Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (8)transporters (1) Show 9 proteins XML

enzymes (8)transporters (1) Show 9 proteins

Show more...Show more...Show more...Show more...

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:49 UTC

Update Date

2022-03-07 02:51:39 UTC

HMDB ID

HMDB0014515

Secondary Accession Numbers

HMDB14515

Metabolite Identification

Common Name

Meprobamate

Description

A carbamate with hypnotic, sedative, and some muscle relaxant properties, although in therapeutic doses reduction of anxiety rather than a direct effect may be responsible for muscle relaxation. Meprobamate has been reported to have anticonvulsant actions against petit mal seizures, but not against grand mal seizures (which may be exacerbated). It is used in the treatment of anxiety disorders, and also for the short-term management of insomnia but has largely been superseded by the benzodiazepines. (From Martindale, The Extra Pharmacopoeia, 30th ed, p603) Meprobamate is a controlled substance in the U.S.

Structure

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

HMDB0014515
     RDKit          3D
Meprobamate
 33 32  0  0  0  0  0  0  0  0999 V2000
   -2.9076   -1.3678   -0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678   -1.9683    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4674   -1.0163    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0413   -0.0998   -0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4005   -0.9415   -1.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3188    0.4751   -0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.6103   -0.1706 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5588   -0.3736    0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4587   -1.4506    0.3413 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896    0.8165    0.4458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845    0.8851   -1.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5539    1.8456   -0.4848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0333    2.9247    0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8320    3.8093    0.9785 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942    3.1407    0.0436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0197   -0.3079    0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1781   -1.4559   -1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7278   -1.9552    0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3663   -2.7113   -0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7174   -2.6494    1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6639   -0.3502    1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4133   -1.6390    0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5169   -1.2881   -2.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0920   -1.7219   -1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9286   -0.2006   -2.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6682    1.1265   -1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511    0.8723    0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1833   -1.5433    1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4438   -2.2556   -0.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4719    1.3715   -2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8263    0.3263   -1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5224    3.4821    1.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6526    4.8308    0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  5 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  9 28  1  0
  9 29  1  0
 11 30  1  0
 11 31  1  0
 14 32  1  0
 14 33  1  0
M  END

371
  Mrv0541 02231214382D          

 15 14  0  0  0  0            999 V2000
    6.3799   -0.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -0.4529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3634   -1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384    1.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014515

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(C)(COC(N)=O)COC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H18N2O4/c1-3-4-9(2,5-14-7(10)12)6-15-8(11)13/h3-6H2,1-2H3,(H2,10,12)(H2,11,13)

> <INCHI_KEY>
NPPQSCRMBWNHMW-UHFFFAOYSA-N

> <FORMULA>
C9H18N2O4

> <MOLECULAR_WEIGHT>
218.2502

> <EXACT_MASS>
218.126657074

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.653083876522018

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(carbamoyloxy)methyl]-2-methylpentyl carbamate

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
0.9272528839999998

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.63114431855761

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.171696837219113

> <JCHEM_POLAR_SURFACE_AREA>
104.64

> <JCHEM_REFRACTIVITY>
53.03669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sowell

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014515
     RDKit          3D
Meprobamate
 33 32  0  0  0  0  0  0  0  0999 V2000
   -2.9076   -1.3678   -0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678   -1.9683    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4674   -1.0163    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0413   -0.0998   -0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4005   -0.9415   -1.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3188    0.4751   -0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.6103   -0.1706 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5588   -0.3736    0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4587   -1.4506    0.3413 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896    0.8165    0.4458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845    0.8851   -1.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5539    1.8456   -0.4848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0333    2.9247    0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8320    3.8093    0.9785 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942    3.1407    0.0436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0197   -0.3079    0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1781   -1.4559   -1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7278   -1.9552    0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3663   -2.7113   -0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7174   -2.6494    1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6639   -0.3502    1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4133   -1.6390    0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5169   -1.2881   -2.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0920   -1.7219   -1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9286   -0.2006   -2.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6682    1.1265   -1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511    0.8723    0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1833   -1.5433    1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4438   -2.2556   -0.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4719    1.3715   -2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8263    0.3263   -1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5224    3.4821    1.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6526    4.8308    0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  5 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  9 28  1  0
  9 29  1  0
 11 30  1  0
 11 31  1  0
 14 32  1  0
 14 33  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 371                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      11.909  -0.845   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       6.574  -0.845   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      13.243   1.465   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       5.241  -3.156   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      14.577  -0.845   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       3.907  -0.845   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       9.242  -0.845   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.472   0.488   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.576  -0.075   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.908  -1.615   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.012  -2.179   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.242   1.822   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.472   3.156   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.243  -0.075   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.241  -1.615   0.000  0.00  0.00           C+0
CONECT    1    9   14                                                       
CONECT    2   10   15                                                       
CONECT    3   14                                                            
CONECT    4   15                                                            
CONECT    5   14                                                            
CONECT    6   15                                                            
CONECT    7    8    9   10   11                                             
CONECT    8    7   12                                                       
CONECT    9    1    7                                                       
CONECT   10    2    7                                                       
CONECT   11    7                                                            
CONECT   12    8   13                                                       
CONECT   13   12                                                            
CONECT   14    1    3    5                                                  
CONECT   15    2    4    6                                                  
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0014515
HETATM    1  C1  UNL     1      -2.908  -1.368  -0.151  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.568  -1.968   0.123  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.467  -1.016   0.332  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.041  -0.100  -0.743  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.401  -0.942  -1.999  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.319   0.475  -0.302  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.250  -0.610  -0.171  1.00  0.00           O  
HETATM    8  C7  UNL     1       3.559  -0.374   0.217  1.00  0.00           C  
HETATM    9  N1  UNL     1       4.459  -1.451   0.341  1.00  0.00           N  
HETATM   10  O2  UNL     1       3.890   0.816   0.446  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.984   0.885  -1.276  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.554   1.846  -0.485  1.00  0.00           O  
HETATM   13  C9  UNL     1      -1.033   2.925   0.167  1.00  0.00           C  
HETATM   14  N2  UNL     1      -1.832   3.809   0.979  1.00  0.00           N  
HETATM   15  O4  UNL     1       0.194   3.141   0.044  1.00  0.00           O  
HETATM   16  H1  UNL     1      -3.020  -0.308   0.133  1.00  0.00           H  
HETATM   17  H2  UNL     1      -3.178  -1.456  -1.239  1.00  0.00           H  
HETATM   18  H3  UNL     1      -3.728  -1.955   0.378  1.00  0.00           H  
HETATM   19  H4  UNL     1      -1.366  -2.711  -0.694  1.00  0.00           H  
HETATM   20  H5  UNL     1      -1.717  -2.649   1.024  1.00  0.00           H  
HETATM   21  H6  UNL     1      -0.664  -0.350   1.241  1.00  0.00           H  
HETATM   22  H7  UNL     1       0.413  -1.639   0.716  1.00  0.00           H  
HETATM   23  H8  UNL     1      -0.517  -1.288  -2.502  1.00  0.00           H  
HETATM   24  H9  UNL     1       1.092  -1.722  -1.694  1.00  0.00           H  
HETATM   25  H10 UNL     1       0.929  -0.201  -2.633  1.00  0.00           H  
HETATM   26  H11 UNL     1       1.668   1.127  -1.082  1.00  0.00           H  
HETATM   27  H12 UNL     1       1.251   0.872   0.723  1.00  0.00           H  
HETATM   28  H13 UNL     1       5.183  -1.543   1.090  1.00  0.00           H  
HETATM   29  H14 UNL     1       4.444  -2.256  -0.350  1.00  0.00           H  
HETATM   30  H15 UNL     1      -0.472   1.372  -2.193  1.00  0.00           H  
HETATM   31  H16 UNL     1      -1.826   0.326  -1.786  1.00  0.00           H  
HETATM   32  H17 UNL     1      -2.522   3.482   1.663  1.00  0.00           H  
HETATM   33  H18 UNL     1      -1.653   4.831   0.815  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4   21   22
CONECT    4    5    6   11
CONECT    5   23   24   25
CONECT    6    7   26   27
CONECT    7    8
CONECT    8    9   10   10
CONECT    9   28   29
CONECT   11   12   30   31
CONECT   12   13
CONECT   13   14   15   15
CONECT   14   32   33
END

HMDB0014515
     RDKit          3D
Meprobamate
 33 32  0  0  0  0  0  0  0  0999 V2000
   -2.9076   -1.3678   -0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678   -1.9683    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4674   -1.0163    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0413   -0.0998   -0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4005   -0.9415   -1.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3188    0.4751   -0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.6103   -0.1706 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5588   -0.3736    0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4587   -1.4506    0.3413 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896    0.8165    0.4458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845    0.8851   -1.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5539    1.8456   -0.4848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0333    2.9247    0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8320    3.8093    0.9785 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942    3.1407    0.0436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0197   -0.3079    0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1781   -1.4559   -1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7278   -1.9552    0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3663   -2.7113   -0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7174   -2.6494    1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6639   -0.3502    1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4133   -1.6390    0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5169   -1.2881   -2.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0920   -1.7219   -1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9286   -0.2006   -2.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6682    1.1265   -1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511    0.8723    0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1833   -1.5433    1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4438   -2.2556   -0.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4719    1.3715   -2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8263    0.3263   -1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5224    3.4821    1.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6526    4.8308    0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  5 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  9 28  1  0
  9 29  1  0
 11 30  1  0
 11 31  1  0
 14 32  1  0
 14 33  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Equanil	Kegg
Miltown	Kegg
Meprobamic acid	Generator
DEA no. 2820	HMDB
Procarbamide	HMDB
Alter brand OF meprobamate	HMDB
Meprobamate alter brand	HMDB
Meprobamate kade brand	HMDB
Wallace brand 1 OF meprobamate	HMDB
Dapaz	HMDB
Méprobamate richard	HMDB
Tranmep	HMDB
Wallace brand 2 OF meprobamate	HMDB
Meprobamate richard brand	HMDB
Richard brand OF meprobamate	HMDB
Meprobamate wyeth brand	HMDB
Sanofi synthelabo brand OF meprobamate	HMDB
Reid rowell brand OF meprobamate	HMDB
Wyeth brand OF meprobamate	HMDB
Kade brand OF meprobamate	HMDB
Meprobamate reid-rowell brand	HMDB
Meprospan	HMDB
Reid-rowell brand OF meprobamate	HMDB
Visano	HMDB

Chemical Formula

C₉H₁₈N₂O₄

Average Molecular Weight

218.2502

Monoisotopic Molecular Weight

218.126657074

IUPAC Name

2-[(carbamoyloxy)methyl]-2-methylpentyl carbamate

Traditional Name

sowell

CAS Registry Number

57-53-4

SMILES

CCCC(C)(COC(N)=O)COC(N)=O

InChI Identifier

InChI=1S/C9H18N2O4/c1-3-4-9(2,5-14-7(10)12)6-15-8(11)13/h3-6H2,1-2H3,(H2,10,12)(H2,11,13)

InChI Key

NPPQSCRMBWNHMW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbamate esters. Carbamate esters are compounds containing an ester of carbamic acid with the general structure R2NC(=O)OR' (R' not H). They are esters of carbamic acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Carbamate esters

Alternative Parents

Substituents

Carbamic acid ester
Carbonic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0014515)

Source

Exogenous

Exogenous (HMDB: HMDB0014515)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Capecitabine Action Pathway (PathBank: SMP0000469)

Metabolic pathway

Capecitabine Metabolism Pathway (PathBank: SMP0000607)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	105 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2.47 g/L	Not Available
LogP	0.7	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.47 g/L	ALOGPS
logP	1.06	ALOGPS
logP	0.93	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	15.17	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	104.64 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	53.04 m³·mol⁻¹	ChemAxon
Polarizability	22.65 Å³	ChemAxon
Number of Rings	0	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
DarkChem	[M+H]+	149.901	31661259
DarkChem	[M-H]-	146.358	31661259
DeepCCS	[M+H]+	155.6	30932474
DeepCCS	[M-H]-	152.386	30932474
DeepCCS	[M-2H]-	188.673	30932474
DeepCCS	[M+Na]+	164.415	30932474
AllCCS	[M+H]+	151.8	32859911
AllCCS	[M+H-H2O]+	148.3	32859911
AllCCS	[M+NH4]+	155.0	32859911
AllCCS	[M+Na]+	156.0	32859911
AllCCS	[M-H]-	149.5	32859911
AllCCS	[M+Na-2H]-	150.7	32859911
AllCCS	[M+HCOO]-	152.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Meprobamate	CCCC(C)(COC(N)=O)COC(N)=O	2503.5	Standard polar	33892256
Meprobamate	CCCC(C)(COC(N)=O)COC(N)=O	1695.0	Standard non polar	33892256
Meprobamate	CCCC(C)(COC(N)=O)COC(N)=O	1788.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Meprobamate,1TMS,isomer #1	CCCC(C)(COC(N)=O)COC(=O)N[Si](C)(C)C	1902.1	Semi standard non polar	33892256
Meprobamate,1TMS,isomer #1	CCCC(C)(COC(N)=O)COC(=O)N[Si](C)(C)C	1827.7	Standard non polar	33892256
Meprobamate,1TMS,isomer #1	CCCC(C)(COC(N)=O)COC(=O)N[Si](C)(C)C	3000.8	Standard polar	33892256
Meprobamate,2TMS,isomer #1	CCCC(C)(COC(=O)N[Si](C)(C)C)COC(=O)N[Si](C)(C)C	2001.8	Semi standard non polar	33892256
Meprobamate,2TMS,isomer #1	CCCC(C)(COC(=O)N[Si](C)(C)C)COC(=O)N[Si](C)(C)C	1986.5	Standard non polar	33892256
Meprobamate,2TMS,isomer #1	CCCC(C)(COC(=O)N[Si](C)(C)C)COC(=O)N[Si](C)(C)C	2425.2	Standard polar	33892256
Meprobamate,2TMS,isomer #2	CCCC(C)(COC(N)=O)COC(=O)N([Si](C)(C)C)[Si](C)(C)C	1998.0	Semi standard non polar	33892256
Meprobamate,2TMS,isomer #2	CCCC(C)(COC(N)=O)COC(=O)N([Si](C)(C)C)[Si](C)(C)C	1933.9	Standard non polar	33892256
Meprobamate,2TMS,isomer #2	CCCC(C)(COC(N)=O)COC(=O)N([Si](C)(C)C)[Si](C)(C)C	2815.9	Standard polar	33892256
Meprobamate,3TMS,isomer #1	CCCC(C)(COC(=O)N[Si](C)(C)C)COC(=O)N([Si](C)(C)C)[Si](C)(C)C	2062.6	Semi standard non polar	33892256
Meprobamate,3TMS,isomer #1	CCCC(C)(COC(=O)N[Si](C)(C)C)COC(=O)N([Si](C)(C)C)[Si](C)(C)C	2056.9	Standard non polar	33892256
Meprobamate,3TMS,isomer #1	CCCC(C)(COC(=O)N[Si](C)(C)C)COC(=O)N([Si](C)(C)C)[Si](C)(C)C	2231.9	Standard polar	33892256
Meprobamate,4TMS,isomer #1	CCCC(C)(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)COC(=O)N([Si](C)(C)C)[Si](C)(C)C	2111.5	Semi standard non polar	33892256
Meprobamate,4TMS,isomer #1	CCCC(C)(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)COC(=O)N([Si](C)(C)C)[Si](C)(C)C	2157.5	Standard non polar	33892256
Meprobamate,4TMS,isomer #1	CCCC(C)(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)COC(=O)N([Si](C)(C)C)[Si](C)(C)C	2074.9	Standard polar	33892256
Meprobamate,1TBDMS,isomer #1	CCCC(C)(COC(N)=O)COC(=O)N[Si](C)(C)C(C)(C)C	2134.7	Semi standard non polar	33892256
Meprobamate,1TBDMS,isomer #1	CCCC(C)(COC(N)=O)COC(=O)N[Si](C)(C)C(C)(C)C	2025.7	Standard non polar	33892256
Meprobamate,1TBDMS,isomer #1	CCCC(C)(COC(N)=O)COC(=O)N[Si](C)(C)C(C)(C)C	2991.4	Standard polar	33892256
Meprobamate,2TBDMS,isomer #1	CCCC(C)(COC(=O)N[Si](C)(C)C(C)(C)C)COC(=O)N[Si](C)(C)C(C)(C)C	2456.1	Semi standard non polar	33892256
Meprobamate,2TBDMS,isomer #1	CCCC(C)(COC(=O)N[Si](C)(C)C(C)(C)C)COC(=O)N[Si](C)(C)C(C)(C)C	2295.0	Standard non polar	33892256
Meprobamate,2TBDMS,isomer #1	CCCC(C)(COC(=O)N[Si](C)(C)C(C)(C)C)COC(=O)N[Si](C)(C)C(C)(C)C	2539.5	Standard polar	33892256
Meprobamate,2TBDMS,isomer #2	CCCC(C)(COC(N)=O)COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2445.4	Semi standard non polar	33892256
Meprobamate,2TBDMS,isomer #2	CCCC(C)(COC(N)=O)COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2344.5	Standard non polar	33892256
Meprobamate,2TBDMS,isomer #2	CCCC(C)(COC(N)=O)COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2814.5	Standard polar	33892256
Meprobamate,3TBDMS,isomer #1	CCCC(C)(COC(=O)N[Si](C)(C)C(C)(C)C)COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2722.6	Semi standard non polar	33892256
Meprobamate,3TBDMS,isomer #1	CCCC(C)(COC(=O)N[Si](C)(C)C(C)(C)C)COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2554.2	Standard non polar	33892256
Meprobamate,3TBDMS,isomer #1	CCCC(C)(COC(=O)N[Si](C)(C)C(C)(C)C)COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2513.4	Standard polar	33892256
Meprobamate,4TBDMS,isomer #1	CCCC(C)(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2940.7	Semi standard non polar	33892256
Meprobamate,4TBDMS,isomer #1	CCCC(C)(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2831.2	Standard non polar	33892256
Meprobamate,4TBDMS,isomer #1	CCCC(C)(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2494.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Meprobamate EI-B (Non-derivatized)	splash10-053u-9100000000-d890d15ca6738ce72f60	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Meprobamate EI-B (Non-derivatized)	splash10-053u-9100000000-d890d15ca6738ce72f60	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Meprobamate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9300000000-825aaefb8c418b2efba2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Meprobamate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Meprobamate 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Meprobamate LC-ESI-QTOF , positive-QTOF	splash10-0a4i-1900000000-8dd8e00d9af9bce5cd26	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Meprobamate LC-ESI-QTOF , positive-QTOF	splash10-052b-9100000000-c21398e92cac7b48f567	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Meprobamate LC-ESI-QTOF , positive-QTOF	splash10-0a4i-9000000000-dd49a24a00b896129dbb	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Meprobamate LC-ESI-QTOF , positive-QTOF	splash10-0a4i-9000000000-c537c5c82280244f0974	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Meprobamate LC-ESI-QTOF , positive-QTOF	splash10-0a4i-9000000000-f351c8e0d2b10b45fdc9	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Meprobamate 20V, Positive-QTOF	splash10-052b-9100000000-353e329af17fdea1fe11	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Meprobamate 50V, Positive-QTOF	splash10-0a4i-9000000000-f351c8e0d2b10b45fdc9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Meprobamate 35V, Positive-QTOF	splash10-0a4i-9100000000-06d1583af444a66f06a6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Meprobamate 20V, Positive-QTOF	splash10-052b-9100000000-c21398e92cac7b48f567	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Meprobamate 10V, Positive-QTOF	splash10-0a4i-1900000000-8dd8e00d9af9bce5cd26	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Meprobamate 30V, Positive-QTOF	splash10-0a4i-9000000000-dd49a24a00b896129dbb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Meprobamate 40V, Positive-QTOF	splash10-0a4i-9000000000-c537c5c82280244f0974	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Meprobamate 10V, Positive-QTOF	splash10-014i-2390000000-a65c0efdab5910621389	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Meprobamate 20V, Positive-QTOF	splash10-05mo-7920000000-fa1a6af828f9e30ea863	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Meprobamate 40V, Positive-QTOF	splash10-0006-9300000000-6c3c492ff4f56df35223	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Meprobamate 10V, Negative-QTOF	splash10-0006-9110000000-8eddafdbe10b84364ba7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Meprobamate 20V, Negative-QTOF	splash10-0006-9000000000-e4ee5bd6d8f75f6b65f3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Meprobamate 40V, Negative-QTOF	splash10-0006-9000000000-bff1b038d3e9b7bb7e66	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Meprobamate 10V, Negative-QTOF	splash10-0fyo-5920000000-1571111c2e644492b2b0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Meprobamate 20V, Negative-QTOF	splash10-01si-5900000000-f6410fb88e2d59529dfe	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Meprobamate 40V, Negative-QTOF	splash10-01ox-9200000000-d12d6480357bf7a6b096	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Meprobamate 10V, Positive-QTOF	splash10-052b-9810000000-801cf45e01a3599d3dc8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Meprobamate 20V, Positive-QTOF	splash10-0002-9300000000-838b738f0c6ecba6d36f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Meprobamate 40V, Positive-QTOF	splash10-01po-9000000000-238824ddc0f52f3b70fb	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Capecitabine Action Pathway		Not Available
Capecitabine Metabolism Pathway		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00371	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00371	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00371

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3924

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Meprobamate

METLIN ID

Not Available

PubChem Compound

4064

PDB ID

Not Available

ChEBI ID

199389

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

Enzymes

Enzyme Details

1. Cytochrome P450 2C19

General function:: Involved in monooxygenase activity
Specific function:: Responsible for the metabolism of a number of therapeutic agents such as the anticonvulsant drug S-mephenytoin, omeprazole, proguanil, certain barbiturates, diazepam, propranolol, citalopram and imipramine.
Gene Name:: CYP2C19
Uniprot ID:: P33261
Molecular weight:: 55944.565

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

2. Cytochrome P450 2E1

General function:: Involved in monooxygenase activity
Specific function:: Metabolizes several precarcinogens, drugs, and solvents to reactive metabolites. Inactivates a number of drugs and xenobiotics and also bioactivates many xenobiotic substrates to their hepatotoxic or carcinogenic forms.
Gene Name:: CYP2E1
Uniprot ID:: P05181
Molecular weight:: 56848.42

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

3. Gamma-aminobutyric acid receptor subunit alpha-1

General function:: Involved in ion transport
Specific function:: GABA, the major inhibitory neurotransmitter in the vertebrate brain, mediates neuronal inhibition by binding to the GABA/benzodiazepine receptor and opening an integral chloride channel
Gene Name:: GABRA1
Uniprot ID:: P14867
Molecular weight:: 51801.4

References

Rho JM, Donevan SD, Rogawski MA: Barbiturate-like actions of the propanediol dicarbamates felbamate and meprobamate. J Pharmacol Exp Ther. 1997 Mar;280(3):1383-91. [PubMed:9067327 ]
Gonzalez LA, Gatch MB, Taylor CM, Bell-Horner CL, Forster MJ, Dillon GH: Carisoprodol-mediated modulation of GABAA receptors: in vitro and in vivo studies. J Pharmacol Exp Ther. 2009 May;329(2):827-37. doi: 10.1124/jpet.109.151142. Epub 2009 Feb 24. [PubMed:19244096 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

Enzyme Details

4. Gamma-aminobutyric acid receptor subunit alpha-2

General function:: Involved in ion transport
Specific function:: GABA, the major inhibitory neurotransmitter in the vertebrate brain, mediates neuronal inhibition by binding to the GABA/benzodiazepine receptor and opening an integral chloride channel
Gene Name:: GABRA2
Uniprot ID:: P47869
Molecular weight:: 51325.9

References

Rho JM, Donevan SD, Rogawski MA: Barbiturate-like actions of the propanediol dicarbamates felbamate and meprobamate. J Pharmacol Exp Ther. 1997 Mar;280(3):1383-91. [PubMed:9067327 ]
Gonzalez LA, Gatch MB, Taylor CM, Bell-Horner CL, Forster MJ, Dillon GH: Carisoprodol-mediated modulation of GABAA receptors: in vitro and in vivo studies. J Pharmacol Exp Ther. 2009 May;329(2):827-37. doi: 10.1124/jpet.109.151142. Epub 2009 Feb 24. [PubMed:19244096 ]

Enzyme Details

5. Gamma-aminobutyric acid receptor subunit alpha-3

General function:: Involved in ion transport
Specific function:: GABA, the major inhibitory neurotransmitter in the vertebrate brain, mediates neuronal inhibition by binding to the GABA/benzodiazepine receptor and opening an integral chloride channel
Gene Name:: GABRA3
Uniprot ID:: P34903
Molecular weight:: 55164.1

References

Rho JM, Donevan SD, Rogawski MA: Barbiturate-like actions of the propanediol dicarbamates felbamate and meprobamate. J Pharmacol Exp Ther. 1997 Mar;280(3):1383-91. [PubMed:9067327 ]
Gonzalez LA, Gatch MB, Taylor CM, Bell-Horner CL, Forster MJ, Dillon GH: Carisoprodol-mediated modulation of GABAA receptors: in vitro and in vivo studies. J Pharmacol Exp Ther. 2009 May;329(2):827-37. doi: 10.1124/jpet.109.151142. Epub 2009 Feb 24. [PubMed:19244096 ]

Enzyme Details

6. Gamma-aminobutyric acid receptor subunit alpha-4

General function:: Involved in ion transport
Specific function:: GABA, the major inhibitory neurotransmitter in the vertebrate brain, mediates neuronal inhibition by binding to the GABA/benzodiazepine receptor and opening an integral chloride channel
Gene Name:: GABRA4
Uniprot ID:: P48169
Molecular weight:: 61622.6

References

Rho JM, Donevan SD, Rogawski MA: Barbiturate-like actions of the propanediol dicarbamates felbamate and meprobamate. J Pharmacol Exp Ther. 1997 Mar;280(3):1383-91. [PubMed:9067327 ]
Gonzalez LA, Gatch MB, Taylor CM, Bell-Horner CL, Forster MJ, Dillon GH: Carisoprodol-mediated modulation of GABAA receptors: in vitro and in vivo studies. J Pharmacol Exp Ther. 2009 May;329(2):827-37. doi: 10.1124/jpet.109.151142. Epub 2009 Feb 24. [PubMed:19244096 ]

Enzyme Details

7. Gamma-aminobutyric acid receptor subunit alpha-5

General function:: Involved in ion transport
Specific function:: GABA, the major inhibitory neurotransmitter in the vertebrate brain, mediates neuronal inhibition by binding to the GABA/benzodiazepine receptor and opening an integral chloride channel
Gene Name:: GABRA5
Uniprot ID:: P31644
Molecular weight:: 52145.6

References

Rho JM, Donevan SD, Rogawski MA: Barbiturate-like actions of the propanediol dicarbamates felbamate and meprobamate. J Pharmacol Exp Ther. 1997 Mar;280(3):1383-91. [PubMed:9067327 ]
Gonzalez LA, Gatch MB, Taylor CM, Bell-Horner CL, Forster MJ, Dillon GH: Carisoprodol-mediated modulation of GABAA receptors: in vitro and in vivo studies. J Pharmacol Exp Ther. 2009 May;329(2):827-37. doi: 10.1124/jpet.109.151142. Epub 2009 Feb 24. [PubMed:19244096 ]

Enzyme Details

8. Gamma-aminobutyric acid receptor subunit alpha-6

General function:: Involved in ion transport
Specific function:: GABA, the major inhibitory neurotransmitter in the vertebrate brain, mediates neuronal inhibition by binding to the GABA/benzodiazepine receptor and opening an integral chloride channel
Gene Name:: GABRA6
Uniprot ID:: Q16445
Molecular weight:: 51023.7

References

Rho JM, Donevan SD, Rogawski MA: Barbiturate-like actions of the propanediol dicarbamates felbamate and meprobamate. J Pharmacol Exp Ther. 1997 Mar;280(3):1383-91. [PubMed:9067327 ]
Gonzalez LA, Gatch MB, Taylor CM, Bell-Horner CL, Forster MJ, Dillon GH: Carisoprodol-mediated modulation of GABAA receptors: in vitro and in vivo studies. J Pharmacol Exp Ther. 2009 May;329(2):827-37. doi: 10.1124/jpet.109.151142. Epub 2009 Feb 24. [PubMed:19244096 ]

Transporters

Enzyme Details

1. Multidrug resistance protein 1

General function:: Involved in ATP binding
Specific function:: Energy-dependent efflux pump responsible for decreased drug accumulation in multidrug-resistant cells
Gene Name:: ABCB1
Uniprot ID:: P08183
Molecular weight:: 141477.3

References

Mahar Doan KM, Humphreys JE, Webster LO, Wring SA, Shampine LJ, Serabjit-Singh CJ, Adkison KK, Polli JW: Passive permeability and P-glycoprotein-mediated efflux differentiate central nervous system (CNS) and non-CNS marketed drugs. J Pharmacol Exp Ther. 2002 Dec;303(3):1029-37. [PubMed:12438524 ]

Showing metabocard for Meprobamate (HMDB0014515)

MOL for HMDB0014515 (Meprobamate)

3D MOL for HMDB0014515 (Meprobamate)

3D SDF for HMDB0014515 (Meprobamate)

3D-SDF for HMDB0014515 (Meprobamate)

PDB for HMDB0014515 (Meprobamate)

3D PDB for HMDB0014515 (Meprobamate)

SMILES for HMDB0014515 (Meprobamate)

INCHI for HMDB0014515 (Meprobamate)

Structure for HMDB0014515 (Meprobamate)

3D Structure for HMDB0014515 (Meprobamate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

References

References

References

References

References

References

References

References

Transporters

References