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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2022-09-09 19:46:13 UTC

Update Date

2022-09-22 18:34:40 UTC

HMDB ID

HMDB0341219

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1'-Hydroxymidazolam beta-D-glucuronide

Description

1'-Hydroxymidazolam beta-D-glucuronide, also known as 1'-OH MDZ glucuronide, belongs to the class of organic compounds known as imidazo[1,5-a][1,4]benzodiazepines. Imidazo[1,5-a][1,4]benzodiazepines are compounds containing an imidazole ring and a 1,4-benzodiazepine ring system, both sharing one nitrogen atom. 1'-Hydroxymidazolam beta-D-glucuronide is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 1'-Hydroxymidazolam beta-D-glucuronide.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309092222242D          

 41 45  0  0  1  0            999 V2000
    2.0852   -3.1440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9037   -3.2473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5839   -2.4868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7654   -2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456   -1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423   -1.4348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732   -0.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337   -0.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4857    0.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2145    0.9047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9712    0.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5956    1.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409    1.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654    2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    2.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9992    1.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748    0.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5295    0.0336    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1860   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972   -0.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0283   -1.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8483   -1.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3371   -1.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1571   -1.1582    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0060   -0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8728   -0.9173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7222   -3.3506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -4.1111    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3618   -4.8716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605   -4.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3592   -3.5571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1803   -4.9748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5433   -4.7683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0446   -5.4255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8631   -5.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7248   -4.6650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9063   -4.5617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2261   -5.3222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050   -3.9045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2235   -4.0078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5865   -3.8012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
  5 26  1  0  0  0  0
  8 26  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  6  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  1  0  0  0
 33 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  6  0  0  0
 36 39  1  0  0  0  0
  2 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  6  0  0  0
M  END


  Mrv1652309092222242D          

 41 45  0  0  1  0            999 V2000
    2.0852   -3.1440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9037   -3.2473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5839   -2.4868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7654   -2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456   -1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423   -1.4348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732   -0.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337   -0.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4857    0.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2145    0.9047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9712    0.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5956    1.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409    1.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654    2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    2.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9992    1.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748    0.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5295    0.0336    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1860   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972   -0.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0283   -1.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8483   -1.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3371   -1.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1571   -1.1582    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0060   -0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8728   -0.9173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7222   -3.3506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -4.1111    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3618   -4.8716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605   -4.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3592   -3.5571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1803   -4.9748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5433   -4.7683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0446   -5.4255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8631   -5.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7248   -4.6650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9063   -4.5617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2261   -5.3222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050   -3.9045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2235   -4.0078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5865   -3.8012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
  5 26  1  0  0  0  0
  8 26  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  6  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  1  0  0  0
 33 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  6  0  0  0
 36 39  1  0  0  0  0
  2 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0341219

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(OCC2=NC=C3CN=C(C4=CC=CC=C4F)C4=C(C=CC(Cl)=C4)N23)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C24H21ClFN3O7/c25-11-5-6-16-14(7-11)18(13-3-1-2-4-15(13)26)28-9-12-8-27-17(29(12)16)10-35-24-21(32)19(30)20(31)22(36-24)23(33)34/h1-8,19-22,24,30-32H,9-10H2,(H,33,34)/t19-,20-,21+,22-,24+/m0/s1

> <INCHI_KEY>
ICIUMXQTLQXWGL-QMDPOKHVSA-N

> <FORMULA>
C24H21ClFN3O7

> <MOLECULAR_WEIGHT>
517.89

> <EXACT_MASS>
517.1052059

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
49.84677354513255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[12-chloro-9-(2-fluorophenyl)-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaen-3-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
0.357634709384446

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.227389860264298

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9294164370263918

> <JCHEM_PKA_STRONGEST_BASIC>
4.992184432013875

> <JCHEM_POLAR_SURFACE_AREA>
146.63

> <JCHEM_REFRACTIVITY>
133.41260000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[12-chloro-9-(2-fluorophenyl)-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaen-3-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  H   UNK     0       3.892  -5.869   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       5.420  -6.062   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.823  -4.642   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.295  -4.449   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.698  -3.030   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.199  -2.678   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.070  -1.144   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.490  -0.547   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.773   0.967   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       4.134   1.689   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       5.546   1.075   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.712   2.082   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.423   3.594   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.589   4.601   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.043   4.095   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.332   2.582   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.166   1.575   0.000  0.00  0.00           C+0
HETATM   18  F   UNK     0       8.455   0.063   0.000  0.00  0.00           F+0
HETATM   19  C   UNK     0       5.947  -0.412   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.035  -1.652   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.653  -3.063   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.184  -3.233   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.096  -1.992   0.000  0.00  0.00           C+0
HETATM   24 Cl   UNK     0       9.627  -2.162   0.000  0.00  0.00          Cl+0
HETATM   25  C   UNK     0       7.478  -0.581   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       3.496  -1.712   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0       6.948  -6.254   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.545  -7.674   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0       8.142  -9.094   0.000  0.00  0.00           H+0
HETATM   30  C   UNK     0       9.073  -7.867   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.004  -6.640   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.670  -9.286   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.614  -8.901   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0       5.683 -10.128   0.000  0.00  0.00           H+0
HETATM   35  O   UNK     0       7.211 -10.320   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.086  -8.708   0.000  0.00  0.00           C+0
HETATM   37  H   UNK     0       3.558  -8.515   0.000  0.00  0.00           H+0
HETATM   38  O   UNK     0       4.155  -9.935   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.489  -7.288   0.000  0.00  0.00           C+0
HETATM   40  H   UNK     0       6.017  -7.481   0.000  0.00  0.00           H+0
HETATM   41  O   UNK     0       2.961  -7.096   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   27   39                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   26                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   26                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   19                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17                                                            
CONECT   19   11   20   25                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   19                                                       
CONECT   26   20    5    8                                                  
CONECT   27    2   28                                                       
CONECT   28   27   29   30   33                                             
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   28   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36    2   40   41                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1'-Hydroxymidazolam-glucuronide	ChEBI
1'-OH MDZ Glucuronide	ChEBI
1-Hydroxymethylmidazolam glucuronide	ChEBI
1-Hydroxymidazolam glucuronide	ChEBI
MDZ-Glucuronide	ChEBI
1'-Hydroxymidazolam b-D-glucuronide	Generator
1'-Hydroxymidazolam β-D-glucuronide	Generator

Chemical Formula

C₂₄H₂₁ClFN₃O₇

Average Molecular Weight

517.89

Monoisotopic Molecular Weight

517.1052059

IUPAC Name

(2S,3S,4S,5R,6R)-6-{[12-chloro-9-(2-fluorophenyl)-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaen-3-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6R)-6-{[12-chloro-9-(2-fluorophenyl)-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaen-3-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]1(OCC2=NC=C3CN=C(C4=CC=CC=C4F)C4=C(C=CC(Cl)=C4)N23)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

InChI Identifier

InChI=1S/C24H21ClFN3O7/c25-11-5-6-16-14(7-11)18(13-3-1-2-4-15(13)26)28-9-12-8-27-17(29(12)16)10-35-24-21(32)19(30)20(31)22(36-24)23(33)34/h1-8,19-22,24,30-32H,9-10H2,(H,33,34)/t19-,20-,21+,22-,24+/m0/s1

InChI Key

ICIUMXQTLQXWGL-QMDPOKHVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as imidazo[1,5-a][1,4]benzodiazepines. Imidazo[1,5-a][1,4]benzodiazepines are compounds containing an imidazole ring and a 1,4-benzodiazepine ring system, both sharing one nitrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodiazepines

Sub Class

1,4-benzodiazepines

Direct Parent

Imidazo[1,5-a][1,4]benzodiazepines

Alternative Parents

Substituents

1-o-glucuronide
O-glucuronide
Imidazo[1,5-a][1,4]benzodiazepine
Glucuronic acid or derivatives
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Para-diazepine
Halobenzene
Beta-hydroxy acid
Fluorobenzene
Aryl chloride
Aryl fluoride
Aryl halide
Benzenoid
Monocyclic benzene moiety
Pyran
Oxane
Hydroxy acid
Monosaccharide
N-substituted imidazole
Azole
Imidazole
Heteroaromatic compound
Secondary alcohol
Ketimine
Oxacycle
Azacycle
Carboxylic acid derivative
Carboxylic acid
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Acetal
Monocarboxylic acid or derivatives
Organic oxygen compound
Alcohol
Carbonyl group
Organochloride
Organopnictogen compound
Organic nitrogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Organofluoride
Imine
Hydrocarbon derivative
Organohalogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.36	ChemAxon
pKa (Strongest Acidic)	2.93	ChemAxon
pKa (Strongest Basic)	4.99	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	146.63 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	133.41 m³·mol⁻¹	ChemAxon
Polarizability	49.85 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Retention Times

Not Available

Predicted Kovats Retention Indices

Not Available

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

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

117883

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

133640

PDB ID

Not Available

ChEBI ID

145334

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

Simon-Manso Y, Marupaka R, Yan X, Liang Y, Telu KH, Mirokhin Y, Stein SE: Mass Spectrometry Fingerprints of Small-Molecule Metabolites in Biofluids: Building a Spectral Library of Recurrent Spectra for Urine Analysis. Anal Chem. 2019 Sep 17;91(18):12021-12029. doi: 10.1021/acs.analchem.9b02977. Epub 2019 Aug 30. [PubMed:31424920 ]

Showing metabocard for 1'-Hydroxymidazolam beta-D-glucuronide (HMDB0341219)

MOL for HMDB0341219 (1'-Hydroxymidazolam beta-D-glucuronide)

3D MOL for HMDB0341219 (1'-Hydroxymidazolam beta-D-glucuronide)

3D SDF for HMDB0341219 (1'-Hydroxymidazolam beta-D-glucuronide)

3D-SDF for HMDB0341219 (1'-Hydroxymidazolam beta-D-glucuronide)

PDB for HMDB0341219 (1'-Hydroxymidazolam beta-D-glucuronide)

3D PDB for HMDB0341219 (1'-Hydroxymidazolam beta-D-glucuronide)

SMILES for HMDB0341219 (1'-Hydroxymidazolam beta-D-glucuronide)

INCHI for HMDB0341219 (1'-Hydroxymidazolam beta-D-glucuronide)

Structure for HMDB0341219 (1'-Hydroxymidazolam beta-D-glucuronide)

3D Structure for HMDB0341219 (1'-Hydroxymidazolam beta-D-glucuronide)

Predicted Retention Times

Predicted Kovats Retention Indices