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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (25) Show 25 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:49 UTC

Update Date

2021-09-14 14:58:19 UTC

HMDB ID

HMDB0014376

Secondary Accession Numbers

HMDB14376

Metabolite Identification

Common Name

Temazepam

Description

Temazepam is only found in individuals that have used or taken this drug. It is a benzodiazepine that acts as a gamma-aminobutyric acid modulator and anti-anxiety agent. [PubChem]Benzodiazepines bind nonspecifically to benzodiazepine receptors, which affects muscle relaxation, anticonvulsant activity, motor coordination, and memory. As benzodiazepine receptors are thought to be coupled to gamma-aminobutyric acid-A (GABA_A) receptors, this enhances the effects of GABA by increasing GABA affinity for the GABA receptor. Binding of the inhibitory neurotransmitter GABA to the site opens the chloride channel, resulting in a hyperpolarized cell membrane that prevents further excitation of the cell.

Structure

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

HMDB0259493
     RDKit          3D
(R)-Temazepam
 34 36  0  0  0  0  0  0  0  0999 V2000
   -3.7255    0.1548   -0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5950    0.0737    0.0970 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5189   -0.8527    1.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4575   -1.6585    1.2621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4790   -0.9943    2.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7284   -2.1742    2.9297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1423   -1.0971    1.6419 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4301   -0.3805    0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561   -0.7044    0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3934   -1.7116    1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143   -2.2452    0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2465   -1.7502   -0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6505   -0.7643   -1.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233   -0.2575   -0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723    0.8195    0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7325    1.8457   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2883    3.0003   -0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4683    4.2692   -0.8937 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0516    3.1762   -0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9576    2.1679   -0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099    0.9995   -0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2028   -0.8428   -0.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4032    0.3750   -1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5120    0.8568   -0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4889   -0.1507    2.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856   -2.8914    2.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9129   -2.1271    1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0754   -3.0369    1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2151   -2.1632   -0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1935   -0.3933   -2.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9911    0.4664   -1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7512    1.6820    0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4003    4.1083   -1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0116    2.2003   -0.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21  2  1  0
 14  9  1  0
 21 15  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  5 25  1  0
  6 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
 16 32  1  0
 19 33  1  0
 20 34  1  0
M  END

231
  Mrv0541 02231214322D          

 21 23  0  0  1  0            999 V2000
    2.8172   -2.3783    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1516    2.3401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6107    2.3401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543    0.9518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080    0.9518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3811   -0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245    0.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7936    1.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9687    1.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7694   -0.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4586   -1.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9205   -0.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523   -1.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9781   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5374   -0.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1824   -0.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2915   -1.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0595   -1.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014376

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3

> <INCHI_KEY>
SEQDDYPDSLOBDC-UHFFFAOYSA-N

> <FORMULA>
C16H13ClN2O2

> <MOLECULAR_WEIGHT>
300.74

> <EXACT_MASS>
300.066555377

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.321185781972662

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-3-hydroxy-1-methyl-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
2.7873468803333337

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.676492661664243

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3993224777863982

> <JCHEM_POLAR_SURFACE_AREA>
52.9

> <JCHEM_REFRACTIVITY>
81.01030000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
temazepam

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259493
     RDKit          3D
(R)-Temazepam
 34 36  0  0  0  0  0  0  0  0999 V2000
   -3.7255    0.1548   -0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5950    0.0737    0.0970 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5189   -0.8527    1.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4575   -1.6585    1.2621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4790   -0.9943    2.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7284   -2.1742    2.9297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1423   -1.0971    1.6419 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4301   -0.3805    0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561   -0.7044    0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3934   -1.7116    1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143   -2.2452    0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2465   -1.7502   -0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6505   -0.7643   -1.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233   -0.2575   -0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723    0.8195    0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7325    1.8457   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2883    3.0003   -0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4683    4.2692   -0.8937 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0516    3.1762   -0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9576    2.1679   -0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099    0.9995   -0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2028   -0.8428   -0.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4032    0.3750   -1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5120    0.8568   -0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4889   -0.1507    2.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856   -2.8914    2.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9129   -2.1271    1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0754   -3.0369    1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2151   -2.1632   -0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1935   -0.3933   -2.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9911    0.4664   -1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7512    1.6820    0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4003    4.1083   -1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0116    2.2003   -0.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21  2  1  0
 14  9  1  0
 21 15  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  5 25  1  0
  6 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
 16 32  1  0
 19 33  1  0
 20 34  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 231                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1 Cl   UNK     0       5.259  -4.439   0.000  0.00  0.00          Cl+0
HETATM    2  O   UNK     0       7.750   4.368   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       4.873   4.368   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       4.581   1.777   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       8.042   1.777   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       4.924   0.275   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.311  -0.393   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.699   0.275   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.081   2.981   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.542   2.981   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.903  -0.685   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.456  -1.990   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.585  -0.608   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.080   2.119   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.138  -2.904   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.692  -2.208   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.336  -0.122   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.673  -2.208   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.540  -1.082   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.877  -3.168   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.311  -2.605   0.000  0.00  0.00           C+0
CONECT    1   15                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4    6   10   14                                                  
CONECT    5    8    9                                                       
CONECT    6    4    7   13                                                  
CONECT    7    6    8   12                                                  
CONECT    8    5    7   11                                                  
CONECT    9    2    5   10                                                  
CONECT   10    3    4    9                                                  
CONECT   11    8   17   18                                                  
CONECT   12    7   15                                                       
CONECT   13    6   16                                                       
CONECT   14    4                                                            
CONECT   15    1   12   16                                                  
CONECT   16   13   15                                                       
CONECT   17   11   19                                                       
CONECT   18   11   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   21                                                       
CONECT   21   19   20                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

COMPND    HMDB0014376
HETATM    1  C1  UNL     1      -3.433   0.239   1.897  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.446  -0.231   0.972  1.00  0.00           N  
HETATM    3  C2  UNL     1      -2.255  -1.640   0.751  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.853  -2.397   1.542  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.416  -2.297  -0.328  1.00  0.00           C  
HETATM    6  O2  UNL     1      -1.389  -3.645  -0.103  1.00  0.00           O  
HETATM    7  N2  UNL     1      -0.060  -1.796  -0.264  1.00  0.00           N  
HETATM    8  C4  UNL     1       0.435  -0.573  -0.216  1.00  0.00           C  
HETATM    9  C5  UNL     1       1.859  -0.433  -0.148  1.00  0.00           C  
HETATM   10  C6  UNL     1       2.581   0.695   0.044  1.00  0.00           C  
HETATM   11  C7  UNL     1       3.974   0.761   0.014  1.00  0.00           C  
HETATM   12  C8  UNL     1       4.679  -0.394  -0.224  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.999  -1.573  -0.425  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.612  -1.595  -0.388  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.443   0.589  -0.314  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.154   1.580  -1.053  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.523   2.778  -1.190  1.00  0.00           C  
HETATM   18 CL1  UNL     1       0.252   4.030  -2.124  1.00  0.00          CL  
HETATM   19  C14 UNL     1      -1.776   2.965  -0.595  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.373   1.958   0.144  1.00  0.00           C  
HETATM   21  C16 UNL     1      -1.692   0.768   0.275  1.00  0.00           C  
HETATM   22  H1  UNL     1      -3.567  -0.534   2.676  1.00  0.00           H  
HETATM   23  H2  UNL     1      -4.429   0.395   1.439  1.00  0.00           H  
HETATM   24  H3  UNL     1      -3.088   1.150   2.452  1.00  0.00           H  
HETATM   25  H4  UNL     1      -1.869  -1.981  -1.284  1.00  0.00           H  
HETATM   26  H5  UNL     1      -1.459  -4.115  -0.992  1.00  0.00           H  
HETATM   27  H6  UNL     1       2.096   1.642   0.305  1.00  0.00           H  
HETATM   28  H7  UNL     1       4.509   1.688   0.172  1.00  0.00           H  
HETATM   29  H8  UNL     1       5.766  -0.357  -0.251  1.00  0.00           H  
HETATM   30  H9  UNL     1       4.587  -2.462  -0.609  1.00  0.00           H  
HETATM   31  H10 UNL     1       2.091  -2.527  -0.547  1.00  0.00           H  
HETATM   32  H11 UNL     1       1.106   1.381  -1.556  1.00  0.00           H  
HETATM   33  H12 UNL     1      -2.294   3.900  -0.706  1.00  0.00           H  
HETATM   34  H13 UNL     1      -3.335   2.031   0.632  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   21
CONECT    3    4    4    5
CONECT    5    6    7   25
CONECT    6   26
CONECT    7    8    8
CONECT    8    9   15
CONECT    9   10   10   14
CONECT   10   11   27
CONECT   11   12   12   28
CONECT   12   13   29
CONECT   13   14   14   30
CONECT   14   31
CONECT   15   16   16   21
CONECT   16   17   32
CONECT   17   18   19   19
CONECT   19   20   33
CONECT   20   21   21   34
END

HMDB0259493
     RDKit          3D
(R)-Temazepam
 34 36  0  0  0  0  0  0  0  0999 V2000
   -3.7255    0.1548   -0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5950    0.0737    0.0970 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5189   -0.8527    1.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4575   -1.6585    1.2621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4790   -0.9943    2.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7284   -2.1742    2.9297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1423   -1.0971    1.6419 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4301   -0.3805    0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561   -0.7044    0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3934   -1.7116    1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143   -2.2452    0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2465   -1.7502   -0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6505   -0.7643   -1.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233   -0.2575   -0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723    0.8195    0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7325    1.8457   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2883    3.0003   -0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4683    4.2692   -0.8937 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0516    3.1762   -0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9576    2.1679   -0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099    0.9995   -0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2028   -0.8428   -0.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4032    0.3750   -1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5120    0.8568   -0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4889   -0.1507    2.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856   -2.8914    2.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9129   -2.1271    1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0754   -3.0369    1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2151   -2.1632   -0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1935   -0.3933   -2.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9911    0.4664   -1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7512    1.6820    0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4003    4.1083   -1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0116    2.2003   -0.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21  2  1  0
 14  9  1  0
 21 15  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  5 25  1  0
  6 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
 16 32  1  0
 19 33  1  0
 20 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Restoril	Kegg
Hydroxydiazepam	HMDB
Methyloxazepam	HMDB
N-Methyloxazepam	HMDB
Oxydiazepam	HMDB
Apotex brand OF temazepam	MeSH, HMDB
Katwijk brand OF temazepam	MeSH, HMDB
Knoll brand OF temazepam	MeSH, HMDB
Nocturne	MeSH, HMDB
Normitab	MeSH, HMDB
Novopharm brand OF temazepam	MeSH, HMDB
Nu pharm brand OF temazepam	MeSH, HMDB
Nu temazepam	MeSH, HMDB
Nu-pharm brand OF temazepam	MeSH, HMDB
PMS Temazepam	MeSH, HMDB
PMS-Temazepam	MeSH, HMDB
Remestan	MeSH, HMDB
Sigma brand OF temazepam	MeSH, HMDB
3 Hydroxydiazepam	MeSH, HMDB
3-Hydroxydiazepam	MeSH, HMDB
AHP brand OF temazepam	MeSH, HMDB
apo-Temazepam	MeSH, HMDB
Genopharm brand OF temazepam	MeSH, HMDB
Genpharm brand OF temazepam	MeSH, HMDB
Mallinckrodt brand OF temazepam	MeSH, HMDB
Nortem	MeSH, HMDB
novo Temazepam	MeSH, HMDB
Nu-temazepam	MeSH, HMDB
Orion brand OF temazepam	MeSH, HMDB
Planum	MeSH, HMDB
Tenox	MeSH, HMDB
Wyeth brand OF temazepam	MeSH, HMDB
CT-Arzneimittel brand OF temazepam	MeSH, HMDB
apo Temazepam	MeSH, HMDB
Euhypnos	MeSH, HMDB
ICN brand OF temazepam	MeSH, HMDB
Normison	MeSH, HMDB
Norton brand OF temazepam	MeSH, HMDB
Novartis brand OF temazepam	MeSH, HMDB
Pfizer brand 1 OF temazepam	MeSH, HMDB
Pfizer brand 2 OF temazepam	MeSH, HMDB
Pharmascience brand OF temazepam	MeSH, HMDB
Scheffler brand OF temazepam	MeSH, HMDB
Signopam	MeSH, HMDB
Tema, norkotral	MeSH, HMDB
Temaze	MeSH, HMDB
Temtabs	MeSH, HMDB
CT Arzneimittel brand OF temazepam	MeSH, HMDB
Alphapharm brand OF temazepam	MeSH, HMDB
Dasuen	MeSH, HMDB
Desitin brand OF temazepam	MeSH, HMDB
Gen temazepam	MeSH, HMDB
Gen-temazepam	MeSH, HMDB
Levanxol	MeSH, HMDB
Norkotral tema	MeSH, HMDB
novo-Temazepam	MeSH, HMDB
Pronervon T	MeSH, HMDB
Temazep von CT	MeSH, HMDB
Von CT, temazep	MeSH, HMDB

Chemical Formula

C₁₆H₁₃ClN₂O₂

Average Molecular Weight

300.74

Monoisotopic Molecular Weight

300.066555377

IUPAC Name

7-chloro-3-hydroxy-1-methyl-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one

Traditional Name

temazepam

CAS Registry Number

846-50-4

SMILES

CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3

InChI Key

SEQDDYPDSLOBDC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodiazepines

Sub Class

1,4-benzodiazepines

Direct Parent

1,4-benzodiazepines

Alternative Parents

Substituents

1,4-benzodiazepine
Alpha-amino acid or derivatives
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
Ketimine
Lactam
Alkanolamine
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Organic nitrogen compound
Organohalogen compound
Organochloride
Imine
Organonitrogen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

benzodiazepine (CHEBI:9435 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	119 - 121 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.053 g/L	Not Available
LogP	3	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	CBM	166.1	30932474

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.053 g/L	ALOGPS
logP	2.16	ALOGPS
logP	2.79	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	10.68	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	52.9 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	81.01 m³·mol⁻¹	ChemAxon
Polarizability	30.32 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	168.572	30932474
DeepCCS	[M-H]-	166.214	30932474
DeepCCS	[M-2H]-	199.189	30932474
DeepCCS	[M+Na]+	174.666	30932474
AllCCS	[M+H]+	166.9	32859911
AllCCS	[M+H-H2O]+	163.2	32859911
AllCCS	[M+NH4]+	170.3	32859911
AllCCS	[M+Na]+	171.3	32859911
AllCCS	[M-H]-	168.5	32859911
AllCCS	[M+Na-2H]-	167.9	32859911
AllCCS	[M+HCOO]-	167.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Temazepam	CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1	3939.8	Standard polar	33892256
Temazepam	CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1	2545.8	Standard non polar	33892256
Temazepam	CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1	2574.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Temazepam,1TMS,isomer #1	CN1C(=O)C(O[Si](C)(C)C)N=C(C2=CC=CC=C2)C2=CC(Cl)=CC=C21	2620.6	Semi standard non polar	33892256
Temazepam,1TBDMS,isomer #1	CN1C(=O)C(O[Si](C)(C)C(C)(C)C)N=C(C2=CC=CC=C2)C2=CC(Cl)=CC=C21	2807.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Temazepam GC-MS (Non-derivatized) - 70eV, Positive	splash10-0076-1290000000-b5520ec3d2305756be73	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Temazepam GC-MS (1 TMS) - 70eV, Positive	splash10-0kmr-9437000000-0244d11da064e8c0d1e6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Temazepam GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Temazepam GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Temazepam GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-00di-4391000000-eba55d0cdbd09c877424	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Temazepam LC-ESI-QTOF , positive-QTOF	splash10-0udi-0019000000-f9c9fe92391b593143eb	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Temazepam LC-ESI-QTOF , positive-QTOF	splash10-0a4i-0091000000-b26b004678460e39d9db	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Temazepam LC-ESI-QTOF , positive-QTOF	splash10-0a4i-0090000000-d71ab75b6d551af5cf29	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Temazepam LC-ESI-QTOF , positive-QTOF	splash10-0a4i-0390000000-43e671827e9519f8cbd7	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Temazepam LC-ESI-QTOF , positive-QTOF	splash10-0a6r-0980000000-6fcab627ec42157d1ed9	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Temazepam LC-ESI-QFT , positive-QTOF	splash10-0a4i-0092000000-36017deb260bb70b05cd	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Temazepam 35V, Positive-QTOF	splash10-0a4i-0092000000-6a05dc5e5e75afdcbb8e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Temazepam 40V, Positive-QTOF	splash10-0a4i-0390000000-d827d877da314f89978b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Temazepam 30V, Positive-QTOF	splash10-0a4i-0090000000-4d4b7b7e906e1e440ca6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Temazepam 10V, Positive-QTOF	splash10-0udi-0019000000-63de5541966279a763b9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Temazepam 20V, Positive-QTOF	splash10-0a4i-0091000000-6f9aea1c6f9196a6e83b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Temazepam 35V, Positive-QTOF	splash10-0a4i-0090000000-870c794aaa0e39428afa	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Temazepam 50V, Positive-QTOF	splash10-0a6r-0980000000-66dedd2284e2508d3ac3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Temazepam 50V, Positive-QTOF	splash10-0a6r-0980000000-675aed8b116c38e11e48	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Temazepam 50V, Positive-QTOF	splash10-0a6r-0980000000-5dbd9ed3345c15cac665	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Temazepam 10V, Positive-QTOF	splash10-0udi-0009000000-7d9e12c41cdc37869173	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Temazepam 20V, Positive-QTOF	splash10-0udi-0339000000-d65623eab9da4e6e0a8f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Temazepam 40V, Positive-QTOF	splash10-002f-3930000000-e6777c2ed8db44e9e193	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Temazepam 10V, Negative-QTOF	splash10-0002-0090000000-7fc31b3910bb0c20262c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Temazepam 20V, Negative-QTOF	splash10-0007-0190000000-f5990016db4cbf3432da	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Temazepam 40V, Negative-QTOF	splash10-052f-9340000000-37b87e4eed991dce5a03	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Temazepam 10V, Negative-QTOF	splash10-0002-0090000000-cde58810059d12ab5be7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Temazepam 20V, Negative-QTOF	splash10-0002-1090000000-2dc539ab79eba1a4f1d7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Temazepam 40V, Negative-QTOF	splash10-001i-9020000000-9bd67fa93999e29b9582	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Temazepam 10V, Positive-QTOF	splash10-0udi-0039000000-3e8551a1d6ec2eac7db0	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00231	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00231	21059682	details

Abnormal Concentrations

Not Available

Predicted Concentrations

Biospecimen	Value	Original age	Original sex	Original condition	Comments
Blood	0.000 uM	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities
Blood	0.000 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00231

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5198

KEGG Compound ID

C07125

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Temazepam

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Oelschlager H: [Chemical and pharmacologic aspects of benzodiazepines]. Schweiz Rundsch Med Prax. 1989 Jul 4;78(27-28):766-72. [PubMed:2570451 ]
Rooke KC: The use of flurazepam (dalmane) as a substitute for barbiturates and methaqualone/diphenhydramine (mandrax) in general practice. J Int Med Res. 1976;4(5):355-9. [PubMed:18375 ]
Rickels K: The clinical use of hypnotics: indications for use and the need for a variety of hypnotics. Acta Psychiatr Scand Suppl. 1986;332:132-41. [PubMed:2883820 ]
Vozeh S: [Pharmacokinetic of benzodiazepines in old age]. Schweiz Med Wochenschr. 1981 Nov 21;111(47):1789-93. [PubMed:6118950 ]
Shats V, Kozacov S: [Falls in the geriatric department: responsibility of the care-giver and the hospital]. Harefuah. 1995 Jun 1;128(11):690-3, 743. [PubMed:7557666 ]

Only showing the first 10 proteins. There are 25 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Cytochrome P450 3A4

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:: CYP3A4
Uniprot ID:: P08684
Molecular weight:: 57255.585

References

Shou M, Mei Q, Ettore MW Jr, Dai R, Baillie TA, Rushmore TH: Sigmoidal kinetic model for two co-operative substrate-binding sites in a cytochrome P450 3A4 active site: an example of the metabolism of diazepam and its derivatives. Biochem J. 1999 Jun 15;340 ( Pt 3):845-53. [PubMed:10359672 ]
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 2C9

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. This enzyme contributes to the wide pharmacokinetics variability of the metabolism of drugs such as S-warfarin, diclofenac, phenytoin, tolbutamide and losartan.
Gene Name:: CYP2C9
Uniprot ID:: P11712
Molecular weight:: 55627.365

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. 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

4. Cytochrome P450 2B6

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,4-cineole 2-exo-monooxygenase.
Gene Name:: CYP2B6
Uniprot ID:: P20813
Molecular weight:: 56277.81

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

5. Cytochrome P450 2C8

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. In the epoxidation of arachidonic acid it generates only 14,15- and 11,12-cis-epoxyeicosatrienoic acids. It is the principal enzyme responsible for the metabolism the anti-cancer drug paclitaxel (taxol).
Gene Name:: CYP2C8
Uniprot ID:: P10632
Molecular weight:: 55824.275

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

6. Gamma-aminobutyric acid receptor subunit gamma-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:: GABRG2
Uniprot ID:: P18507
Molecular weight:: 54161.8

References

Riss J, Cloyd J, Gates J, Collins S: Benzodiazepines in epilepsy: pharmacology and pharmacokinetics. Acta Neurol Scand. 2008 Aug;118(2):69-86. doi: 10.1111/j.1600-0404.2008.01004.x. Epub 2008 Mar 31. [PubMed:18384456 ]
Giersch A, Boucart M, Elliott M, Vidailhet P: Atypical behavioural effects of lorazepam: clues to the design of novel therapies? Pharmacol Ther. 2010 Apr;126(1):94-108. doi: 10.1016/j.pharmthera.2010.01.004. Epub 2010 Feb 4. [PubMed:20138190 ]

Enzyme Details

7. Translocator protein

General function:: Signal transduction mechanisms
Specific function:: Responsible for the manifestation of peripheral-type benzodiazepine recognition sites and is most likely to comprise binding domains for benzodiazepines and isoquinoline carboxamides. May play a role in the transport of porphyrins and heme. Plays a role in the transport of cholesterol across mitochondrial membranes in steroidogenic cells
Gene Name:: TSPO
Uniprot ID:: P30536
Molecular weight:: 18778.7

References

Dobbin M, Martyres RF, Clode D, Champion De Crespigny FE: Association of benzodiazepine injection with the prescription of temazepam capsules. Drug Alcohol Rev. 2003 Jun;22(2):153-7. [PubMed:12850901 ]
Miller EI, Wylie FM, Oliver JS: Detection of benzodiazepines in hair using ELISA and LC-ESI-MS-MS. J Anal Toxicol. 2006 Sep;30(7):441-8. [PubMed:16959136 ]
Mant A, Whicker SD, McManus P, Birkett DJ, Edmonds D, Dumbrell D: Benzodiazepine utilisation in Australia: report from a new pharmacoepidemiological database. Aust J Public Health. 1993 Dec;17(4):345-9. [PubMed:7911332 ]

Enzyme Details

8. 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

Riss J, Cloyd J, Gates J, Collins S: Benzodiazepines in epilepsy: pharmacology and pharmacokinetics. Acta Neurol Scand. 2008 Aug;118(2):69-86. doi: 10.1111/j.1600-0404.2008.01004.x. Epub 2008 Mar 31. [PubMed:18384456 ]
Giersch A, Boucart M, Elliott M, Vidailhet P: Atypical behavioural effects of lorazepam: clues to the design of novel therapies? Pharmacol Ther. 2010 Apr;126(1):94-108. doi: 10.1016/j.pharmthera.2010.01.004. Epub 2010 Feb 4. [PubMed:20138190 ]

Enzyme Details

9. 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

Riss J, Cloyd J, Gates J, Collins S: Benzodiazepines in epilepsy: pharmacology and pharmacokinetics. Acta Neurol Scand. 2008 Aug;118(2):69-86. doi: 10.1111/j.1600-0404.2008.01004.x. Epub 2008 Mar 31. [PubMed:18384456 ]
Giersch A, Boucart M, Elliott M, Vidailhet P: Atypical behavioural effects of lorazepam: clues to the design of novel therapies? Pharmacol Ther. 2010 Apr;126(1):94-108. doi: 10.1016/j.pharmthera.2010.01.004. Epub 2010 Feb 4. [PubMed:20138190 ]

Enzyme Details

10. 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

Riss J, Cloyd J, Gates J, Collins S: Benzodiazepines in epilepsy: pharmacology and pharmacokinetics. Acta Neurol Scand. 2008 Aug;118(2):69-86. doi: 10.1111/j.1600-0404.2008.01004.x. Epub 2008 Mar 31. [PubMed:18384456 ]
Giersch A, Boucart M, Elliott M, Vidailhet P: Atypical behavioural effects of lorazepam: clues to the design of novel therapies? Pharmacol Ther. 2010 Apr;126(1):94-108. doi: 10.1016/j.pharmthera.2010.01.004. Epub 2010 Feb 4. [PubMed:20138190 ]

Only showing the first 10 proteins. There are 25 proteins in total.

Show all enzymes and transporters

Showing metabocard for Temazepam (HMDB0014376)

MOL for HMDB0014376 (Temazepam)

3D MOL for HMDB0014376 (Temazepam)

3D SDF for HMDB0014376 (Temazepam)

3D-SDF for HMDB0014376 (Temazepam)

PDB for HMDB0014376 (Temazepam)

3D PDB for HMDB0014376 (Temazepam)

SMILES for HMDB0014376 (Temazepam)

INCHI for HMDB0014376 (Temazepam)

Structure for HMDB0014376 (Temazepam)

3D Structure for HMDB0014376 (Temazepam)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

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