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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-13 11:50:47 UTC

Update Date

2021-09-14 15:39:02 UTC

HMDB ID

HMDB0041969

Secondary Accession Numbers

HMDB41969

Metabolite Identification

Common Name

Oxazepam glucuronide

Description

Oxazepam glucuronide belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. Based on a literature review very few articles have been published on Oxazepam glucuronide.

Structure

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


  Mrv0541 05301310592D          

 32 35  0  0  0  0            999 V2000
    0.6858    2.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810    1.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741    2.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646    1.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6577    1.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529    0.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    0.6132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4613    1.3276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4613   -0.1013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6363    1.3276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0408   -1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238    2.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363   -0.1013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5519    0.0092    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -1.7427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -0.0725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6988    0.6132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    2.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738   -0.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552   -2.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    2.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    2.7566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238    0.6132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238   -0.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  2  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 19 18  1  0  0  0  0
 17 20  1  6  0  0  0
 21 16  1  0  0  0  0
 22 10  1  0  0  0  0
 23 12  1  0  0  0  0
 23 18  2  0  0  0  0
 24 13  2  0  0  0  0
 24 19  1  0  0  0  0
 14 25  1  6  0  0  0
 15 26  1  1  0  0  0
 16 27  1  1  0  0  0
 28 18  1  0  0  0  0
 29 20  2  0  0  0  0
 30 20  1  0  0  0  0
 31 17  1  0  0  0  0
 31 21  1  0  0  0  0
 32 19  1  0  0  0  0
 21 32  1  6  0  0  0
M  END

HMDB0041969
     RDKit          3D
Oxazepam glucuronide
 51 54  0  0  0  0  0  0  0  0999 V2000
    5.3082   -2.2650    0.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2381   -1.9174    0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4872   -2.8611    1.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7747   -0.5332    0.4909 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5641   -0.3314    1.1540 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0406    0.8658    0.6208 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7458    1.0836    0.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1754    1.0553   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1028   -0.0569    0.2713 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2527   -0.3489   -0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936   -1.5004    0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012   -2.3392    1.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1473   -3.3364    1.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4687   -3.5459    1.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0775   -2.7443    0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2997   -1.7139   -0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7249    0.3746   -1.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3034   -0.4924   -2.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8308    0.0611   -3.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5729   -1.0289   -4.6857 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7655    1.4293   -3.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1756    2.2866   -2.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6437    1.7395   -1.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9887    2.6928   -0.7725 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9151    2.3577   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3685    3.3650    0.7156 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9923    1.9658    0.9672 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6273    2.4642   -0.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1355    1.4591    1.8571 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6680    0.8444    2.9952 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8583    0.4068    1.0326 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5193    1.0598   -0.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929   -3.8569    1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6065   -0.2108   -0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0760    0.6996   -0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929    0.8613   -1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697   -2.1408    1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6850   -3.9964    2.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0362   -4.3512    1.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1095   -2.9004    0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8878   -1.0881   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2772   -1.5751   -2.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1995    1.8051   -4.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1452    3.3444   -2.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1283    4.0953    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4943    2.8413    1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0891    3.2994    0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7958    2.3042    2.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2711    0.1088    3.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5832   -0.1425    1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0283    0.4070   -0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
  6 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31  4  1  0
 25  8  1  0
 16 11  1  0
 23 17  1  0
  3 33  1  0
  4 34  1  6
  6 35  1  6
  8 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 18 42  1  0
 21 43  1  0
 22 44  1  0
 26 45  1  0
 27 46  1  1
 28 47  1  0
 29 48  1  1
 30 49  1  0
 31 50  1  1
 32 51  1  0
M  END


  Mrv0541 05301310592D          

 32 35  0  0  0  0            999 V2000
    0.6858    2.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810    1.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741    2.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646    1.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6577    1.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529    0.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    0.6132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4613    1.3276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4613   -0.1013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6363    1.3276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0408   -1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238    2.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363   -0.1013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5519    0.0092    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -1.7427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -0.0725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6988    0.6132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    2.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738   -0.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552   -2.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    2.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    2.7566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238    0.6132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238   -0.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  2  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 19 18  1  0  0  0  0
 17 20  1  6  0  0  0
 21 16  1  0  0  0  0
 22 10  1  0  0  0  0
 23 12  1  0  0  0  0
 23 18  2  0  0  0  0
 24 13  2  0  0  0  0
 24 19  1  0  0  0  0
 14 25  1  6  0  0  0
 15 26  1  1  0  0  0
 16 27  1  1  0  0  0
 28 18  1  0  0  0  0
 29 20  2  0  0  0  0
 30 20  1  0  0  0  0
 31 17  1  0  0  0  0
 31 21  1  0  0  0  0
 32 19  1  0  0  0  0
 21 32  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0041969

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@@H]1[C@@H](O)[C@H](OC2N=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N=C2O)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H19ClN2O8/c22-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)24-19(18(28)23-12)32-21-16(27)14(25)15(26)17(31-21)20(29)30/h1-8,14-17,19,21,25-27H,(H,23,28)(H,29,30)/t14-,15-,16+,17-,19?,21-/m0/s1

> <INCHI_KEY>
FIKQKGFUBZQEBL-IFBJMGMISA-N

> <FORMULA>
C21H19ClN2O8

> <MOLECULAR_WEIGHT>
462.837

> <EXACT_MASS>
462.082993301

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
44.28768944643626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-[(7-chloro-2-hydroxy-5-phenyl-3H-1,4-benzodiazepin-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
2.200176374333333

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.225081140579933

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5833043801601807

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8672630865820866

> <JCHEM_POLAR_SURFACE_AREA>
161.39999999999998

> <JCHEM_REFRACTIVITY>
110.9302

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-[(7-chloro-2-hydroxy-5-phenyl-3H-1,4-benzodiazepin-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041969
     RDKit          3D
Oxazepam glucuronide
 51 54  0  0  0  0  0  0  0  0999 V2000
    5.3082   -2.2650    0.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2381   -1.9174    0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4872   -2.8611    1.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7747   -0.5332    0.4909 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5641   -0.3314    1.1540 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0406    0.8658    0.6208 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7458    1.0836    0.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1754    1.0553   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1028   -0.0569    0.2713 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2527   -0.3489   -0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936   -1.5004    0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012   -2.3392    1.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1473   -3.3364    1.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4687   -3.5459    1.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0775   -2.7443    0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2997   -1.7139   -0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7249    0.3746   -1.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3034   -0.4924   -2.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8308    0.0611   -3.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5729   -1.0289   -4.6857 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7655    1.4293   -3.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1756    2.2866   -2.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6437    1.7395   -1.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9887    2.6928   -0.7725 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9151    2.3577   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3685    3.3650    0.7156 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9923    1.9658    0.9672 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6273    2.4642   -0.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1355    1.4591    1.8571 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6680    0.8444    2.9952 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8583    0.4068    1.0326 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5193    1.0598   -0.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929   -3.8569    1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6065   -0.2108   -0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0760    0.6996   -0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929    0.8613   -1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697   -2.1408    1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6850   -3.9964    2.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0362   -4.3512    1.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1095   -2.9004    0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8878   -1.0881   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2772   -1.5751   -2.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1995    1.8051   -4.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1452    3.3444   -2.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1283    4.0953    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4943    2.8413    1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0891    3.2994    0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7958    2.3042    2.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2711    0.1088    3.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5832   -0.1425    1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0283    0.4070   -0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
  6 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31  4  1  0
 25  8  1  0
 16 11  1  0
 23 17  1  0
  3 33  1  0
  4 34  1  6
  6 35  1  6
  8 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 18 42  1  0
 21 43  1  0
 22 44  1  0
 26 45  1  0
 27 46  1  1
 28 47  1  0
 29 48  1  1
 30 49  1  0
 31 50  1  1
 32 51  1  0
M  END

HEADER    PROTEIN                                 30-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAY-13         0                                  
HETATM    1  C   UNK     0       1.280   4.711   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.151   3.664   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.752   4.258   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.494   2.163   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.094   2.756   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.563  -2.293   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.230  -3.063   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.230   0.017   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.965   1.709   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.563  -0.753   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.104  -0.753   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.104  -2.293   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.308   0.207   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.098   1.145   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.328   2.478   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.328  -0.189   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.788   2.478   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.809  -2.910   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.478  -1.523   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.018   3.812   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.788  -0.189   0.000  0.00  0.00           C+0
HETATM   22 Cl   UNK     0      -2.897   0.017   0.000  0.00  0.00          Cl+0
HETATM   23  N   UNK     0       2.308  -3.253   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       3.809  -0.135   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0      10.638   1.145   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       9.098   3.812   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       9.098  -1.523   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.770  -4.114   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.478   3.812   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.788   5.146   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.018   1.145   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.018  -1.523   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    9                                                       
CONECT    5    3    9                                                       
CONECT    6    7   10                                                       
CONECT    7    6   12                                                       
CONECT    8   10   11                                                       
CONECT    9    4    5   13                                                  
CONECT   10    6    8   22                                                  
CONECT   11    8   12   13                                                  
CONECT   12    7   11   23                                                  
CONECT   13    9   11   24                                                  
CONECT   14   15   16   25                                                  
CONECT   15   14   17   26                                                  
CONECT   16   14   21   27                                                  
CONECT   17   15   20   31                                                  
CONECT   18   19   23   28                                                  
CONECT   19   18   24   32                                                  
CONECT   20   17   29   30                                                  
CONECT   21   16   31   32                                                  
CONECT   22   10                                                            
CONECT   23   12   18                                                       
CONECT   24   13   19                                                       
CONECT   25   14                                                            
CONECT   26   15                                                            
CONECT   27   16                                                            
CONECT   28   18                                                            
CONECT   29   20                                                            
CONECT   30   20                                                            
CONECT   31   17   21                                                       
CONECT   32   19   21                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0041969
HETATM    1  O1  UNL     1       5.308  -2.265   0.014  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.238  -1.917   0.558  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.487  -2.861   1.232  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.775  -0.533   0.491  1.00  0.00           C  
HETATM    5  O3  UNL     1       2.564  -0.331   1.154  1.00  0.00           O  
HETATM    6  C3  UNL     1       2.041   0.866   0.621  1.00  0.00           C  
HETATM    7  O4  UNL     1       0.746   1.084   0.959  1.00  0.00           O  
HETATM    8  C4  UNL     1      -0.175   1.055  -0.044  1.00  0.00           C  
HETATM    9  N1  UNL     1      -1.103  -0.057   0.271  1.00  0.00           N  
HETATM   10  C5  UNL     1      -2.253  -0.349  -0.305  1.00  0.00           C  
HETATM   11  C6  UNL     1      -2.994  -1.500   0.192  1.00  0.00           C  
HETATM   12  C7  UNL     1      -2.401  -2.339   1.136  1.00  0.00           C  
HETATM   13  C8  UNL     1      -3.147  -3.336   1.689  1.00  0.00           C  
HETATM   14  C9  UNL     1      -4.469  -3.546   1.349  1.00  0.00           C  
HETATM   15  C10 UNL     1      -5.077  -2.744   0.433  1.00  0.00           C  
HETATM   16  C11 UNL     1      -4.300  -1.714  -0.135  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.725   0.375  -1.473  1.00  0.00           C  
HETATM   18  C13 UNL     1      -3.303  -0.492  -2.388  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.831   0.061  -3.527  1.00  0.00           C  
HETATM   20 CL1  UNL     1      -4.573  -1.029  -4.686  1.00  0.00          CL  
HETATM   21  C15 UNL     1      -3.765   1.429  -3.718  1.00  0.00           C  
HETATM   22  C16 UNL     1      -3.176   2.287  -2.788  1.00  0.00           C  
HETATM   23  C17 UNL     1      -2.644   1.740  -1.641  1.00  0.00           C  
HETATM   24  N2  UNL     1      -1.989   2.693  -0.773  1.00  0.00           N  
HETATM   25  C18 UNL     1      -0.915   2.358  -0.092  1.00  0.00           C  
HETATM   26  O5  UNL     1      -0.369   3.365   0.716  1.00  0.00           O  
HETATM   27  C19 UNL     1       2.992   1.966   0.967  1.00  0.00           C  
HETATM   28  O6  UNL     1       3.627   2.464  -0.179  1.00  0.00           O  
HETATM   29  C20 UNL     1       4.136   1.459   1.857  1.00  0.00           C  
HETATM   30  O7  UNL     1       3.668   0.844   2.995  1.00  0.00           O  
HETATM   31  C21 UNL     1       4.858   0.407   1.033  1.00  0.00           C  
HETATM   32  O8  UNL     1       5.519   1.060  -0.006  1.00  0.00           O  
HETATM   33  H1  UNL     1       3.693  -3.857   1.198  1.00  0.00           H  
HETATM   34  H2  UNL     1       3.606  -0.211  -0.578  1.00  0.00           H  
HETATM   35  H3  UNL     1       2.076   0.700  -0.496  1.00  0.00           H  
HETATM   36  H4  UNL     1       0.193   0.861  -1.051  1.00  0.00           H  
HETATM   37  H5  UNL     1      -1.370  -2.141   1.372  1.00  0.00           H  
HETATM   38  H6  UNL     1      -2.685  -3.996   2.430  1.00  0.00           H  
HETATM   39  H7  UNL     1      -5.036  -4.351   1.808  1.00  0.00           H  
HETATM   40  H8  UNL     1      -6.110  -2.900   0.161  1.00  0.00           H  
HETATM   41  H9  UNL     1      -4.888  -1.088  -0.814  1.00  0.00           H  
HETATM   42  H10 UNL     1      -3.277  -1.575  -2.195  1.00  0.00           H  
HETATM   43  H11 UNL     1      -4.200   1.805  -4.635  1.00  0.00           H  
HETATM   44  H12 UNL     1      -3.145   3.344  -2.977  1.00  0.00           H  
HETATM   45  H13 UNL     1       0.128   4.095   0.202  1.00  0.00           H  
HETATM   46  H14 UNL     1       2.494   2.841   1.444  1.00  0.00           H  
HETATM   47  H15 UNL     1       4.089   3.299   0.023  1.00  0.00           H  
HETATM   48  H16 UNL     1       4.796   2.304   2.059  1.00  0.00           H  
HETATM   49  H17 UNL     1       4.271   0.109   3.260  1.00  0.00           H  
HETATM   50  H18 UNL     1       5.583  -0.143   1.635  1.00  0.00           H  
HETATM   51  H19 UNL     1       6.028   0.407  -0.552  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   33
CONECT    4    5   31   34
CONECT    5    6
CONECT    6    7   27   35
CONECT    7    8
CONECT    8    9   25   36
CONECT    9   10   10
CONECT   10   11   17
CONECT   11   12   12   16
CONECT   12   13   37
CONECT   13   14   14   38
CONECT   14   15   39
CONECT   15   16   16   40
CONECT   16   41
CONECT   17   18   18   23
CONECT   18   19   42
CONECT   19   20   21   21
CONECT   21   22   43
CONECT   22   23   23   44
CONECT   23   24
CONECT   24   25   25
CONECT   25   26
CONECT   26   45
CONECT   27   28   29   46
CONECT   28   47
CONECT   29   30   31   48
CONECT   30   49
CONECT   31   32   50
CONECT   32   51
END

HMDB0041969
     RDKit          3D
Oxazepam glucuronide
 51 54  0  0  0  0  0  0  0  0999 V2000
    5.3082   -2.2650    0.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2381   -1.9174    0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4872   -2.8611    1.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7747   -0.5332    0.4909 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5641   -0.3314    1.1540 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0406    0.8658    0.6208 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7458    1.0836    0.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1754    1.0553   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1028   -0.0569    0.2713 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2527   -0.3489   -0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936   -1.5004    0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012   -2.3392    1.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1473   -3.3364    1.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4687   -3.5459    1.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0775   -2.7443    0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2997   -1.7139   -0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7249    0.3746   -1.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3034   -0.4924   -2.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8308    0.0611   -3.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5729   -1.0289   -4.6857 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7655    1.4293   -3.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1756    2.2866   -2.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6437    1.7395   -1.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9887    2.6928   -0.7725 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9151    2.3577   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3685    3.3650    0.7156 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9923    1.9658    0.9672 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6273    2.4642   -0.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1355    1.4591    1.8571 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6680    0.8444    2.9952 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8583    0.4068    1.0326 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5193    1.0598   -0.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929   -3.8569    1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6065   -0.2108   -0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0760    0.6996   -0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929    0.8613   -1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697   -2.1408    1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6850   -3.9964    2.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0362   -4.3512    1.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1095   -2.9004    0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8878   -1.0881   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2772   -1.5751   -2.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1995    1.8051   -4.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1452    3.3444   -2.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1283    4.0953    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4943    2.8413    1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0891    3.2994    0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7958    2.3042    2.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2711    0.1088    3.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5832   -0.1425    1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0283    0.4070   -0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
  6 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31  4  1  0
 25  8  1  0
 16 11  1  0
 23 17  1  0
  3 33  1  0
  4 34  1  6
  6 35  1  6
  8 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 18 42  1  0
 21 43  1  0
 22 44  1  0
 26 45  1  0
 27 46  1  1
 28 47  1  0
 29 48  1  1
 30 49  1  0
 31 50  1  1
 32 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Oxazepam glucuronide, (R)-isomer	HMDB
Oxazepam glucuronide, (S)-isomer	HMDB
(2S,3S,4S,5R,6S)-6-[(7-Chloro-2-hydroxy-5-phenyl-3H-1,4-benzodiazepin-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate	HMDB
Oxazepam glucuronide	MeSH

Chemical Formula

C₂₁H₁₉ClN₂O₈

Average Molecular Weight

462.837

Monoisotopic Molecular Weight

462.082993301

IUPAC Name

(2S,3S,4S,5R,6S)-6-[(7-chloro-2-hydroxy-5-phenyl-3H-1,4-benzodiazepin-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-6-[(7-chloro-2-hydroxy-5-phenyl-3H-1,4-benzodiazepin-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

6801-81-6

SMILES

O[C@@H]1[C@@H](O)[C@H](OC2N=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N=C2O)O[C@@H]([C@H]1O)C(O)=O

InChI Identifier

InChI=1S/C21H19ClN2O8/c22-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)24-19(18(28)23-12)32-21-16(27)14(25)15(26)17(31-21)20(29)30/h1-8,14-17,19,21,25-27H,(H,23,28)(H,29,30)/t14-,15-,16+,17-,19?,21-/m0/s1

InChI Key

FIKQKGFUBZQEBL-IFBJMGMISA-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
Benzodiazepine
1,4-benzodiazepine
Glycosyl compound
O-glycosyl compound
Alpha-amino acid or derivatives
Beta-hydroxy acid
Monocyclic benzene moiety
Hydroxy acid
Benzenoid
Monosaccharide
Aryl chloride
Pyran
Oxane
Aryl halide
Carboxamide group
Ketimine
Lactam
Secondary carboxylic acid amide
Secondary alcohol
Polyol
Oxacycle
Azacycle
Acetal
Carboxylic acid derivative
Carboxylic acid
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Organochloride
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organohalogen compound
Organonitrogen compound
Imine
Alcohol
Organic nitrogen compound
Carbonyl group
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: HMDB0041969)

Organ

Liver (HMDB: HMDB0041969)
Kidney (HMDB: HMDB0041969)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0041969)

Cellular substructure

Cytoplasm (HMDB: HMDB0041969)

Source

Endogenous

Endogenous (HMDB: HMDB0041969)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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	0.1 g/L	ALOGPS
logP	1.37	ALOGPS
logP	2.2	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	2.58	ChemAxon
pKa (Strongest Basic)	-0.87	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	161.4 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	110.93 m³·mol⁻¹	ChemAxon
Polarizability	44.29 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DeepCCS	[M+H]+	197.226	30932474
DeepCCS	[M-H]-	194.83	30932474
DeepCCS	[M-2H]-	228.043	30932474
DeepCCS	[M+Na]+	203.138	30932474
AllCCS	[M+H]+	203.9	32859911
AllCCS	[M+H-H2O]+	201.6	32859911
AllCCS	[M+NH4]+	206.0	32859911
AllCCS	[M+Na]+	206.6	32859911
AllCCS	[M-H]-	200.1	32859911
AllCCS	[M+Na-2H]-	200.3	32859911
AllCCS	[M+HCOO]-	200.7	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.	4.07 minutes	32390414
Predicted by Siyang on May 30, 2022	12.6142 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.02 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	71.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2100.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	234.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	121.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	185.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	118.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	381.1 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	452.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	152.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	893.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	477.9 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	1322.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	295.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	308.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	327.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	133.4 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	105.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Oxazepam glucuronide	O[C@@H]1[C@@H](O)[C@H](OC2N=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N=C2O)O[C@@H]([C@H]1O)C(O)=O	5210.8	Standard polar	33892256
Oxazepam glucuronide	O[C@@H]1[C@@H](O)[C@H](OC2N=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N=C2O)O[C@@H]([C@H]1O)C(O)=O	3689.2	Standard non polar	33892256
Oxazepam glucuronide	O[C@@H]1[C@@H](O)[C@H](OC2N=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N=C2O)O[C@@H]([C@H]1O)C(O)=O	3989.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Oxazepam glucuronide,1TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2N=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3N=C2O)O[C@H](C(=O)O)[C@H]1O	3601.4	Semi standard non polar	33892256
Oxazepam glucuronide,1TMS,isomer #2	C[Si](C)(C)O[C@H]1[C@H](OC2N=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3N=C2O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	3594.0	Semi standard non polar	33892256
Oxazepam glucuronide,1TMS,isomer #3	C[Si](C)(C)OC1=NC2=CC=C(Cl)C=C2C(C2=CC=CC=C2)=NC1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	3596.1	Semi standard non polar	33892256
Oxazepam glucuronide,1TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2N=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3N=C2O)[C@H](O)[C@H]1O	3635.9	Semi standard non polar	33892256
Oxazepam glucuronide,1TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2N=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3N=C2O)[C@H](O)[C@@H](O)[C@@H]1O	3570.5	Semi standard non polar	33892256
Oxazepam glucuronide,2TMS,isomer #1	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2N=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3N=C2O)[C@@H]1O[Si](C)(C)C	3506.8	Semi standard non polar	33892256
Oxazepam glucuronide,2TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2N=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3N=C2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3515.6	Semi standard non polar	33892256
Oxazepam glucuronide,2TMS,isomer #2	C[Si](C)(C)OC1=NC2=CC=C(Cl)C=C2C(C2=CC=CC=C2)=NC1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3507.9	Semi standard non polar	33892256
Oxazepam glucuronide,2TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2N=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3N=C2O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3500.5	Semi standard non polar	33892256
Oxazepam glucuronide,2TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2N=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3N=C2O)[C@H](O)[C@H]1O[Si](C)(C)C	3533.7	Semi standard non polar	33892256
Oxazepam glucuronide,2TMS,isomer #5	C[Si](C)(C)OC1=NC2=CC=C(Cl)C=C2C(C2=CC=CC=C2)=NC1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3506.0	Semi standard non polar	33892256
Oxazepam glucuronide,2TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2N=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3N=C2O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3482.2	Semi standard non polar	33892256
Oxazepam glucuronide,2TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2N=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3N=C2O)[C@H](O[Si](C)(C)C)[C@H]1O	3519.5	Semi standard non polar	33892256
Oxazepam glucuronide,2TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2N=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3N=C2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	3491.0	Semi standard non polar	33892256
Oxazepam glucuronide,2TMS,isomer #9	C[Si](C)(C)OC1=NC2=CC=C(Cl)C=C2C(C2=CC=CC=C2)=NC1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3528.2	Semi standard non polar	33892256
Oxazepam glucuronide,3TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2N=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3N=C2O)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	3496.5	Semi standard non polar	33892256
Oxazepam glucuronide,3TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2N=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3N=C2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3497.0	Semi standard non polar	33892256
Oxazepam glucuronide,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2N=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3N=C2O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3466.3	Semi standard non polar	33892256
Oxazepam glucuronide,3TMS,isomer #3	C[Si](C)(C)OC1=NC2=CC=C(Cl)C=C2C(C2=CC=CC=C2)=NC1O[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	3469.6	Semi standard non polar	33892256
Oxazepam glucuronide,3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2N=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3N=C2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3473.8	Semi standard non polar	33892256
Oxazepam glucuronide,3TMS,isomer #5	C[Si](C)(C)OC1=NC2=CC=C(Cl)C=C2C(C2=CC=CC=C2)=NC1O[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	3498.6	Semi standard non polar	33892256
Oxazepam glucuronide,3TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2N=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3N=C2O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3493.0	Semi standard non polar	33892256
Oxazepam glucuronide,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2N=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3N=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3463.2	Semi standard non polar	33892256
Oxazepam glucuronide,3TMS,isomer #8	C[Si](C)(C)OC1=NC2=CC=C(Cl)C=C2C(C2=CC=CC=C2)=NC1O[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	3491.3	Semi standard non polar	33892256
Oxazepam glucuronide,3TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2N=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3N=C2O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3479.3	Semi standard non polar	33892256
Oxazepam glucuronide,4TMS,isomer #1	C[Si](C)(C)OC1=NC2=CC=C(Cl)C=C2C(C2=CC=CC=C2)=NC1O[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	3486.6	Semi standard non polar	33892256
Oxazepam glucuronide,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2N=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3N=C2O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3488.3	Semi standard non polar	33892256
Oxazepam glucuronide,4TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2N=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3N=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3450.3	Semi standard non polar	33892256
Oxazepam glucuronide,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2N=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3N=C2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3473.2	Semi standard non polar	33892256
Oxazepam glucuronide,4TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2N=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3N=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3469.8	Semi standard non polar	33892256
Oxazepam glucuronide,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2N=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3N=C2O[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	3499.7	Semi standard non polar	33892256
Oxazepam glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2N=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3N=C2O)O[C@H](C(=O)O)[C@H]1O	3776.9	Semi standard non polar	33892256
Oxazepam glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2N=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3N=C2O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	3763.6	Semi standard non polar	33892256
Oxazepam glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=NC2=CC=C(Cl)C=C2C(C2=CC=CC=C2)=NC1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	3768.6	Semi standard non polar	33892256
Oxazepam glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2N=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3N=C2O)[C@H](O)[C@H]1O	3800.1	Semi standard non polar	33892256
Oxazepam glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2N=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3N=C2O)[C@H](O)[C@@H](O)[C@@H]1O	3789.3	Semi standard non polar	33892256
Oxazepam 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](OC2N=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3N=C2O)[C@@H]1O[Si](C)(C)C(C)(C)C	3829.2	Semi standard non polar	33892256
Oxazepam glucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2N=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3N=C2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3883.2	Semi standard non polar	33892256
Oxazepam glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=NC2=CC=C(Cl)C=C2C(C2=CC=CC=C2)=NC1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3847.1	Semi standard non polar	33892256
Oxazepam glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2N=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3N=C2O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3852.6	Semi standard non polar	33892256
Oxazepam glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2N=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3N=C2O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3862.3	Semi standard non polar	33892256
Oxazepam glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=NC2=CC=C(Cl)C=C2C(C2=CC=CC=C2)=NC1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3847.3	Semi standard non polar	33892256
Oxazepam glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2N=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3N=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3859.8	Semi standard non polar	33892256
Oxazepam glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2N=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3N=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3847.5	Semi standard non polar	33892256
Oxazepam glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2N=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3N=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	3849.4	Semi standard non polar	33892256
Oxazepam glucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=NC2=CC=C(Cl)C=C2C(C2=CC=CC=C2)=NC1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3864.7	Semi standard non polar	33892256
Oxazepam 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](OC2N=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3N=C2O)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C	3967.7	Semi standard non polar	33892256
Oxazepam glucuronide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2N=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3N=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3960.0	Semi standard non polar	33892256
Oxazepam glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2N=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3N=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3937.6	Semi standard non polar	33892256
Oxazepam glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=NC2=CC=C(Cl)C=C2C(C2=CC=CC=C2)=NC1O[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	3934.9	Semi standard non polar	33892256
Oxazepam glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2N=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3N=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3939.5	Semi standard non polar	33892256
Oxazepam glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=NC2=CC=C(Cl)C=C2C(C2=CC=CC=C2)=NC1O[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	3956.7	Semi standard non polar	33892256
Oxazepam glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2N=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3N=C2O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3950.4	Semi standard non polar	33892256
Oxazepam glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2N=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3N=C2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3953.7	Semi standard non polar	33892256
Oxazepam glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=NC2=CC=C(Cl)C=C2C(C2=CC=CC=C2)=NC1O[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	3953.4	Semi standard non polar	33892256
Oxazepam glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2N=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3N=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3951.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Oxazepam glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-9514200000-8a2a3205c1edadc7b259	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxazepam glucuronide GC-MS (3 TMS) - 70eV, Positive	splash10-0ikc-4072049000-166471d19076f4cc3658	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxazepam 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 - Oxazepam glucuronide 10V, Positive-QTOF	splash10-03ds-0030900000-df48515527b5e08c98dd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxazepam glucuronide 20V, Positive-QTOF	splash10-000i-0190100000-f06bb1a4e9692cbacd9e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxazepam glucuronide 40V, Positive-QTOF	splash10-0i09-4390000000-1609e079088d9e9a47e5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxazepam glucuronide 10V, Negative-QTOF	splash10-03xu-3941800000-ab8d4563fe2c448df1bd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxazepam glucuronide 20V, Negative-QTOF	splash10-0170-6954500000-5cdac05514633afeaac1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxazepam glucuronide 40V, Negative-QTOF	splash10-052f-9540000000-03d38650355599091811	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxazepam glucuronide 10V, Negative-QTOF	splash10-03dl-0000900000-d385ad68ff97be9fbb56	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxazepam glucuronide 20V, Negative-QTOF	splash10-02tl-5391400000-b3f5c096a40549a8de17	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxazepam glucuronide 40V, Negative-QTOF	splash10-001i-9070000000-b76b2656795d8fc3832f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxazepam glucuronide 10V, Positive-QTOF	splash10-03di-0020900000-019cdb8076ed61c42a5a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxazepam glucuronide 20V, Positive-QTOF	splash10-000i-0190300000-a7af5832f8a5ae85a8f4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxazepam glucuronide 40V, Positive-QTOF	splash10-02t9-0090000000-84956c0eb2f55197c2d1	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

141329

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

160870

PDB ID

Not Available

ChEBI ID

168654

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 Oxazepam glucuronide (HMDB0041969)

MOL for HMDB0041969 (Oxazepam glucuronide)

3D MOL for HMDB0041969 (Oxazepam glucuronide)

3D SDF for HMDB0041969 (Oxazepam glucuronide)

3D-SDF for HMDB0041969 (Oxazepam glucuronide)

PDB for HMDB0041969 (Oxazepam glucuronide)

3D PDB for HMDB0041969 (Oxazepam glucuronide)

SMILES for HMDB0041969 (Oxazepam glucuronide)

INCHI for HMDB0041969 (Oxazepam glucuronide)

Structure for HMDB0041969 (Oxazepam glucuronide)

3D Structure for HMDB0041969 (Oxazepam glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra