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enzymes (25) Show 25 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:51 UTC

Update Date

2022-03-07 02:51:50 UTC

HMDB ID

HMDB0015034

Secondary Accession Numbers

HMDB15034

Metabolite Identification

Common Name

Triazolam

Description

Triazolam is only found in individuals that have used or taken this drug.It is withdrawn in the United Kingdom due to risk of psychiatric adverse drug reactions. This drug continues to be available in the U.S. Internationally, triazolam is a Schedule IV drug under the Convention on Psychotropic Substances.Benzodiazepines bind nonspecifically to bezodiazepine receptors BNZ1, which mediates sleep, and BNZ2, which affects 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 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

HMDB0015034
     RDKit          3D
Triazolam
 35 38  0  0  0  0  0  0  0  0999 V2000
   -4.1327   -0.2207   -0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2912   -1.2112    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4936   -2.5583    0.2947 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4321   -3.0995    0.9294 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5537   -2.1475    1.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071   -1.0021    0.6732 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4886    0.2741    0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4064    1.2550    1.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8794    2.5397    1.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5009    2.7624    1.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451    4.3871    1.4146 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3774    1.7307    0.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221    0.4571    0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9506   -0.5205    0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580   -0.1421   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2768   -0.9806    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4621   -0.8328   -0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6162    0.1647   -1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5524    1.0016   -1.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3439    0.8245   -1.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0316    1.8034   -1.7234 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8237   -1.7206    1.0181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319   -2.3308    1.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4901   -0.7953   -1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0837    0.0407   -0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5795    0.5980   -1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4330    1.0454    1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200    3.3807    1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4567    1.8530    0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1768   -1.7745    0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3202   -1.4887   -0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5623    0.2589   -2.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6902    1.7700   -2.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1710   -1.9133    2.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0271   -3.4085    1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 14 22  2  0
 22 23  1  0
  6  2  1  0
 13  7  1  0
 20 15  1  0
 23  5  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  8 27  1  0
  9 28  1  0
 12 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 23 34  1  0
 23 35  1  0
M  END

897
  Mrv0541 02231215052D          

 23 26  0  0  0  0            999 V2000
    1.6500   -0.2321    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.8438    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2284    0.4805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1244   -1.5631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7352   -2.2849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0726   -0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890   -0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5592   -0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4034    0.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7428   -0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9281   -2.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517   -1.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454    1.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0718    0.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286   -1.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374   -0.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3328   -2.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5102    1.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2227    1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523    2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8648    2.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    2.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  2  0  0  0  0
 14 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015034

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12

> <INCHI_IDENTIFIER>
InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3

> <INCHI_KEY>
JOFWLTCLBGQGBO-UHFFFAOYSA-N

> <FORMULA>
C17H12Cl2N4

> <MOLECULAR_WEIGHT>
343.21

> <EXACT_MASS>
342.043901818

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.18780241753372

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-chloro-9-(2-chlorophenyl)-3-methyl-2,4,5,8-tetraazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),3,5,8,11,13-hexaene

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
2.8921

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.078355810244943

> <JCHEM_PKA_STRONGEST_BASIC>
4.322260521653215

> <JCHEM_POLAR_SURFACE_AREA>
43.07

> <JCHEM_REFRACTIVITY>
103.68380000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triazolam

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015034
     RDKit          3D
Triazolam
 35 38  0  0  0  0  0  0  0  0999 V2000
   -4.1327   -0.2207   -0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2912   -1.2112    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4936   -2.5583    0.2947 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4321   -3.0995    0.9294 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5537   -2.1475    1.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071   -1.0021    0.6732 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4886    0.2741    0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4064    1.2550    1.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8794    2.5397    1.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5009    2.7624    1.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451    4.3871    1.4146 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3774    1.7307    0.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221    0.4571    0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9506   -0.5205    0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580   -0.1421   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2768   -0.9806    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4621   -0.8328   -0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6162    0.1647   -1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5524    1.0016   -1.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3439    0.8245   -1.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0316    1.8034   -1.7234 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8237   -1.7206    1.0181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319   -2.3308    1.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4901   -0.7953   -1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0837    0.0407   -0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5795    0.5980   -1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4330    1.0454    1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200    3.3807    1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4567    1.8530    0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1768   -1.7745    0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3202   -1.4887   -0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5623    0.2589   -2.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6902    1.7700   -2.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1710   -1.9133    2.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0271   -3.4085    1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 14 22  2  0
 22 23  1  0
  6  2  1  0
 13  7  1  0
 20 15  1  0
 23  5  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  8 27  1  0
  9 28  1  0
 12 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 23 34  1  0
 23 35  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 897                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1 Cl   UNK     0       3.080  -0.433   0.000  0.00  0.00          Cl+0
HETATM    2 Cl   UNK     0       9.955   3.442   0.000  0.00  0.00          Cl+0
HETATM    3  N   UNK     0       8.990  -2.477   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       9.760   0.897   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      11.432  -2.918   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      10.706  -4.265   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       7.602  -1.809   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.259  -0.307   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.377  -1.809   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.220   0.897   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.720  -0.307   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.199  -3.993   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.443  -2.918   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.551   2.284   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.734   0.189   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.907  -2.457   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.550  -0.893   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.088  -5.059   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.419   3.557   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.016   2.399   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.751   4.944   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.348   3.787   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.215   5.059   0.000  0.00  0.00           C+0
CONECT    1   17                                                            
CONECT    2   19                                                            
CONECT    3    7    9   12                                                  
CONECT    4   10   11                                                       
CONECT    5    6    9                                                       
CONECT    6    5   12                                                       
CONECT    7    3    8   13                                                  
CONECT    8    7   10   15                                                  
CONECT    9    3    5   11                                                  
CONECT   10    4    8   14                                                  
CONECT   11    4    9                                                       
CONECT   12    3    6   18                                                  
CONECT   13    7   16                                                       
CONECT   14   10   19   20                                                  
CONECT   15    8   17                                                       
CONECT   16   13   17                                                       
CONECT   17    1   15   16                                                  
CONECT   18   12                                                            
CONECT   19    2   14   21                                                  
CONECT   20   14   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   23                                                       
CONECT   23   21   22                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   52    0
END

COMPND    HMDB0015034
HETATM    1  C1  UNL     1      -4.133  -0.221  -0.564  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.291  -1.211   0.124  1.00  0.00           C  
HETATM    3  N1  UNL     1      -3.494  -2.558   0.295  1.00  0.00           N  
HETATM    4  N2  UNL     1      -2.432  -3.099   0.929  1.00  0.00           N  
HETATM    5  C3  UNL     1      -1.554  -2.147   1.174  1.00  0.00           C  
HETATM    6  N3  UNL     1      -2.107  -1.002   0.673  1.00  0.00           N  
HETATM    7  C4  UNL     1      -1.489   0.274   0.772  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.406   1.255   1.021  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.879   2.540   1.221  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.501   2.762   1.166  1.00  0.00           C  
HETATM   11 CL1  UNL     1       0.145   4.387   1.415  1.00  0.00          CL  
HETATM   12  C8  UNL     1       0.377   1.731   0.913  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.122   0.457   0.707  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.951  -0.521   0.493  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.158  -0.142  -0.157  1.00  0.00           C  
HETATM   16  C12 UNL     1       3.277  -0.981   0.056  1.00  0.00           C  
HETATM   17  C13 UNL     1       4.462  -0.833  -0.617  1.00  0.00           C  
HETATM   18  C14 UNL     1       4.616   0.165  -1.552  1.00  0.00           C  
HETATM   19  C15 UNL     1       3.552   1.002  -1.794  1.00  0.00           C  
HETATM   20  C16 UNL     1       2.344   0.824  -1.090  1.00  0.00           C  
HETATM   21 CL2  UNL     1       1.032   1.803  -1.723  1.00  0.00          CL  
HETATM   22  N4  UNL     1       0.824  -1.721   1.018  1.00  0.00           N  
HETATM   23  C17 UNL     1      -0.232  -2.331   1.812  1.00  0.00           C  
HETATM   24  H1  UNL     1      -4.490  -0.795  -1.496  1.00  0.00           H  
HETATM   25  H2  UNL     1      -5.084   0.041  -0.108  1.00  0.00           H  
HETATM   26  H3  UNL     1      -3.579   0.598  -1.075  1.00  0.00           H  
HETATM   27  H4  UNL     1      -3.433   1.045   1.116  1.00  0.00           H  
HETATM   28  H5  UNL     1      -2.520   3.381   1.420  1.00  0.00           H  
HETATM   29  H6  UNL     1       1.457   1.853   0.918  1.00  0.00           H  
HETATM   30  H7  UNL     1       3.177  -1.774   0.790  1.00  0.00           H  
HETATM   31  H8  UNL     1       5.320  -1.489  -0.442  1.00  0.00           H  
HETATM   32  H9  UNL     1       5.562   0.259  -2.064  1.00  0.00           H  
HETATM   33  H10 UNL     1       3.690   1.770  -2.523  1.00  0.00           H  
HETATM   34  H11 UNL     1      -0.171  -1.913   2.824  1.00  0.00           H  
HETATM   35  H12 UNL     1      -0.027  -3.409   1.860  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    3    6
CONECT    3    4
CONECT    4    5    5
CONECT    5    6   23
CONECT    6    7
CONECT    7    8    8   13
CONECT    8    9   27
CONECT    9   10   10   28
CONECT   10   11   12
CONECT   12   13   13   29
CONECT   13   14
CONECT   14   15   22   22
CONECT   15   16   16   20
CONECT   16   17   30
CONECT   17   18   18   31
CONECT   18   19   32
CONECT   19   20   20   33
CONECT   20   21
CONECT   22   23
CONECT   23   34   35
END

HMDB0015034
     RDKit          3D
Triazolam
 35 38  0  0  0  0  0  0  0  0999 V2000
   -4.1327   -0.2207   -0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2912   -1.2112    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4936   -2.5583    0.2947 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4321   -3.0995    0.9294 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5537   -2.1475    1.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071   -1.0021    0.6732 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4886    0.2741    0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4064    1.2550    1.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8794    2.5397    1.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5009    2.7624    1.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451    4.3871    1.4146 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3774    1.7307    0.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221    0.4571    0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9506   -0.5205    0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580   -0.1421   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2768   -0.9806    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4621   -0.8328   -0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6162    0.1647   -1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5524    1.0016   -1.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3439    0.8245   -1.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0316    1.8034   -1.7234 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8237   -1.7206    1.0181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319   -2.3308    1.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4901   -0.7953   -1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0837    0.0407   -0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5795    0.5980   -1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4330    1.0454    1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200    3.3807    1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4567    1.8530    0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1768   -1.7745    0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3202   -1.4887   -0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5623    0.2589   -2.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6902    1.7700   -2.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1710   -1.9133    2.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0271   -3.4085    1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 14 22  2  0
 22 23  1  0
  6  2  1  0
 13  7  1  0
 20 15  1  0
 23  5  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  8 27  1  0
  9 28  1  0
 12 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 23 34  1  0
 23 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Halcion	ChEBI
DEA no. 2887	HMDB
Genpharm brand OF triazolam	HMDB
Apo triazo	HMDB
Apo-triazo	HMDB
Apotex brand OF triazolam	HMDB
Gen triazolam	HMDB
Gerard brand OF triazolam	HMDB
Pfizer brand OF triazolam	HMDB
Gen-triazolam	HMDB
Triazolam pfizer brand	HMDB
Trilam	HMDB

Chemical Formula

C₁₇H₁₂Cl₂N₄

Average Molecular Weight

343.21

Monoisotopic Molecular Weight

342.043901818

IUPAC Name

12-chloro-9-(2-chlorophenyl)-3-methyl-2,4,5,8-tetraazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),3,5,8,11,13-hexaene

Traditional Name

triazolam

CAS Registry Number

28911-01-5

SMILES

CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12

InChI Identifier

InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3

InChI Key

JOFWLTCLBGQGBO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2,4-triazolo[4,3-a][1,4]benzodiazepines. These are aromatic compounds containing a 1,4-benzodiazepine fused to and sharing a nitrogen atom with a 1,2,4-triazole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodiazepines

Sub Class

1,4-benzodiazepines

Direct Parent

1,2,4-triazolo[4,3-a][1,4]benzodiazepines

Alternative Parents

Substituents

1,2,4-triazolo[4,3-a][1,4]benzodiazepine
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Azole
Heteroaromatic compound
1,2,4-triazole
Ketimine
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Imine
Organopnictogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organohalogen compound
Organochloride
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

triazolobenzodiazepine (CHEBI:9674 )

Ontology

Disposition

Biological location

Cellular substructure

Cytoplasm

Non-excretory biofluid

Blood

Excreta

Urine

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	233 - 235 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.018 g/L	Not Available
LogP	5.5	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	CBM	172.4	30932474

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.018 g/L	ALOGPS
logP	2.94	ALOGPS
logP	2.89	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	18.08	ChemAxon
pKa (Strongest Basic)	4.32	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.07 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	103.68 m³·mol⁻¹	ChemAxon
Polarizability	34.19 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	205.471	30932474
DeepCCS	[M+Na]+	180.698	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Triazolam	CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12	4080.4	Standard polar	33892256
Triazolam	CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12	3029.5	Standard non polar	33892256
Triazolam	CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12	2974.5	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 - Triazolam GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-8089000000-80a2c04b55ba4ec57f7d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triazolam GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0imr-4954000000-75bcea16a1182103168f	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 - Triazolam 35V, Positive-QTOF	splash10-0006-0019000000-c8c0d3cd9a1976505512	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triazolam 10V, Positive-QTOF	splash10-0006-0019000000-1a48dd0b8ad68d4c7152	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triazolam 20V, Positive-QTOF	splash10-0006-0019000000-299396e073c781434d64	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triazolam 40V, Positive-QTOF	splash10-0ke9-1393000000-9375b44f5c2300bb98ba	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triazolam 10V, Negative-QTOF	splash10-0006-0019000000-45c89b536091edda4e23	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triazolam 20V, Negative-QTOF	splash10-0006-0029000000-ff0a3ff2d1d3a8b13088	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triazolam 40V, Negative-QTOF	splash10-0fai-0390000000-188cc5d505add9b26071	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triazolam 10V, Positive-QTOF	splash10-0006-0009000000-66a85ec67775de1bf91b	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triazolam 20V, Positive-QTOF	splash10-0006-0009000000-66a85ec67775de1bf91b	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triazolam 40V, Positive-QTOF	splash10-03dr-1289000000-ce967160c7f8152bf73c	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triazolam 10V, Negative-QTOF	splash10-0006-0009000000-3ebd0ee81f9052f5a37b	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triazolam 20V, Negative-QTOF	splash10-053u-6009000000-48a129158117535fca22	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triazolam 40V, Negative-QTOF	splash10-001i-9152000000-8ffd20b7c50c68f2a695	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

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 DB00897	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00897	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

DB00897

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5355

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Triazolam

METLIN ID

Not Available

PubChem Compound

5556

PDB ID

Not Available

ChEBI ID

9674

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 ]
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 ]
Tokunaga S, Takeda Y, Shinomiya K, Hirase M, Kamei C: Effects of some H1-antagonists on the sleep-wake cycle in sleep-disturbed rats. J Pharmacol Sci. 2007 Feb;103(2):201-6. Epub 2007 Feb 8. [PubMed:17287588 ]
Veje JO, Andersen K, Gjesing S, Kielgast H: [Prescription of tranquilizers and hypnotics in the municipality of Holbaek]. Ugeskr Laeger. 1989 Aug 21;151(34):2134-6. [PubMed:2773144 ]
Noguchi H, Kitazumi K, Mori M, Shiba T: Electroencephalographic properties of zaleplon, a non-benzodiazepine sedative/hypnotic, in rats. J Pharmacol Sci. 2004 Mar;94(3):246-51. [PubMed:15037809 ]

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

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 ]
Williams JA, Ring BJ, Cantrell VE, Jones DR, Eckstein J, Ruterbories K, Hamman MA, Hall SD, Wrighton SA: Comparative metabolic capabilities of CYP3A4, CYP3A5, and CYP3A7. Drug Metab Dispos. 2002 Aug;30(8):883-91. [PubMed:12124305 ]

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 3A5

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.
Gene Name:: CYP3A5
Uniprot ID:: P20815
Molecular weight:: 57108.065

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 3A7

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.
Gene Name:: CYP3A7
Uniprot ID:: P24462
Molecular weight:: 57525.03

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

Mohler H, Fritschy JM, Rudolph U: A new benzodiazepine pharmacology. J Pharmacol Exp Ther. 2002 Jan;300(1):2-8. [PubMed:11752090 ]
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 ]

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

Park CH, Carboni E, Wood PL, Gee KW: Characterization of peripheral benzodiazepine type sites in a cultured murine BV-2 microglial cell line. Glia. 1996 Jan;16(1):65-70. [PubMed:8787774 ]

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

Mohler H, Fritschy JM, Rudolph U: A new benzodiazepine pharmacology. J Pharmacol Exp Ther. 2002 Jan;300(1):2-8. [PubMed:11752090 ]
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 ]

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

Mohler H, Fritschy JM, Rudolph U: A new benzodiazepine pharmacology. J Pharmacol Exp Ther. 2002 Jan;300(1):2-8. [PubMed:11752090 ]
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 ]

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

Mohler H, Fritschy JM, Rudolph U: A new benzodiazepine pharmacology. J Pharmacol Exp Ther. 2002 Jan;300(1):2-8. [PubMed:11752090 ]
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 ]

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

Show all enzymes and transporters

Showing metabocard for Triazolam (HMDB0015034)

MOL for HMDB0015034 (Triazolam)

3D MOL for HMDB0015034 (Triazolam)

3D SDF for HMDB0015034 (Triazolam)

3D-SDF for HMDB0015034 (Triazolam)

PDB for HMDB0015034 (Triazolam)

3D PDB for HMDB0015034 (Triazolam)

SMILES for HMDB0015034 (Triazolam)

INCHI for HMDB0015034 (Triazolam)

Structure for HMDB0015034 (Triazolam)

3D Structure for HMDB0015034 (Triazolam)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

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