3  UNL     1       0.716  -2.181  -4.063  1.00  0.00           H  
HETATM   35  H4  UNL     1       2.227  -4.119  -4.045  1.00  0.00           H  
HETATM   36  H5  UNL     1       3.966  -4.250  -2.251  1.00  0.00           H  
HETATM   37  H6  UNL     1       4.121  -2.451  -0.564  1.00  0.00           H  
HETATM   38  H7  UNL     1       1.927   0.508  -0.469  1.00  0.00           H  
HETATM   39  H8  UNL     1       6.675   0.727   1.211  1.00  0.00           H  
HETATM   40  H9  UNL     1       6.210  -0.312   3.389  1.00  0.00           H  
HETATM   41  H10 UNL     1       3.995  -1.372   3.799  1.00  0.00           H  
HETATM   42  H11 UNL     1      -2.161  -0.627   0.316  1.00  0.00           H  
HETATM   43  H12 UNL     1      -5.540   0.800  -1.007  1.00  0.00           H  
HETATM   44  H13 UNL     1      -4.496   4.307  -1.187  1.00  0.00           H  
HETATM   45  H14 UNL     1      -4.713   2.789   0.793  1.00  0.00           H  
HETATM   46  H15 UNL     1      -6.704   1.730   0.681  1.00  0.00           H  
HETATM   47  H16 UNL     1      -3.862   0.057   1.756  1.00  0.00           H  
HETATM   48  H17 UNL     1      -4.020   1.200   3.653  1.00  0.00           H  
HETATM   49  H18 UNL     1      -2.284   2.384   0.541  1.00  0.00           H  
HETATM   50  H19 UNL     1      -1.497   0.163   2.176  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   19
CONECT    3    4   32   33
CONECT    4    5    5    9
CONECT    5    6   34
CONECT    6    7    7   35
CONECT    7    8   36
CONECT    8    9    9   37
CONECT    9   10
CONECT   10   11   38
CONECT   11   12   12   17
CONECT   12   13   14
CONECT   14   15   15   39
CONECT   15   16   40
CONECT   16   17   17   41
CONECT   17   18
CONECT   19   20
CONECT   20   21   30   42
CONECT   21   22
CONECT   22   23   26   43
CONECT   23   24   24   25
CONECT   25   44
CONECT   26   27   28   45
CONECT   27   46
CONECT   28   29   30   47
CONECT   29   48
CONECT   30   31   49
CONECT   31   50
END

HMDB0060915
     RDKit          3D
Diclofenac acyl glucuronide
 50 52  0  0  0  0  0  0  0  0999 V2000
   -0.3888   -1.3303   -0.6505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4297   -0.3199   -1.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6104   -0.1333   -2.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583   -1.2615   -2.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4782   -2.2687   -3.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3473   -3.3584   -3.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2950   -3.4145   -2.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3818   -2.4164   -1.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5160   -1.3170   -1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5941   -0.2910   -0.4090 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699   -0.3123    0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770    0.2748    0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1018    1.0093   -1.1419 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7154    0.2623    1.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -0.3345    2.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2022   -0.9140    2.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2319   -0.9144    1.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6784   -1.6586    2.1276 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729    0.5624   -1.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4335    0.3273   -0.1780 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6495    0.1822   -0.7732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5696    1.1628   -0.6109 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1773    2.3099   -1.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1603    2.3034   -2.2212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9600    3.4559   -1.5087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7712    1.6825    0.7635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0186    1.2828    1.2478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6970    1.1595    1.6937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7054    1.7760    2.9146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3896    1.3674    0.9141 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3593    1.0681    1.8028 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588   -0.1551   -3.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0783    0.8591   -2.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7163   -2.1807   -4.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2270   -4.1191   -4.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9660   -4.2499   -2.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1209   -2.4513   -0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9274    0.5084   -0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6748    0.7272    1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2100   -0.3123    3.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9949   -1.3716    3.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607   -0.6269    0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5402    0.7996   -1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4963    4.3074   -1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7126    2.7890    0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7037    1.7300    0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8617    0.0571    1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0199    1.1996    3.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2837    2.3843    0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.1634    2.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
  9  4  1  0
 17 11  1  0
 30 20  1  0
  3 32  1  0
  3 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
 10 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 20 42  1  1
 22 43  1  6
 25 44  1  0
 26 45  1  6
 27 46  1  0
 28 47  1  1
 29 48  1  0
 30 49  1  6
 31 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Diclofenac glucuronide	ChEBI
Diclofenac O-glucuronide	ChEBI
Diclofenac b-D-glucosiduronate	HMDB
Diclofenac b-D-glucosiduronic acid	HMDB
Diclofenac beta-D-glucosiduronate	HMDB
Diclofenac β-D-glucosiduronate	HMDB
Diclofenac β-D-glucosiduronic acid	HMDB
1-O-(2-((2',6'-Dichlorophenyl)amino)phenylacetyl)glucopyranuronic acid	HMDB
D-1-O-g CPD	HMDB
Diclofenac 1-O-acyl glucuronide	HMDB
Diclofenac acyl glucuronide	ChEBI

Chemical Formula

C₂₀H₁₉Cl₂NO₈

Average Molecular Weight

472.273

Monoisotopic Molecular Weight

471.048772003

IUPAC Name

(2S,3S,4S,5R,6S)-6-[(2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

diclofenac acyl glucuronide

CAS Registry Number

Not Available

SMILES

O[C@@H]1[C@@H](O)[C@H](OC(=O)CC2=CC=CC=C2NC2=C(Cl)C=CC=C2Cl)O[C@@H]([C@H]1O)C(O)=O

InChI Identifier

InChI=1S/C20H19Cl2NO8/c21-10-5-3-6-11(22)14(10)23-12-7-2-1-4-9(12)8-13(24)30-20-17(27)15(25)16(26)18(31-20)19(28)29/h1-7,15-18,20,23,25-27H,8H2,(H,28,29)/t15-,16-,17+,18-,20+/m0/s1

InChI Key

JXIKYYSIYCILNG-HBWRTXEVSA-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

O-glucuronide
1-o-glucuronide
Hexose monosaccharide
Aniline or substituted anilines
1,3-dichlorobenzene
Beta-hydroxy acid
Chlorobenzene
Halobenzene
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Pyran
Hydroxy acid
Oxane
Monosaccharide
Aryl halide
Aryl chloride
Amino acid or derivatives
Amino acid
Carboxylic acid ester
Secondary alcohol
Acetal
Secondary amine
Organoheterocyclic compound
Oxacycle
Polyol
Carboxylic acid
Carboxylic acid derivative
Organohalogen compound
Amine
Carbonyl group
Alcohol
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organochloride
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

monocarboxylic acid (CHEBI:59609 )
secondary amino compound (CHEBI:59609 )
dichlorobenzene (CHEBI:59609 )
beta-D-glucosiduronic acid (CHEBI:59609 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060915)

Organ

Kidney (HMDB: HMDB0060915)
Liver (HMDB: HMDB0060915)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060915)

Cellular substructure

Cytoplasm (HMDB: HMDB0060915)
Membrane (HMDB: HMDB0060915)

Source

Endogenous

Endogenous (HMDB: HMDB0060915)

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	0.36 g/L	ALOGPS
logP	2.87	ALOGPS
logP	2.31	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.23	ChemAxon
pKa (Strongest Basic)	-2.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.55 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	107.76 m³·mol⁻¹	ChemAxon
Polarizability	43.39 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]+	191.127	30932474
DeepCCS	[M-H]-	188.732	30932474
DeepCCS	[M-2H]-	221.617	30932474
DeepCCS	[M+Na]+	197.04	30932474
AllCCS	[M+H]+	201.5	32859911
AllCCS	[M+H-H2O]+	199.4	32859911
AllCCS	[M+NH4]+	203.4	32859911
AllCCS	[M+Na]+	203.9	32859911
AllCCS	[M-H]-	196.9	32859911
AllCCS	[M+Na-2H]-	197.2	32859911
AllCCS	[M+HCOO]-	197.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diclofenac acyl glucuronide	O[C@@H]1[C@@H](O)[C@H](OC(=O)CC2=CC=CC=C2NC2=C(Cl)C=CC=C2Cl)O[C@@H]([C@H]1O)C(O)=O	5781.1	Standard polar	33892256
Diclofenac acyl glucuronide	O[C@@H]1[C@@H](O)[C@H](OC(=O)CC2=CC=CC=C2NC2=C(Cl)C=CC=C2Cl)O[C@@H]([C@H]1O)C(O)=O	3428.3	Standard non polar	33892256
Diclofenac acyl glucuronide	O[C@@H]1[C@@H](O)[C@H](OC(=O)CC2=CC=CC=C2NC2=C(Cl)C=CC=C2Cl)O[C@@H]([C@H]1O)C(O)=O	3834.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Diclofenac acyl glucuronide,1TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC(=O)CC2=CC=CC=C2NC2=C(Cl)C=CC=C2Cl)O[C@H](C(=O)O)[C@H]1O	3554.6	Semi standard non polar	33892256
Diclofenac acyl glucuronide,1TMS,isomer #2	C[Si](C)(C)O[C@H]1[C@H](OC(=O)CC2=CC=CC=C2NC2=C(Cl)C=CC=C2Cl)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	3582.4	Semi standard non polar	33892256
Diclofenac acyl glucuronide,1TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)CC2=CC=CC=C2NC2=C(Cl)C=CC=C2Cl)[C@H](O)[C@H]1O	3585.8	Semi standard non polar	33892256
Diclofenac acyl glucuronide,1TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CC2=CC=CC=C2NC2=C(Cl)C=CC=C2Cl)[C@H](O)[C@@H](O)[C@@H]1O	3571.9	Semi standard non polar	33892256
Diclofenac acyl glucuronide,1TMS,isomer #5	C[Si](C)(C)N(C1=CC=CC=C1CC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C1=C(Cl)C=CC=C1Cl	3490.6	Semi standard non polar	33892256
Diclofenac acyl glucuronide,2TMS,isomer #1	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC(=O)CC2=CC=CC=C2NC2=C(Cl)C=CC=C2Cl)[C@@H]1O[Si](C)(C)C	3552.9	Semi standard non polar	33892256
Diclofenac acyl glucuronide,2TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CC2=CC=CC=C2N(C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	3414.2	Semi standard non polar	33892256
Diclofenac acyl glucuronide,2TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CC2=CC=CC=C2NC2=C(Cl)C=CC=C2Cl)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3537.7	Semi standard non polar	33892256
Diclofenac acyl glucuronide,2TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)CC2=CC=CC=C2NC2=C(Cl)C=CC=C2Cl)[C@H](O)[C@H]1O[Si](C)(C)C	3560.4	Semi standard non polar	33892256
Diclofenac acyl glucuronide,2TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC(=O)CC2=CC=CC=C2N(C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C)O[C@H](C(=O)O)[C@H]1O	3468.3	Semi standard non polar	33892256
Diclofenac acyl glucuronide,2TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CC2=CC=CC=C2NC2=C(Cl)C=CC=C2Cl)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3569.6	Semi standard non polar	33892256
Diclofenac acyl glucuronide,2TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)CC2=CC=CC=C2NC2=C(Cl)C=CC=C2Cl)[C@H](O[Si](C)(C)C)[C@H]1O	3575.5	Semi standard non polar	33892256
Diclofenac acyl glucuronide,2TMS,isomer #7	C[Si](C)(C)O[C@H]1[C@H](OC(=O)CC2=CC=CC=C2N(C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	3473.6	Semi standard non polar	33892256
Diclofenac acyl glucuronide,2TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CC2=CC=CC=C2NC2=C(Cl)C=CC=C2Cl)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3571.9	Semi standard non polar	33892256
Diclofenac acyl glucuronide,2TMS,isomer #9	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)CC2=CC=CC=C2N(C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C)[C@H](O)[C@H]1O	3477.1	Semi standard non polar	33892256
Diclofenac acyl glucuronide,3TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC(=O)CC2=CC=CC=C2NC2=C(Cl)C=CC=C2Cl)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	3571.1	Semi standard non polar	33892256
Diclofenac acyl glucuronide,3TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CC2=CC=CC=C2N(C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3469.6	Semi standard non polar	33892256
Diclofenac acyl glucuronide,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CC2=CC=CC=C2NC2=C(Cl)C=CC=C2Cl)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3559.0	Semi standard non polar	33892256
Diclofenac acyl glucuronide,3TMS,isomer #3	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC(=O)CC2=CC=CC=C2N(C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3478.3	Semi standard non polar	33892256
Diclofenac acyl glucuronide,3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CC2=CC=CC=C2NC2=C(Cl)C=CC=C2Cl)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3564.4	Semi standard non polar	33892256
Diclofenac acyl glucuronide,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CC2=CC=CC=C2N(C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3451.3	Semi standard non polar	33892256
Diclofenac acyl glucuronide,3TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)CC2=CC=CC=C2N(C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3485.2	Semi standard non polar	33892256
Diclofenac acyl glucuronide,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CC2=CC=CC=C2NC2=C(Cl)C=CC=C2Cl)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3584.0	Semi standard non polar	33892256
Diclofenac acyl glucuronide,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CC2=CC=CC=C2N(C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3460.1	Semi standard non polar	33892256
Diclofenac acyl glucuronide,3TMS,isomer #9	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)CC2=CC=CC=C2N(C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3491.5	Semi standard non polar	33892256
Diclofenac acyl glucuronide,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CC2=CC=CC=C2NC2=C(Cl)C=CC=C2Cl)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3587.8	Semi standard non polar	33892256
Diclofenac acyl glucuronide,4TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC(=O)CC2=CC=CC=C2N(C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	3509.0	Semi standard non polar	33892256
Diclofenac acyl glucuronide,4TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CC2=CC=CC=C2N(C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3482.6	Semi standard non polar	33892256
Diclofenac acyl glucuronide,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CC2=CC=CC=C2N(C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3488.4	Semi standard non polar	33892256
Diclofenac acyl glucuronide,4TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CC2=CC=CC=C2N(C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3510.0	Semi standard non polar	33892256
Diclofenac acyl glucuronide,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CC2=CC=CC=C2N(C2=C(Cl)C=CC=C2Cl)[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	3524.7	Semi standard non polar	33892256
Diclofenac acyl glucuronide,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CC2=CC=CC=C2N(C2=C(Cl)C=CC=C2Cl)[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	3179.9	Standard non polar	33892256
Diclofenac acyl glucuronide,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CC2=CC=CC=C2N(C2=C(Cl)C=CC=C2Cl)[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	3826.1	Standard polar	33892256
Diclofenac acyl glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC(=O)CC2=CC=CC=C2NC2=C(Cl)C=CC=C2Cl)O[C@H](C(=O)O)[C@H]1O	3790.3	Semi standard non polar	33892256
Diclofenac acyl glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC(=O)CC2=CC=CC=C2NC2=C(Cl)C=CC=C2Cl)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	3820.1	Semi standard non polar	33892256
Diclofenac acyl glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)CC2=CC=CC=C2NC2=C(Cl)C=CC=C2Cl)[C@H](O)[C@H]1O	3808.7	Semi standard non polar	33892256
Diclofenac acyl glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CC2=CC=CC=C2NC2=C(Cl)C=CC=C2Cl)[C@H](O)[C@@H](O)[C@@H]1O	3819.2	Semi standard non polar	33892256
Diclofenac acyl glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1CC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C1=C(Cl)C=CC=C1Cl	3693.5	Semi standard non polar	33892256
Diclofenac acyl glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC(=O)CC2=CC=CC=C2NC2=C(Cl)C=CC=C2Cl)[C@@H]1O[Si](C)(C)C(C)(C)C	3954.7	Semi standard non polar	33892256
Diclofenac acyl glucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CC2=CC=CC=C2N(C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	3844.8	Semi standard non polar	33892256
Diclofenac acyl glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CC2=CC=CC=C2NC2=C(Cl)C=CC=C2Cl)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3953.3	Semi standard non polar	33892256
Diclofenac acyl glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)CC2=CC=CC=C2NC2=C(Cl)C=CC=C2Cl)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3956.6	Semi standard non polar	33892256
Diclofenac acyl glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC(=O)CC2=CC=CC=C2N(C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C(C)(C)C)O[C@H](C(=O)O)[C@H]1O	3850.2	Semi standard non polar	33892256
Diclofenac acyl glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CC2=CC=CC=C2NC2=C(Cl)C=CC=C2Cl)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3996.3	Semi standard non polar	33892256
Diclofenac acyl glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)CC2=CC=CC=C2NC2=C(Cl)C=CC=C2Cl)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3981.7	Semi standard non polar	33892256
Diclofenac acyl glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC(=O)CC2=CC=CC=C2N(C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C(C)(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	3862.5	Semi standard non polar	33892256
Diclofenac acyl glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CC2=CC=CC=C2NC2=C(Cl)C=CC=C2Cl)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3987.9	Semi standard non polar	33892256
Diclofenac acyl glucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)CC2=CC=CC=C2N(C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3857.5	Semi standard non polar	33892256
Diclofenac acyl glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)CC2=CC=CC=C2NC2=C(Cl)C=CC=C2Cl)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C	4121.7	Semi standard non polar	33892256
Diclofenac acyl glucuronide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CC2=CC=CC=C2N(C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4037.2	Semi standard non polar	33892256
Diclofenac acyl glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CC2=CC=CC=C2NC2=C(Cl)C=CC=C2Cl)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4122.6	Semi standard non polar	33892256
Diclofenac acyl glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC(=O)CC2=CC=CC=C2N(C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4017.9	Semi standard non polar	33892256
Diclofenac acyl glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CC2=CC=CC=C2NC2=C(Cl)C=CC=C2Cl)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4118.2	Semi standard non polar	33892256
Diclofenac acyl glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CC2=CC=CC=C2N(C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4016.4	Semi standard non polar	33892256
Diclofenac acyl glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)CC2=CC=CC=C2N(C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4022.8	Semi standard non polar	33892256
Diclofenac acyl glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CC2=CC=CC=C2NC2=C(Cl)C=CC=C2Cl)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4149.0	Semi standard non polar	33892256
Diclofenac acyl glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CC2=CC=CC=C2N(C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4039.3	Semi standard non polar	33892256
Diclofenac acyl glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)CC2=CC=CC=C2N(C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4025.9	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 - Diclofenac acyl glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-6290100000-11854529ec38c657d635	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diclofenac acyl glucuronide GC-MS (3 TMS) - 70eV, Positive	splash10-0udi-1090000000-91e19184ba80bfa444c3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diclofenac acyl 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 - Diclofenac acyl glucuronide 10V, Positive-QTOF	splash10-0fba-0390400000-d3adfc41891a42479977	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diclofenac acyl glucuronide 20V, Positive-QTOF	splash10-0fba-0390000000-e432d1f60b17333d90a5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diclofenac acyl glucuronide 40V, Positive-QTOF	splash10-0ufs-3590000000-d9155687eed169128d83	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diclofenac acyl glucuronide 10V, Negative-QTOF	splash10-004i-0190300000-2b9383e1b547fd3172d2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diclofenac acyl glucuronide 20V, Negative-QTOF	splash10-002f-2590100000-73a47a825b490b4a35c2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diclofenac acyl glucuronide 40V, Negative-QTOF	splash10-002f-6490000000-0bce10ee218cee4b866e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diclofenac acyl glucuronide 10V, Positive-QTOF	splash10-0fmj-0190600000-2b692f9ed8217b5b6ad0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diclofenac acyl glucuronide 20V, Positive-QTOF	splash10-0ufr-0596800000-08023c2897221c5ea5ab	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diclofenac acyl glucuronide 40V, Positive-QTOF	splash10-0w29-2391000000-51cd42dc0a75458f54e6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diclofenac acyl glucuronide 10V, Negative-QTOF	splash10-0uk9-0070900000-2766e138e1afa35e575e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diclofenac acyl glucuronide 20V, Negative-QTOF	splash10-0fiu-4291300000-4bd948082bffc466d7b3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diclofenac acyl glucuronide 40V, Negative-QTOF	splash10-001i-9180000000-9ebe8ce7fc28eddfd146	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

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

16084218

PDB ID

Not Available

ChEBI ID

59609

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

Kenny JR, Maggs JL, Meng X, Sinnott D, Clarke SE, Park BK, Stachulski AV: Syntheses and characterization of the acyl glucuronide and hydroxy metabolites of diclofenac. J Med Chem. 2004 May 20;47(11):2816-25. [PubMed:15139759 ]
Scialis RJ, Manautou JE: Elucidation of the Mechanisms through Which the Reactive Metabolite Diclofenac Acyl Glucuronide Can Mediate Toxicity. J Pharmacol Exp Ther. 2016 Apr;357(1):167-76. doi: 10.1124/jpet.115.230755. Epub 2016 Feb 11. [PubMed:26869668 ]

Showing metabocard for Diclofenac acyl glucuronide (HMDB0060915)

MOL for HMDB0060915 (Diclofenac acyl glucuronide)

3D MOL for HMDB0060915 (Diclofenac acyl glucuronide)

3D SDF for HMDB0060915 (Diclofenac acyl glucuronide)

3D-SDF for HMDB0060915 (Diclofenac acyl glucuronide)

PDB for HMDB0060915 (Diclofenac acyl glucuronide)

3D PDB for HMDB0060915 (Diclofenac acyl glucuronide)

SMILES for HMDB0060915 (Diclofenac acyl glucuronide)

INCHI for HMDB0060915 (Diclofenac acyl glucuronide)

Structure for HMDB0060915 (Diclofenac acyl glucuronide)

3D Structure for HMDB0060915 (Diclofenac acyl glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra