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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:06:57 UTC

Update Date

2021-09-14 15:19:07 UTC

HMDB ID

HMDB0060914

Secondary Accession Numbers

HMDB60914

Metabolite Identification

Common Name

Zileuton O-glucuronide

Description

Zileuton O-glucuronide is a metabolite of zileuton. Zileuton (trade name ZYFLO) is an orally active inhibitor of 5-lipoxygenase, and thus inhibits leukotrienes (LTB4, LTC4, LTD4, and LTE4) formation. Zileuton is used for the maintenance treatment of asthma. Zileuton was introduced in 1996 by Abbott Laboratories and is now marketed in two formulations by Cornerstone Therapeutics Inc. under the brand names ZYFLO and ZYFLO CR. The original immediate-release formulation of zileuton, known as ZYFLO, is taken four times per day. (Wikipedia)

Structure

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


  Mrv0541 07091309062D          

 28 30  0  0  0  0            999 V2000
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -0.6205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6462   -1.3349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6462    0.0940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8212   -1.3349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4087   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.0940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1712    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    0.0940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837   -0.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -2.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -2.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -2.7639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -0.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -0.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  1  1  0  0  0  0
  8  4  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 15  1  6  0  0  0
 16 13  1  0  0  0  0
 18 17  2  0  0  0  0
 19  7  1  0  0  0  0
 19 17  1  0  0  0  0
 11 20  1  6  0  0  0
 12 21  1  1  0  0  0
 13 22  1  1  0  0  0
 23 15  2  0  0  0  0
 24 15  1  0  0  0  0
 25 17  1  0  0  0  0
 26 14  1  0  0  0  0
 26 16  1  0  0  0  0
 16 27  1  6  0  0  0
 27 19  1  0  0  0  0
 28  9  1  0  0  0  0
 28 10  1  0  0  0  0
M  END

HMDB0060914
     RDKit          3D
Zileuton O-glucuronide
 48 50  0  0  0  0  0  0  0  0999 V2000
    1.2863   -1.2175   -2.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951   -1.1917   -0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6899   -0.3530   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.0180   -1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7048    0.7778   -0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669    1.2828   -1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7942    2.0478   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6256    2.3687    0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986    1.8940    1.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5617    1.1116    0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0909    0.3631    1.2288 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381   -0.4925   -0.0586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4610   -1.1175    0.8250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944   -0.8731    0.5380 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4374   -0.1807    1.5695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6369    0.2738    1.0776 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2226    1.3605    1.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6521    1.8113    2.8707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4281    1.9129    1.4713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5682   -0.9426    0.9934 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8397   -0.5573    0.5852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9718   -1.8534   -0.0595 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7124   -3.0219   -0.2099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287   -2.1567    0.1821 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9779   -2.5787   -1.0471 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0526    0.8513   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1535    1.8451    0.3919 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3650    1.1850   -1.7284 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3068   -1.7006   -2.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3410   -0.1840   -2.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1225   -1.7794   -2.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512   -2.2026   -0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480   -0.3136   -2.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723    1.0739   -2.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6909    2.4192   -1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3704    2.9719    1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3020    2.1062    2.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8648   -0.2126   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4893    0.6126    0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6061    2.2384    0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5924   -1.4872    1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3942   -0.4974    1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0415   -1.3001   -1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4598   -2.8498   -0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3427   -2.9353    0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1859   -1.9297   -1.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4457    1.7715    1.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2683    1.6316   -1.8858 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 12 26  1  0
 26 27  2  3
 26 28  1  0
 11  3  1  0
 24 14  1  0
 10  5  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  4 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 14 38  1  6
 16 39  1  6
 19 40  1  0
 20 41  1  1
 21 42  1  0
 22 43  1  6
 23 44  1  0
 24 45  1  1
 25 46  1  0
 27 47  1  0
 28 48  1  0
M  END


  Mrv0541 07091309062D          

 28 30  0  0  0  0            999 V2000
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -0.6205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6462   -1.3349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6462    0.0940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8212   -1.3349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4087   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.0940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1712    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    0.0940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837   -0.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -2.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -2.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -2.7639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -0.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -0.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  1  1  0  0  0  0
  8  4  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 15  1  6  0  0  0
 16 13  1  0  0  0  0
 18 17  2  0  0  0  0
 19  7  1  0  0  0  0
 19 17  1  0  0  0  0
 11 20  1  6  0  0  0
 12 21  1  1  0  0  0
 13 22  1  1  0  0  0
 23 15  2  0  0  0  0
 24 15  1  0  0  0  0
 25 17  1  0  0  0  0
 26 14  1  0  0  0  0
 26 16  1  0  0  0  0
 16 27  1  6  0  0  0
 27 19  1  0  0  0  0
 28  9  1  0  0  0  0
 28 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060914

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(N(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=N)C1=CC2=CC=CC=C2S1

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N2O8S/c1-7(10-6-8-4-2-3-5-9(8)28-10)19(17(18)25)27-16-13(22)11(20)12(21)14(26-16)15(23)24/h2-7,11-14,16,20-22H,1H3,(H2,18,25)(H,23,24)/t7?,11-,12-,13+,14-,16-/m0/s1

> <INCHI_KEY>
CYYKQHWQVGZJRJ-UPZRFPAJSA-N

> <FORMULA>
C17H20N2O8S

> <MOLECULAR_WEIGHT>
412.414

> <EXACT_MASS>
412.094036316

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
39.39279645889777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-({[1-(1-benzothiophen-2-yl)ethyl](C-hydroxycarbonimidoyl)amino}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
0.7669685636496433

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.251676137903297

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.050354926917012

> <JCHEM_PKA_STRONGEST_BASIC>
3.059189304491643

> <JCHEM_POLAR_SURFACE_AREA>
163.77

> <JCHEM_REFRACTIVITY>
104.90789999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-({[1-(1-benzothiophen-2-yl)ethyl](C-hydroxycarbonimidoyl)amino}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060914
     RDKit          3D
Zileuton O-glucuronide
 48 50  0  0  0  0  0  0  0  0999 V2000
    1.2863   -1.2175   -2.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951   -1.1917   -0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6899   -0.3530   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.0180   -1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7048    0.7778   -0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669    1.2828   -1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7942    2.0478   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6256    2.3687    0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986    1.8940    1.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5617    1.1116    0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0909    0.3631    1.2288 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381   -0.4925   -0.0586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4610   -1.1175    0.8250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944   -0.8731    0.5380 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4374   -0.1807    1.5695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6369    0.2738    1.0776 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2226    1.3605    1.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6521    1.8113    2.8707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4281    1.9129    1.4713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5682   -0.9426    0.9934 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8397   -0.5573    0.5852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9718   -1.8534   -0.0595 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7124   -3.0219   -0.2099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287   -2.1567    0.1821 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9779   -2.5787   -1.0471 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0526    0.8513   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1535    1.8451    0.3919 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3650    1.1850   -1.7284 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3068   -1.7006   -2.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3410   -0.1840   -2.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1225   -1.7794   -2.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512   -2.2026   -0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480   -0.3136   -2.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723    1.0739   -2.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6909    2.4192   -1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3704    2.9719    1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3020    2.1062    2.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8648   -0.2126   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4893    0.6126    0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6061    2.2384    0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5924   -1.4872    1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3942   -0.4974    1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0415   -1.3001   -1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4598   -2.8498   -0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3427   -2.9353    0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1859   -1.9297   -1.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4457    1.7715    1.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2683    1.6316   -1.8858 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 12 26  1  0
 26 27  2  3
 26 28  1  0
 11  3  1  0
 24 14  1  0
 10  5  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  4 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 14 38  1  6
 16 39  1  6
 19 40  1  0
 20 41  1  1
 21 42  1  0
 22 43  1  6
 23 44  1  0
 24 45  1  1
 25 46  1  0
 27 47  1  0
 28 48  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      -1.090   4.176   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.710  -1.158   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.940  -2.492   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.940   0.175   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.400  -2.492   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.630  -3.826   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.400   0.175   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.320   0.175   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       1.220   0.175   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      -1.090   1.509   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0      -7.250  -1.158   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -5.710  -3.826   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -5.710   1.509   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.090  -3.826   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -3.400  -5.159   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.090  -1.158   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.630  -1.158   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.630   1.509   0.000  0.00  0.00           O+0
HETATM   28  S   UNK     0       2.126   4.089   0.000  0.00  0.00           S+0
CONECT    1    7                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    9                                                       
CONECT    6    8   10                                                       
CONECT    7    1   10   19                                                  
CONECT    8    4    6    9                                                  
CONECT    9    5    8   28                                                  
CONECT   10    6    7   28                                                  
CONECT   11   12   13   20                                                  
CONECT   12   11   14   21                                                  
CONECT   13   11   16   22                                                  
CONECT   14   12   15   26                                                  
CONECT   15   14   23   24                                                  
CONECT   16   13   26   27                                                  
CONECT   17   18   19   25                                                  
CONECT   18   17                                                            
CONECT   19    7   17   27                                                  
CONECT   20   11                                                            
CONECT   21   12                                                            
CONECT   22   13                                                            
CONECT   23   15                                                            
CONECT   24   15                                                            
CONECT   25   17                                                            
CONECT   26   14   16                                                       
CONECT   27   16   19                                                       
CONECT   28    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0060914
HETATM    1  C1  UNL     1       1.286  -1.217  -2.116  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.495  -1.192  -0.638  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.690  -0.353  -0.261  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.732   0.018  -1.067  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.705   0.778  -0.520  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.867   1.283  -1.132  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.794   2.048  -0.483  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.626   2.369   0.843  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.499   1.894   1.484  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.562   1.112   0.799  1.00  0.00           C  
HETATM   11  S1  UNL     1       3.091   0.363   1.229  1.00  0.00           S  
HETATM   12  N1  UNL     1       0.338  -0.493  -0.059  1.00  0.00           N  
HETATM   13  O1  UNL     1      -0.461  -1.118   0.825  1.00  0.00           O  
HETATM   14  C11 UNL     1      -1.794  -0.873   0.538  1.00  0.00           C  
HETATM   15  O2  UNL     1      -2.437  -0.181   1.570  1.00  0.00           O  
HETATM   16  C12 UNL     1      -3.637   0.274   1.078  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.223   1.360   1.853  1.00  0.00           C  
HETATM   18  O3  UNL     1      -3.652   1.811   2.871  1.00  0.00           O  
HETATM   19  O4  UNL     1      -5.428   1.913   1.471  1.00  0.00           O  
HETATM   20  C14 UNL     1      -4.568  -0.943   0.993  1.00  0.00           C  
HETATM   21  O5  UNL     1      -5.840  -0.557   0.585  1.00  0.00           O  
HETATM   22  C15 UNL     1      -3.972  -1.853  -0.060  1.00  0.00           C  
HETATM   23  O6  UNL     1      -4.712  -3.022  -0.210  1.00  0.00           O  
HETATM   24  C16 UNL     1      -2.529  -2.157   0.182  1.00  0.00           C  
HETATM   25  O7  UNL     1      -1.978  -2.579  -1.047  1.00  0.00           O  
HETATM   26  C17 UNL     1       0.053   0.851  -0.426  1.00  0.00           C  
HETATM   27  N2  UNL     1       0.153   1.845   0.392  1.00  0.00           N  
HETATM   28  O8  UNL     1      -0.365   1.185  -1.728  1.00  0.00           O  
HETATM   29  H1  UNL     1       0.307  -1.701  -2.308  1.00  0.00           H  
HETATM   30  H2  UNL     1       1.341  -0.184  -2.554  1.00  0.00           H  
HETATM   31  H3  UNL     1       2.122  -1.779  -2.616  1.00  0.00           H  
HETATM   32  H4  UNL     1       1.551  -2.203  -0.242  1.00  0.00           H  
HETATM   33  H5  UNL     1       3.748  -0.314  -2.138  1.00  0.00           H  
HETATM   34  H6  UNL     1       6.072   1.074  -2.176  1.00  0.00           H  
HETATM   35  H7  UNL     1       7.691   2.419  -1.012  1.00  0.00           H  
HETATM   36  H8  UNL     1       7.370   2.972   1.329  1.00  0.00           H  
HETATM   37  H9  UNL     1       5.302   2.106   2.521  1.00  0.00           H  
HETATM   38  H10 UNL     1      -1.865  -0.213  -0.364  1.00  0.00           H  
HETATM   39  H11 UNL     1      -3.489   0.613   0.015  1.00  0.00           H  
HETATM   40  H12 UNL     1      -5.606   2.238   0.513  1.00  0.00           H  
HETATM   41  H13 UNL     1      -4.592  -1.487   1.949  1.00  0.00           H  
HETATM   42  H14 UNL     1      -6.394  -0.497   1.412  1.00  0.00           H  
HETATM   43  H15 UNL     1      -4.042  -1.300  -1.029  1.00  0.00           H  
HETATM   44  H16 UNL     1      -5.460  -2.850  -0.840  1.00  0.00           H  
HETATM   45  H17 UNL     1      -2.343  -2.935   0.930  1.00  0.00           H  
HETATM   46  H18 UNL     1      -2.186  -1.930  -1.765  1.00  0.00           H  
HETATM   47  H19 UNL     1       0.446   1.772   1.378  1.00  0.00           H  
HETATM   48  H20 UNL     1      -1.268   1.632  -1.886  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   12   32
CONECT    3    4    4   11
CONECT    4    5   33
CONECT    5    6    6   10
CONECT    6    7   34
CONECT    7    8    8   35
CONECT    8    9   36
CONECT    9   10   10   37
CONECT   10   11
CONECT   12   13   26
CONECT   13   14
CONECT   14   15   24   38
CONECT   15   16
CONECT   16   17   20   39
CONECT   17   18   18   19
CONECT   19   40
CONECT   20   21   22   41
CONECT   21   42
CONECT   22   23   24   43
CONECT   23   44
CONECT   24   25   45
CONECT   25   46
CONECT   26   27   27   28
CONECT   27   47
CONECT   28   48
END

HMDB0060914
     RDKit          3D
Zileuton O-glucuronide
 48 50  0  0  0  0  0  0  0  0999 V2000
    1.2863   -1.2175   -2.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951   -1.1917   -0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6899   -0.3530   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.0180   -1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7048    0.7778   -0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669    1.2828   -1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7942    2.0478   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6256    2.3687    0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986    1.8940    1.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5617    1.1116    0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0909    0.3631    1.2288 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381   -0.4925   -0.0586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4610   -1.1175    0.8250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944   -0.8731    0.5380 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4374   -0.1807    1.5695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6369    0.2738    1.0776 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2226    1.3605    1.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6521    1.8113    2.8707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4281    1.9129    1.4713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5682   -0.9426    0.9934 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8397   -0.5573    0.5852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9718   -1.8534   -0.0595 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7124   -3.0219   -0.2099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287   -2.1567    0.1821 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9779   -2.5787   -1.0471 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0526    0.8513   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1535    1.8451    0.3919 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3650    1.1850   -1.7284 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3068   -1.7006   -2.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3410   -0.1840   -2.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1225   -1.7794   -2.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512   -2.2026   -0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480   -0.3136   -2.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723    1.0739   -2.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6909    2.4192   -1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3704    2.9719    1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3020    2.1062    2.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8648   -0.2126   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4893    0.6126    0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6061    2.2384    0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5924   -1.4872    1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3942   -0.4974    1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0415   -1.3001   -1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4598   -2.8498   -0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3427   -2.9353    0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1859   -1.9297   -1.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4457    1.7715    1.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2683    1.6316   -1.8858 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 12 26  1  0
 26 27  2  3
 26 28  1  0
 11  3  1  0
 24 14  1  0
 10  5  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  4 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 14 38  1  6
 16 39  1  6
 19 40  1  0
 20 41  1  1
 21 42  1  0
 22 43  1  6
 23 44  1  0
 24 45  1  1
 25 46  1  0
 27 47  1  0
 28 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₇H₂₀N₂O₈S

Average Molecular Weight

412.414

Monoisotopic Molecular Weight

412.094036316

IUPAC Name

(2S,3S,4S,5R,6S)-6-({[1-(1-benzothiophen-2-yl)ethyl](C-hydroxycarbonimidoyl)amino}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-6-({[1-(1-benzothiophen-2-yl)ethyl](C-hydroxycarbonimidoyl)amino}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(N(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=N)C1=CC2=CC=CC=C2S1

InChI Identifier

InChI=1S/C17H20N2O8S/c1-7(10-6-8-4-2-3-5-9(8)28-10)19(17(18)25)27-16-13(22)11(20)12(21)14(26-16)15(23)24/h2-7,11-14,16,20-22H,1H3,(H2,18,25)(H,23,24)/t7?,11-,12-,13+,14-,16-/m0/s1

InChI Key

CYYKQHWQVGZJRJ-UPZRFPAJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glucuronic acid derivatives. Glucuronic acid derivatives are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Glucuronic acid derivatives

Alternative Parents

Substituents

Glucuronic acid or derivatives
Hexose monosaccharide
Benzothiophene
1-benzothiophene
2,3,5-trisubstituted thiophene
Beta-hydroxy acid
Hydroxy acid
Monosaccharide
Oxane
Pyran
Benzenoid
Heteroaromatic compound
Thiophene
Secondary alcohol
Carbonic acid derivative
Oxacycle
Polyol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Organonitrogen compound
Carbonyl group
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060914)

Organ

Kidney (HMDB: HMDB0060914)
Liver (HMDB: HMDB0060914)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060914)

Cellular substructure

Cytoplasm (HMDB: HMDB0060914)

Source

Endogenous

Endogenous (HMDB: HMDB0060914)

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	0.14 g/L	ALOGPS
logP	0.07	ALOGPS
logP	0.77	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	4.05	ChemAxon
pKa (Strongest Basic)	3.06	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	163.77 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	104.91 m³·mol⁻¹	ChemAxon
Polarizability	39.39 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	192.974	31661259
DarkChem	[M-H]-	187.429	31661259
DeepCCS	[M+H]+	180.02	30932474
DeepCCS	[M-H]-	177.766	30932474
DeepCCS	[M-2H]-	211.012	30932474
DeepCCS	[M+Na]+	185.933	30932474
AllCCS	[M+H]+	193.7	32859911
AllCCS	[M+H-H2O]+	191.2	32859911
AllCCS	[M+NH4]+	196.0	32859911
AllCCS	[M+Na]+	196.7	32859911
AllCCS	[M-H]-	189.5	32859911
AllCCS	[M+Na-2H]-	189.7	32859911
AllCCS	[M+HCOO]-	190.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.34 minutes	32390414
Predicted by Siyang on May 30, 2022	12.2447 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.35 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1485.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	238.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	109.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	176.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	71.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	322.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	373.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	157.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	710.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	379.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1400.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	254.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	289.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	359.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	152.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	99.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Zileuton O-glucuronide	CC(N(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=N)C1=CC2=CC=CC=C2S1	4881.7	Standard polar	33892256
Zileuton O-glucuronide	CC(N(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=N)C1=CC2=CC=CC=C2S1	3216.2	Standard non polar	33892256
Zileuton O-glucuronide	CC(N(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=N)C1=CC2=CC=CC=C2S1	3546.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Zileuton O-glucuronide,1TMS,isomer #1	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)C(=N)O	3418.0	Semi standard non polar	33892256
Zileuton O-glucuronide,1TMS,isomer #2	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)C(=N)O	3402.2	Semi standard non polar	33892256
Zileuton O-glucuronide,1TMS,isomer #3	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)C(=N)O	3410.4	Semi standard non polar	33892256
Zileuton O-glucuronide,1TMS,isomer #4	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)C(=N)O	3400.6	Semi standard non polar	33892256
Zileuton O-glucuronide,1TMS,isomer #5	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C(=N)O[Si](C)(C)C	3410.7	Semi standard non polar	33892256
Zileuton O-glucuronide,1TMS,isomer #6	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C(O)=N[Si](C)(C)C	3389.2	Semi standard non polar	33892256
Zileuton O-glucuronide,2TMS,isomer #1	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)C(=N)O	3370.8	Semi standard non polar	33892256
Zileuton O-glucuronide,2TMS,isomer #10	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)C(=N)O	3355.7	Semi standard non polar	33892256
Zileuton O-glucuronide,2TMS,isomer #11	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)C(=N)O[Si](C)(C)C	3348.6	Semi standard non polar	33892256
Zileuton O-glucuronide,2TMS,isomer #12	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)C(O)=N[Si](C)(C)C	3328.1	Semi standard non polar	33892256
Zileuton O-glucuronide,2TMS,isomer #13	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)C(=N)O[Si](C)(C)C	3341.1	Semi standard non polar	33892256
Zileuton O-glucuronide,2TMS,isomer #14	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)C(O)=N[Si](C)(C)C	3322.7	Semi standard non polar	33892256
Zileuton O-glucuronide,2TMS,isomer #15	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C(=N[Si](C)(C)C)O[Si](C)(C)C	3303.2	Semi standard non polar	33892256
Zileuton O-glucuronide,2TMS,isomer #2	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)C(=N)O	3385.9	Semi standard non polar	33892256
Zileuton O-glucuronide,2TMS,isomer #3	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)C(=N)O	3380.1	Semi standard non polar	33892256
Zileuton O-glucuronide,2TMS,isomer #4	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)C(=N)O[Si](C)(C)C	3349.2	Semi standard non polar	33892256
Zileuton O-glucuronide,2TMS,isomer #5	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)C(O)=N[Si](C)(C)C	3333.7	Semi standard non polar	33892256
Zileuton O-glucuronide,2TMS,isomer #6	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)C(=N)O	3352.1	Semi standard non polar	33892256
Zileuton O-glucuronide,2TMS,isomer #7	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=N)O	3390.3	Semi standard non polar	33892256
Zileuton O-glucuronide,2TMS,isomer #8	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)C(=N)O[Si](C)(C)C	3347.9	Semi standard non polar	33892256
Zileuton O-glucuronide,2TMS,isomer #9	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)C(O)=N[Si](C)(C)C	3330.1	Semi standard non polar	33892256
Zileuton O-glucuronide,3TMS,isomer #1	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)C(=N)O	3389.6	Semi standard non polar	33892256
Zileuton O-glucuronide,3TMS,isomer #10	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)C(=N[Si](C)(C)C)O[Si](C)(C)C	3279.9	Semi standard non polar	33892256
Zileuton O-glucuronide,3TMS,isomer #11	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=N)O	3383.4	Semi standard non polar	33892256
Zileuton O-glucuronide,3TMS,isomer #12	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)C(=N)O[Si](C)(C)C	3328.7	Semi standard non polar	33892256
Zileuton O-glucuronide,3TMS,isomer #13	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)C(O)=N[Si](C)(C)C	3325.1	Semi standard non polar	33892256
Zileuton O-glucuronide,3TMS,isomer #14	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=N)O[Si](C)(C)C	3346.2	Semi standard non polar	33892256
Zileuton O-glucuronide,3TMS,isomer #15	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(O)=N[Si](C)(C)C	3331.9	Semi standard non polar	33892256
Zileuton O-glucuronide,3TMS,isomer #16	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)C(=N[Si](C)(C)C)O[Si](C)(C)C	3286.2	Semi standard non polar	33892256
Zileuton O-glucuronide,3TMS,isomer #17	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)C(=N)O[Si](C)(C)C	3339.2	Semi standard non polar	33892256
Zileuton O-glucuronide,3TMS,isomer #18	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)C(O)=N[Si](C)(C)C	3325.2	Semi standard non polar	33892256
Zileuton O-glucuronide,3TMS,isomer #19	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)C(=N[Si](C)(C)C)O[Si](C)(C)C	3275.1	Semi standard non polar	33892256
Zileuton O-glucuronide,3TMS,isomer #2	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)C(=N)O	3392.0	Semi standard non polar	33892256
Zileuton O-glucuronide,3TMS,isomer #20	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)C(=N[Si](C)(C)C)O[Si](C)(C)C	3275.5	Semi standard non polar	33892256
Zileuton O-glucuronide,3TMS,isomer #3	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)C(=N)O[Si](C)(C)C	3345.8	Semi standard non polar	33892256
Zileuton O-glucuronide,3TMS,isomer #4	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)C(O)=N[Si](C)(C)C	3332.6	Semi standard non polar	33892256
Zileuton O-glucuronide,3TMS,isomer #5	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=N)O	3411.0	Semi standard non polar	33892256
Zileuton O-glucuronide,3TMS,isomer #6	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)C(=N)O[Si](C)(C)C	3348.5	Semi standard non polar	33892256
Zileuton O-glucuronide,3TMS,isomer #7	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)C(O)=N[Si](C)(C)C	3339.3	Semi standard non polar	33892256
Zileuton O-glucuronide,3TMS,isomer #8	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)C(=N)O[Si](C)(C)C	3342.9	Semi standard non polar	33892256
Zileuton O-glucuronide,3TMS,isomer #9	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)C(O)=N[Si](C)(C)C	3332.9	Semi standard non polar	33892256
Zileuton O-glucuronide,4TMS,isomer #1	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=N)O	3436.8	Semi standard non polar	33892256
Zileuton O-glucuronide,4TMS,isomer #10	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)C(=N[Si](C)(C)C)O[Si](C)(C)C	3289.1	Semi standard non polar	33892256
Zileuton O-glucuronide,4TMS,isomer #11	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=N)O[Si](C)(C)C	3354.9	Semi standard non polar	33892256
Zileuton O-glucuronide,4TMS,isomer #12	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(O)=N[Si](C)(C)C	3349.0	Semi standard non polar	33892256
Zileuton O-glucuronide,4TMS,isomer #13	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)C(=N[Si](C)(C)C)O[Si](C)(C)C	3289.4	Semi standard non polar	33892256
Zileuton O-glucuronide,4TMS,isomer #14	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=N[Si](C)(C)C)O[Si](C)(C)C	3284.9	Semi standard non polar	33892256
Zileuton O-glucuronide,4TMS,isomer #15	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)C(=N[Si](C)(C)C)O[Si](C)(C)C	3292.1	Semi standard non polar	33892256
Zileuton O-glucuronide,4TMS,isomer #2	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)C(=N)O[Si](C)(C)C	3366.6	Semi standard non polar	33892256
Zileuton O-glucuronide,4TMS,isomer #3	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)C(O)=N[Si](C)(C)C	3363.2	Semi standard non polar	33892256
Zileuton O-glucuronide,4TMS,isomer #4	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)C(=N)O[Si](C)(C)C	3363.3	Semi standard non polar	33892256
Zileuton O-glucuronide,4TMS,isomer #5	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)C(O)=N[Si](C)(C)C	3362.4	Semi standard non polar	33892256
Zileuton O-glucuronide,4TMS,isomer #6	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)C(=N[Si](C)(C)C)O[Si](C)(C)C	3300.6	Semi standard non polar	33892256
Zileuton O-glucuronide,4TMS,isomer #7	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=N)O[Si](C)(C)C	3395.0	Semi standard non polar	33892256
Zileuton O-glucuronide,4TMS,isomer #8	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(O)=N[Si](C)(C)C	3369.1	Semi standard non polar	33892256
Zileuton O-glucuronide,4TMS,isomer #9	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)C(=N[Si](C)(C)C)O[Si](C)(C)C	3298.4	Semi standard non polar	33892256
Zileuton O-glucuronide,5TMS,isomer #1	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=N)O[Si](C)(C)C	3405.5	Semi standard non polar	33892256
Zileuton O-glucuronide,5TMS,isomer #2	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(O)=N[Si](C)(C)C	3398.2	Semi standard non polar	33892256
Zileuton O-glucuronide,5TMS,isomer #3	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)C(=N[Si](C)(C)C)O[Si](C)(C)C	3314.0	Semi standard non polar	33892256
Zileuton O-glucuronide,5TMS,isomer #4	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)C(=N[Si](C)(C)C)O[Si](C)(C)C	3316.1	Semi standard non polar	33892256
Zileuton O-glucuronide,5TMS,isomer #5	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=N[Si](C)(C)C)O[Si](C)(C)C	3317.2	Semi standard non polar	33892256
Zileuton O-glucuronide,5TMS,isomer #6	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=N[Si](C)(C)C)O[Si](C)(C)C	3302.9	Semi standard non polar	33892256
Zileuton O-glucuronide,6TMS,isomer #1	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=N[Si](C)(C)C)O[Si](C)(C)C	3355.2	Semi standard non polar	33892256
Zileuton O-glucuronide,6TMS,isomer #1	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=N[Si](C)(C)C)O[Si](C)(C)C	3026.9	Standard non polar	33892256
Zileuton O-glucuronide,6TMS,isomer #1	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=N[Si](C)(C)C)O[Si](C)(C)C	3814.3	Standard polar	33892256
Zileuton O-glucuronide,1TBDMS,isomer #1	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)C(=N)O	3662.2	Semi standard non polar	33892256
Zileuton O-glucuronide,1TBDMS,isomer #2	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C(=N)O	3664.2	Semi standard non polar	33892256
Zileuton O-glucuronide,1TBDMS,isomer #3	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C(=N)O	3662.9	Semi standard non polar	33892256
Zileuton O-glucuronide,1TBDMS,isomer #4	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)C(=N)O	3662.0	Semi standard non polar	33892256
Zileuton O-glucuronide,1TBDMS,isomer #5	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C(=N)O[Si](C)(C)C(C)(C)C	3665.0	Semi standard non polar	33892256
Zileuton O-glucuronide,1TBDMS,isomer #6	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C(O)=N[Si](C)(C)C(C)(C)C	3655.2	Semi standard non polar	33892256
Zileuton O-glucuronide,2TBDMS,isomer #1	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)C(=N)O	3811.8	Semi standard non polar	33892256
Zileuton O-glucuronide,2TBDMS,isomer #10	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C(=N)O	3800.4	Semi standard non polar	33892256
Zileuton O-glucuronide,2TBDMS,isomer #11	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C(=N)O[Si](C)(C)C(C)(C)C	3789.4	Semi standard non polar	33892256
Zileuton O-glucuronide,2TBDMS,isomer #12	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C(O)=N[Si](C)(C)C(C)(C)C	3771.9	Semi standard non polar	33892256
Zileuton O-glucuronide,2TBDMS,isomer #13	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)C(=N)O[Si](C)(C)C(C)(C)C	3781.8	Semi standard non polar	33892256
Zileuton O-glucuronide,2TBDMS,isomer #14	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)C(O)=N[Si](C)(C)C(C)(C)C	3778.8	Semi standard non polar	33892256
Zileuton O-glucuronide,2TBDMS,isomer #15	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3762.4	Semi standard non polar	33892256
Zileuton O-glucuronide,2TBDMS,isomer #2	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C(=N)O	3827.6	Semi standard non polar	33892256
Zileuton O-glucuronide,2TBDMS,isomer #3	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C(=N)O	3818.9	Semi standard non polar	33892256
Zileuton O-glucuronide,2TBDMS,isomer #4	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)C(=N)O[Si](C)(C)C(C)(C)C	3795.8	Semi standard non polar	33892256
Zileuton O-glucuronide,2TBDMS,isomer #5	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)C(O)=N[Si](C)(C)C(C)(C)C	3772.3	Semi standard non polar	33892256
Zileuton O-glucuronide,2TBDMS,isomer #6	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C(=N)O	3795.7	Semi standard non polar	33892256
Zileuton O-glucuronide,2TBDMS,isomer #7	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)C(=N)O	3827.3	Semi standard non polar	33892256
Zileuton O-glucuronide,2TBDMS,isomer #8	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C(=N)O[Si](C)(C)C(C)(C)C	3795.6	Semi standard non polar	33892256
Zileuton O-glucuronide,2TBDMS,isomer #9	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C(O)=N[Si](C)(C)C(C)(C)C	3768.1	Semi standard non polar	33892256
Zileuton O-glucuronide,3TBDMS,isomer #1	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C(=N)O	3982.4	Semi standard non polar	33892256
Zileuton O-glucuronide,3TBDMS,isomer #10	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3909.0	Semi standard non polar	33892256
Zileuton O-glucuronide,3TBDMS,isomer #11	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)C(=N)O	3977.6	Semi standard non polar	33892256
Zileuton O-glucuronide,3TBDMS,isomer #12	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C(=N)O[Si](C)(C)C(C)(C)C	3928.1	Semi standard non polar	33892256
Zileuton O-glucuronide,3TBDMS,isomer #13	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C(O)=N[Si](C)(C)C(C)(C)C	3912.8	Semi standard non polar	33892256
Zileuton O-glucuronide,3TBDMS,isomer #14	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)C(=N)O[Si](C)(C)C(C)(C)C	3947.8	Semi standard non polar	33892256
Zileuton O-glucuronide,3TBDMS,isomer #15	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)C(O)=N[Si](C)(C)C(C)(C)C	3930.3	Semi standard non polar	33892256
Zileuton O-glucuronide,3TBDMS,isomer #16	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3900.4	Semi standard non polar	33892256
Zileuton O-glucuronide,3TBDMS,isomer #17	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C(=N)O[Si](C)(C)C(C)(C)C	3932.6	Semi standard non polar	33892256
Zileuton O-glucuronide,3TBDMS,isomer #18	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C(O)=N[Si](C)(C)C(C)(C)C	3922.6	Semi standard non polar	33892256
Zileuton O-glucuronide,3TBDMS,isomer #19	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3902.6	Semi standard non polar	33892256
Zileuton O-glucuronide,3TBDMS,isomer #2	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C(=N)O	4002.9	Semi standard non polar	33892256
Zileuton O-glucuronide,3TBDMS,isomer #20	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3900.4	Semi standard non polar	33892256
Zileuton O-glucuronide,3TBDMS,isomer #3	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)C(=N)O[Si](C)(C)C(C)(C)C	3944.5	Semi standard non polar	33892256
Zileuton O-glucuronide,3TBDMS,isomer #4	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)C(O)=N[Si](C)(C)C(C)(C)C	3929.0	Semi standard non polar	33892256
Zileuton O-glucuronide,3TBDMS,isomer #5	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)C(=N)O	4024.4	Semi standard non polar	33892256
Zileuton O-glucuronide,3TBDMS,isomer #6	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C(=N)O[Si](C)(C)C(C)(C)C	3948.4	Semi standard non polar	33892256
Zileuton O-glucuronide,3TBDMS,isomer #7	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C(O)=N[Si](C)(C)C(C)(C)C	3928.7	Semi standard non polar	33892256
Zileuton O-glucuronide,3TBDMS,isomer #8	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C(=N)O[Si](C)(C)C(C)(C)C	3952.9	Semi standard non polar	33892256
Zileuton O-glucuronide,3TBDMS,isomer #9	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C(O)=N[Si](C)(C)C(C)(C)C	3931.9	Semi standard non polar	33892256
Zileuton O-glucuronide,4TBDMS,isomer #1	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)C(=N)O	4164.3	Semi standard non polar	33892256
Zileuton O-glucuronide,4TBDMS,isomer #10	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4035.9	Semi standard non polar	33892256
Zileuton O-glucuronide,4TBDMS,isomer #11	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)C(=N)O[Si](C)(C)C(C)(C)C	4098.3	Semi standard non polar	33892256
Zileuton O-glucuronide,4TBDMS,isomer #12	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)C(O)=N[Si](C)(C)C(C)(C)C	4071.7	Semi standard non polar	33892256
Zileuton O-glucuronide,4TBDMS,isomer #13	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4034.0	Semi standard non polar	33892256
Zileuton O-glucuronide,4TBDMS,isomer #14	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4028.1	Semi standard non polar	33892256
Zileuton O-glucuronide,4TBDMS,isomer #15	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4036.5	Semi standard non polar	33892256
Zileuton O-glucuronide,4TBDMS,isomer #2	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C(=N)O[Si](C)(C)C(C)(C)C	4106.5	Semi standard non polar	33892256
Zileuton O-glucuronide,4TBDMS,isomer #3	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C(O)=N[Si](C)(C)C(C)(C)C	4071.3	Semi standard non polar	33892256
Zileuton O-glucuronide,4TBDMS,isomer #4	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C(=N)O[Si](C)(C)C(C)(C)C	4125.6	Semi standard non polar	33892256
Zileuton O-glucuronide,4TBDMS,isomer #5	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C(O)=N[Si](C)(C)C(C)(C)C	4087.2	Semi standard non polar	33892256
Zileuton O-glucuronide,4TBDMS,isomer #6	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4048.2	Semi standard non polar	33892256
Zileuton O-glucuronide,4TBDMS,isomer #7	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)C(=N)O[Si](C)(C)C(C)(C)C	4122.4	Semi standard non polar	33892256
Zileuton O-glucuronide,4TBDMS,isomer #8	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)C(O)=N[Si](C)(C)C(C)(C)C	4096.8	Semi standard non polar	33892256
Zileuton O-glucuronide,4TBDMS,isomer #9	CC(C1=CC2=CC=CC=C2S1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4035.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Zileuton O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-06r6-9614000000-f1aa336ac18c1d5cf817	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zileuton O-glucuronide GC-MS (3 TMS) - 70eV, Positive	splash10-03di-8941026000-03c8189ac740d9584fc7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zileuton O-glucuronide GC-MS (TBDMS_3_20) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zileuton O-glucuronide GC-MS (TBDMS_4_6) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zileuton O-glucuronide GC-MS (TBDMS_4_13) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zileuton O-glucuronide GC-MS (TBDMS_4_14) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zileuton O-glucuronide GC-MS (TBDMS_4_15) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zileuton O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zileuton O-glucuronide GC-MS ("Zileuton O-glucuronide,3TBDMS,#20" 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 - Zileuton O-glucuronide 10V, Positive-QTOF	splash10-03di-0719300000-4e34ca0476847f5d9c92	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zileuton O-glucuronide 20V, Positive-QTOF	splash10-00or-1953000000-ab0bdba835d6bf9c99c7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zileuton O-glucuronide 40V, Positive-QTOF	splash10-03g0-7900000000-7c5d68dabea029077fba	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zileuton O-glucuronide 10V, Negative-QTOF	splash10-02tc-3239200000-0a4e2ca8f81249bd8d0e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zileuton O-glucuronide 20V, Negative-QTOF	splash10-00kf-9764000000-479864cd7f02f7d2de76	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zileuton O-glucuronide 40V, Negative-QTOF	splash10-052f-9200000000-15f38183e57982736ce3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zileuton O-glucuronide 10V, Positive-QTOF	splash10-01ot-0209200000-66fae630c8cbf112e298	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zileuton O-glucuronide 20V, Positive-QTOF	splash10-01t9-0921000000-19aafa6743f443266347	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zileuton O-glucuronide 40V, Positive-QTOF	splash10-03di-2910000000-2c235304fb8492f578c4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zileuton O-glucuronide 10V, Negative-QTOF	splash10-03di-0100900000-9b1c773c629cddc76d1c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zileuton O-glucuronide 20V, Negative-QTOF	splash10-001i-1910000000-ac63a4e440582a033594	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zileuton O-glucuronide 40V, Negative-QTOF	splash10-00li-6950000000-a5e9cf6596df89d7eeda	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

71752997

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 Zileuton O-glucuronide (HMDB0060914)

MOL for HMDB0060914 (Zileuton O-glucuronide)

3D MOL for HMDB0060914 (Zileuton O-glucuronide)

3D SDF for HMDB0060914 (Zileuton O-glucuronide)

3D-SDF for HMDB0060914 (Zileuton O-glucuronide)

PDB for HMDB0060914 (Zileuton O-glucuronide)

3D PDB for HMDB0060914 (Zileuton O-glucuronide)

SMILES for HMDB0060914 (Zileuton O-glucuronide)

INCHI for HMDB0060914 (Zileuton O-glucuronide)

Structure for HMDB0060914 (Zileuton O-glucuronide)

3D Structure for HMDB0060914 (Zileuton O-glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra