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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-13 11:47:52 UTC

Update Date

2021-09-14 15:39:02 UTC

HMDB ID

HMDB0041917

Secondary Accession Numbers

HMDB41917

Metabolite Identification

Common Name

Lorazepam glucuronide

Description

Lorazepam 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 Lorazepam glucuronide.

Structure

MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 06301311522D          

 33 36  0  0  0  0            999 V2000
    1.4741    2.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858    2.5240    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
    0.0810    1.9629    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
   -0.8374   -0.4033    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
    0.5915   -0.4033    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
    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
   -0.3402    0.5974    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
  6  5  2  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  2  0  0  0  0
 10  7  1  0  0  0  0
 11  4  2  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13  9  1  0  0  0  0
 13 10  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  8  1  0  0  0  0
 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
 24 18  2  0  0  0  0
 25 13  2  0  0  0  0
 25 19  1  0  0  0  0
 14 26  1  6  0  0  0
 15 27  1  1  0  0  0
 16 28  1  1  0  0  0
 29 18  1  0  0  0  0
 30 20  2  0  0  0  0
 31 20  1  0  0  0  0
 32 17  1  0  0  0  0
 32 21  1  0  0  0  0
 33 19  1  0  0  0  0
 21 33  1  6  0  0  0
M  END


  Mrv0541 06301311522D          

 33 36  0  0  0  0            999 V2000
    1.4741    2.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858    2.5240    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
    0.0810    1.9629    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
   -0.8374   -0.4033    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
    0.5915   -0.4033    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
    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
   -0.3402    0.5974    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
  6  5  2  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  2  0  0  0  0
 10  7  1  0  0  0  0
 11  4  2  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13  9  1  0  0  0  0
 13 10  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  8  1  0  0  0  0
 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
 24 18  2  0  0  0  0
 25 13  2  0  0  0  0
 25 19  1  0  0  0  0
 14 26  1  6  0  0  0
 15 27  1  1  0  0  0
 16 28  1  1  0  0  0
 29 18  1  0  0  0  0
 30 20  2  0  0  0  0
 31 20  1  0  0  0  0
 32 17  1  0  0  0  0
 32 21  1  0  0  0  0
 33 19  1  0  0  0  0
 21 33  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0041917

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@@H]1[C@@H](O)[C@H](OC2N=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N=C2O)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H18Cl2N2O8/c22-8-5-6-12-10(7-8)13(9-3-1-2-4-11(9)23)25-19(18(29)24-12)33-21-16(28)14(26)15(27)17(32-21)20(30)31/h1-7,14-17,19,21,26-28H,(H,24,29)(H,30,31)/t14-,15-,16+,17-,19?,21-/m0/s1

> <INCHI_KEY>
IWOJSSFCRQKNKN-IFBJMGMISA-N

> <FORMULA>
C21H18Cl2N2O8

> <MOLECULAR_WEIGHT>
497.282

> <EXACT_MASS>
496.044020976

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
46.01184804466817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
2.8042210506666665

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.175193302211617

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.430026690879373

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9519455021088356

> <JCHEM_POLAR_SURFACE_AREA>
161.39999999999998

> <JCHEM_REFRACTIVITY>
115.73499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.65e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

https://cactus.nci.nih.gov/chemical/structure/O%5BC@@H%5D1%5BC@@H%5D(O)%5BC@H...
 OpenBabel09142113273D
Jmol version 14.31.45  2021-07-21 05:08 EXTRACT: ({0:50})
 51 54  0  0  0  0  0  0  0  0999 V2000
    4.4873    2.4064    1.1758 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8741    1.4671    0.2904 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5168    1.3092   -0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5170    2.0079   -0.1704 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8928    2.2140    0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7107    3.2118   -0.9155 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8333    0.9619   -1.0547 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4385    0.7861   -1.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5425    1.4364   -1.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1376    0.5825   -2.3650 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6428   -0.5965   -1.6610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4399   -0.4851   -0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9213   -1.7295   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3288   -2.8332    1.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8218   -4.0567    1.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8666   -4.1234    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4173   -2.9673   -0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189   -3.0521   -1.6672 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9016    0.7974   -0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2473    1.8931   -0.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6644    3.0842   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7431    3.1757    1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4093    2.0870    1.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5173    2.2083    3.6044 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921    0.9106    1.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2120    1.8684   -2.2590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997    1.3186   -2.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3851    1.4035   -4.3132 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6929   -0.2586   -0.3249 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9323   -0.8357    0.0910 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5520   -1.0350   -0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6623    0.1374    1.0207 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0621    0.3066    1.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9270   -0.4147    1.3920 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6657   -2.1258    0.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6905   -2.8965    1.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5293   -2.4665    1.0521 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6488    3.2734    0.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912    3.6102   -1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5506    0.2716   -3.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2809   -0.7161    1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0742   -2.7881    2.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1731   -4.9637    1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744   -5.0815   -0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9256    3.9368   -0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0661    4.0977    1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7337    0.0675    1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428    1.8828   -4.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8658   -1.2606    1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698   -3.7147    1.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 39  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
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  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 41  1  6  0  0  0
 11 12  2  0  0  0  0
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 22 23  2  0  0  0  0
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 23 24  1  0  0  0  0
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 29 49  1  0  0  0  0
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 36 38  2  0  0  0  0
 37 51  1  0  0  0  0
M  END
$$$$

HEADER    PROTEIN                                 30-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-13         0                                  
HETATM    1  C   UNK     0       2.752   4.258   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.280   4.711   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.094   2.756   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.151   3.664   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.563  -2.293   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.230  -3.063   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.230   0.017   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.563  -0.753   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       1.104  -0.753   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.494   2.163   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 Cl   UNK     0      -0.635   1.115   0.000  0.00  0.00          Cl+0
HETATM   24  N   UNK     0       2.308  -3.253   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       3.809  -0.135   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0      10.638   1.145   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       9.098   3.812   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       9.098  -1.523   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.770  -4.114   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.478   3.812   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.788   5.146   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.018   1.145   0.000  0.00  0.00           O+0
HETATM   33  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    9                                                       
CONECT    4    2   11                                                       
CONECT    5    6    8                                                       
CONECT    6    5   12                                                       
CONECT    7    8   10                                                       
CONECT    8    5    7   22                                                  
CONECT    9    3   11   13                                                  
CONECT   10    7   12   13                                                  
CONECT   11    4    9   23                                                  
CONECT   12    6   10   24                                                  
CONECT   13    9   10   25                                                  
CONECT   14   15   16   26                                                  
CONECT   15   14   17   27                                                  
CONECT   16   14   21   28                                                  
CONECT   17   15   20   32                                                  
CONECT   18   19   24   29                                                  
CONECT   19   18   25   33                                                  
CONECT   20   17   30   31                                                  
CONECT   21   16   32   33                                                  
CONECT   22    8                                                            
CONECT   23   11                                                            
CONECT   24   12   18                                                       
CONECT   25   13   19                                                       
CONECT   26   14                                                            
CONECT   27   15                                                            
CONECT   28   16                                                            
CONECT   29   18                                                            
CONECT   30   20                                                            
CONECT   31   20                                                            
CONECT   32   17   21                                                       
CONECT   33   19   21                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    https://cactus.nci.nih.gov/chemical/structure/O%5BC@@H%5D1%5BC@@H%5D(O)%5BC@H... 
AUTHOR    GENERATED BY OPEN BABEL 3.1.0
HETATM    1  O   UNL     1       4.487   2.406   1.176  1.00  0.00           O  
HETATM    2  C   UNL     1       3.874   1.467   0.290  1.00  0.00           C  
HETATM    3  H   UNL     1       4.517   1.309  -0.576  1.00  0.00           H  
HETATM    4  C   UNL     1       2.517   2.008  -0.170  1.00  0.00           C  
HETATM    5  H   UNL     1       1.893   2.214   0.699  1.00  0.00           H  
HETATM    6  O   UNL     1       2.711   3.212  -0.915  1.00  0.00           O  
HETATM    7  C   UNL     1       1.833   0.962  -1.055  1.00  0.00           C  
HETATM    8  H   UNL     1       2.438   0.786  -1.944  1.00  0.00           H  
HETATM    9  O   UNL     1       0.542   1.436  -1.443  1.00  0.00           O  
HETATM   10  C   UNL     1      -0.138   0.583  -2.365  1.00  0.00           C  
HETATM   11  N   UNL     1      -0.643  -0.597  -1.661  1.00  0.00           N  
HETATM   12  C   UNL     1      -1.440  -0.485  -0.653  1.00  0.00           C  
HETATM   13  C   UNL     1      -1.921  -1.730  -0.010  1.00  0.00           C  
HETATM   14  C   UNL     1      -2.884  -1.670   0.997  1.00  0.00           C  
HETATM   15  C   UNL     1      -3.329  -2.833   1.592  1.00  0.00           C  
HETATM   16  C   UNL     1      -2.822  -4.057   1.192  1.00  0.00           C  
HETATM   17  C   UNL     1      -1.867  -4.123   0.194  1.00  0.00           C  
HETATM   18  C   UNL     1      -1.417  -2.967  -0.414  1.00  0.00           C  
HETATM   19 CL   UNL     1      -0.219  -3.052  -1.667  1.00  0.00          Cl  
HETATM   20  C   UNL     1      -1.902   0.797  -0.100  1.00  0.00           C  
HETATM   21  C   UNL     1      -2.247   1.893  -0.899  1.00  0.00           C  
HETATM   22  C   UNL     1      -2.664   3.084  -0.286  1.00  0.00           C  
HETATM   23  C   UNL     1      -2.743   3.176   1.084  1.00  0.00           C  
HETATM   24  C   UNL     1      -2.409   2.087   1.876  1.00  0.00           C  
HETATM   25 CL   UNL     1      -2.517   2.208   3.604  1.00  0.00          Cl  
HETATM   26  C   UNL     1      -1.992   0.911   1.295  1.00  0.00           C  
HETATM   27  N   UNL     1      -2.212   1.868  -2.259  1.00  0.00           N  
HETATM   28  C   UNL     1      -1.300   1.319  -2.971  1.00  0.00           C  
HETATM   29  O   UNL     1      -1.385   1.403  -4.313  1.00  0.00           O  
HETATM   30  O   UNL     1       1.693  -0.259  -0.325  1.00  0.00           O  
HETATM   31  C   UNL     1       2.932  -0.836   0.091  1.00  0.00           C  
HETATM   32  H   UNL     1       3.552  -1.035  -0.783  1.00  0.00           H  
HETATM   33  C   UNL     1       3.662   0.137   1.021  1.00  0.00           C  
HETATM   34  H   UNL     1       3.062   0.307   1.915  1.00  0.00           H  
HETATM   35  O   UNL     1       4.927  -0.415   1.392  1.00  0.00           O  
HETATM   36  C   UNL     1       2.666  -2.126   0.823  1.00  0.00           C  
HETATM   37  O   UNL     1       3.691  -2.897   1.220  1.00  0.00           O  
HETATM   38  O   UNL     1       1.529  -2.466   1.052  1.00  0.00           O  
HETATM   39  H   UNL     1       4.649   3.273   0.779  1.00  0.00           H  
HETATM   40  H   UNL     1       1.891   3.610  -1.239  1.00  0.00           H  
HETATM   41  H   UNL     1       0.551   0.272  -3.151  1.00  0.00           H  
HETATM   42  H   UNL     1      -3.281  -0.716   1.310  1.00  0.00           H  
HETATM   43  H   UNL     1      -4.074  -2.788   2.372  1.00  0.00           H  
HETATM   44  H   UNL     1      -3.173  -4.964   1.661  1.00  0.00           H  
HETATM   45  H   UNL     1      -1.474  -5.082  -0.114  1.00  0.00           H  
HETATM   46  H   UNL     1      -2.926   3.937  -0.896  1.00  0.00           H  
HETATM   47  H   UNL     1      -3.066   4.098   1.544  1.00  0.00           H  
HETATM   48  H   UNL     1      -1.734   0.068   1.919  1.00  0.00           H  
HETATM   49  H   UNL     1      -2.143   1.883  -4.675  1.00  0.00           H  
HETATM   50  H   UNL     1       4.866  -1.261   1.856  1.00  0.00           H  
HETATM   51  H   UNL     1       3.470  -3.715   1.685  1.00  0.00           H  
CONECT    1    2   39                                                 
CONECT    2    1    3    4   33                                       
CONECT    3    2                                                      
CONECT    4    2    5    6    7                                       
CONECT    5    4                                                      
CONECT    6    4   40                                                 
CONECT    7    4    8    9   30                                       
CONECT    8    7                                                      
CONECT    9    7   10                                                 
CONECT   10    9   11   28   41                                       
CONECT   11   10   12   12                                            
CONECT   12   11   11   13   20                                       
CONECT   13   12   14   14   18                                       
CONECT   14   13   13   15   42                                       
CONECT   15   14   16   16   43                                       
CONECT   16   15   15   17   44                                       
CONECT   17   16   18   18   45                                       
CONECT   18   17   17   13   19                                       
CONECT   19   18                                                      
CONECT   20   12   21   21   26                                       
CONECT   21   20   20   22   27                                       
CONECT   22   21   23   23   46                                       
CONECT   23   22   22   24   47                                       
CONECT   24   23   25   26   26                                       
CONECT   25   24                                                      
CONECT   26   24   24   20   48                                       
CONECT   27   21   28   28                                            
CONECT   28   27   27   10   29                                       
CONECT   29   28   49                                                 
CONECT   30    7   31                                                 
CONECT   31   30   32   33   36                                       
CONECT   32   31                                                      
CONECT   33   31   34    2   35                                       
CONECT   34   33                                                      
CONECT   35   33   50                                                 
CONECT   36   31   37   38   38                                       
CONECT   37   36   51                                                 
CONECT   38   36   36                                                 
CONECT   39    1                                                      
CONECT   40    6                                                      
CONECT   41   10                                                      
CONECT   42   14                                                      
CONECT   43   15                                                      
CONECT   44   16                                                      
CONECT   45   17                                                      
CONECT   46   22                                                      
CONECT   47   23                                                      
CONECT   48   26                                                      
CONECT   49   29                                                      
CONECT   50   35                                                      
CONECT   51   37                                                      
MASTER        0    0    0    0    0    0    0    0   51    0   51    0
END

https://cactus.nci.nih.gov/chemical/structure/O%5BC@@H%5D1%5BC@@H%5D(O)%5BC@H...
 OpenBabel09142113273D
Jmol version 14.31.45  2021-07-21 05:08 EXTRACT: ({0:50})
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M  END
$$$$

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S,3S,4S,5R,6S)-6-{[7-chloro-5-(2-chlorophenyl)-2-hydroxy-3H-1,4-benzodiazepin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate	HMDB
Lorazepam glucuronide	MeSH

Chemical Formula

C₂₁H₁₈Cl₂N₂O₈

Average Molecular Weight

497.282

Monoisotopic Molecular Weight

496.044020976

IUPAC Name

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

Traditional Name

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

CAS Registry Number

32781-79-6

SMILES

O[C@@H]1[C@@H](O)[C@H](OC2N=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N=C2O)O[C@@H]([C@H]1O)C(O)=O

InChI Identifier

InChI=1S/C21H18Cl2N2O8/c22-8-5-6-12-10(7-8)13(9-3-1-2-4-11(9)23)25-19(18(29)24-12)33-21-16(28)14(26)15(27)17(32-21)20(30)31/h1-7,14-17,19,21,26-28H,(H,24,29)(H,30,31)/t14-,15-,16+,17-,19?,21-/m0/s1

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Source:

Endogenous

Biological location:

Organ and components:

Subcellular:

Cytoplasm

Biofluid and excreta:

Role

Biological role:

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

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.076 g/L	ALOGPS
logP	2.06	ALOGPS
logP	2.8	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	2.43	ChemAxon
pKa (Strongest Basic)	-0.95	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	115.74 m³·mol⁻¹	ChemAxon
Polarizability	46.01 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Spectral Properties

Collision Cross Sections

Name	Adduct	Type	Data Source	Value	Reference

Retention Indices

Underivatized

Not Available

Derivatized

Derivative	Value	Reference
Lorazepam glucuronide,1TMS,#1	3752.4438	https://arxiv.org/abs/1905.12712
Lorazepam glucuronide,1TMS,#2	3732.178	https://arxiv.org/abs/1905.12712
Lorazepam glucuronide,1TMS,#3	3780.7937	https://arxiv.org/abs/1905.12712
Lorazepam glucuronide,1TMS,#4	3768.7407	https://arxiv.org/abs/1905.12712
Lorazepam glucuronide,1TMS,#5	3732.6206	https://arxiv.org/abs/1905.12712
Lorazepam glucuronide,2TMS,#1	3653.0684	https://arxiv.org/abs/1905.12712
Lorazepam glucuronide,2TMS,#2	3681.6782	https://arxiv.org/abs/1905.12712
Lorazepam glucuronide,2TMS,#3	3641.0725	https://arxiv.org/abs/1905.12712
Lorazepam glucuronide,2TMS,#4	3685.2085	https://arxiv.org/abs/1905.12712
Lorazepam glucuronide,2TMS,#5	3678.92	https://arxiv.org/abs/1905.12712
Lorazepam glucuronide,2TMS,#6	3637.5803	https://arxiv.org/abs/1905.12712
Lorazepam glucuronide,2TMS,#7	3670.9797	https://arxiv.org/abs/1905.12712
Lorazepam glucuronide,2TMS,#8	3670.089	https://arxiv.org/abs/1905.12712
Lorazepam glucuronide,2TMS,#9	3692.5652	https://arxiv.org/abs/1905.12712
Lorazepam glucuronide,2TMS,#10	3662.7734	https://arxiv.org/abs/1905.12712
Lorazepam glucuronide,3TMS,#1	3647.5105	https://arxiv.org/abs/1905.12712
Lorazepam glucuronide,3TMS,#2	3608.067	https://arxiv.org/abs/1905.12712
Lorazepam glucuronide,3TMS,#3	3641.599	https://arxiv.org/abs/1905.12712
Lorazepam glucuronide,3TMS,#4	3626.002	https://arxiv.org/abs/1905.12712
Lorazepam glucuronide,3TMS,#5	3655.1824	https://arxiv.org/abs/1905.12712
Lorazepam glucuronide,3TMS,#6	3628.7876	https://arxiv.org/abs/1905.12712
Lorazepam glucuronide,3TMS,#7	3632.0964	https://arxiv.org/abs/1905.12712
Lorazepam glucuronide,3TMS,#8	3656.4888	https://arxiv.org/abs/1905.12712
Lorazepam glucuronide,3TMS,#9	3627.4578	https://arxiv.org/abs/1905.12712
Lorazepam glucuronide,3TMS,#10	3645.727	https://arxiv.org/abs/1905.12712
Lorazepam glucuronide,4TMS,#1	3645.396	https://arxiv.org/abs/1905.12712
Lorazepam glucuronide,4TMS,#2	3632.0693	https://arxiv.org/abs/1905.12712
Lorazepam glucuronide,4TMS,#3	3599.5334	https://arxiv.org/abs/1905.12712
Lorazepam glucuronide,4TMS,#4	3615.4219	https://arxiv.org/abs/1905.12712
Lorazepam glucuronide,4TMS,#5	3616.3774	https://arxiv.org/abs/1905.12712
Lorazepam glucuronide,5TMS,#1	3628.0447	https://arxiv.org/abs/1905.12712
Lorazepam glucuronide,1TBDMS,#1	3914.0374	https://arxiv.org/abs/1905.12712
Lorazepam glucuronide,1TBDMS,#2	3900.6194	https://arxiv.org/abs/1905.12712
Lorazepam glucuronide,1TBDMS,#3	3936.4778	https://arxiv.org/abs/1905.12712
Lorazepam glucuronide,1TBDMS,#4	3930.0596	https://arxiv.org/abs/1905.12712
Lorazepam glucuronide,1TBDMS,#5	3933.7441	https://arxiv.org/abs/1905.12712
Lorazepam glucuronide,2TBDMS,#1	3975.702	https://arxiv.org/abs/1905.12712
Lorazepam glucuronide,2TBDMS,#2	4008.7485	https://arxiv.org/abs/1905.12712
Lorazepam glucuronide,2TBDMS,#3	3990.7896	https://arxiv.org/abs/1905.12712
Lorazepam glucuronide,2TBDMS,#4	3998.544	https://arxiv.org/abs/1905.12712
Lorazepam glucuronide,2TBDMS,#5	4007.2014	https://arxiv.org/abs/1905.12712
Lorazepam glucuronide,2TBDMS,#6	3988.0154	https://arxiv.org/abs/1905.12712
Lorazepam glucuronide,2TBDMS,#7	3991.149	https://arxiv.org/abs/1905.12712
Lorazepam glucuronide,2TBDMS,#8	4003.9092	https://arxiv.org/abs/1905.12712
Lorazepam glucuronide,2TBDMS,#9	4007.8958	https://arxiv.org/abs/1905.12712
Lorazepam glucuronide,2TBDMS,#10	4003.4822	https://arxiv.org/abs/1905.12712
Lorazepam glucuronide,3TBDMS,#1	4094.5498	https://arxiv.org/abs/1905.12712
Lorazepam glucuronide,3TBDMS,#2	4058.5718	https://arxiv.org/abs/1905.12712
Lorazepam glucuronide,3TBDMS,#3	4072.5735	https://arxiv.org/abs/1905.12712
Lorazepam glucuronide,3TBDMS,#4	4059.1387	https://arxiv.org/abs/1905.12712
Lorazepam glucuronide,3TBDMS,#5	4089.624	https://arxiv.org/abs/1905.12712
Lorazepam glucuronide,3TBDMS,#6	4067.433	https://arxiv.org/abs/1905.12712
Lorazepam glucuronide,3TBDMS,#7	4084.6982	https://arxiv.org/abs/1905.12712
Lorazepam glucuronide,3TBDMS,#8	4093.4438	https://arxiv.org/abs/1905.12712
Lorazepam glucuronide,3TBDMS,#9	4070.1248	https://arxiv.org/abs/1905.12712
Lorazepam glucuronide,3TBDMS,#10	4085.4421	https://arxiv.org/abs/1905.12712

Spectra

GC-MS

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-056r-9510300000-16b3846fccaf60501474	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0fb9-4490114000-0132930a912b4ab57b34	2017-10-06	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-056r-9510300000-16b3846fccaf60501474	2021-09-05	View Spectrum

LC-MS/MS

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0092-0004900000-cacce09b0b75b4bb5897	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0219100000-0492d763d141fe60a515	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-4549000000-5a2a0dd7cdf6e564262e	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f6w-4804900000-49d70a30f9cc5117cfb2	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ugi-6907700000-cf867aaaec1e37518dbf	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000g-9641000000-f4eaacea70909c73f3e7	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002b-0001900000-693534d3136cdf377056	2021-09-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fsi-8329500000-82df087964c56606b52f	2021-09-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0159-8129000000-f1109fa7912083d7cd81	2021-09-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0002900000-9118738d1d1a6006b2df	2021-09-07	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0109400000-987c718dea1ae87e022f	2021-09-07	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0v00-0094000000-8b2755137336f03df32c	2021-09-07	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/Pathwhiz	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

56677

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

62966

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Lorazepam glucuronide (HMDB0041917)

MOL for HMDB0041917 (Lorazepam glucuronide)

3D MOL for HMDB0041917 (Lorazepam glucuronide)

3D SDF for HMDB0041917 (Lorazepam glucuronide)

3D-SDF for HMDB0041917 (Lorazepam glucuronide)

PDB for HMDB0041917 (Lorazepam glucuronide)

3D PDB for HMDB0041917 (Lorazepam glucuronide)

SMILES for HMDB0041917 (Lorazepam glucuronide)

INCHI for HMDB0041917 (Lorazepam glucuronide)

Structure for HMDB0041917 (Lorazepam glucuronide)

3D Structure for HMDB0041917 (Lorazepam glucuronide)

Collision Cross Sections

Retention Indices

Underivatized

Derivatized

GC-MS

LC-MS/MS