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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:51:59 UTC

HMDB ID

HMDB0015440

Secondary Accession Numbers

HMDB15440

Metabolite Identification

Common Name

Amobarbital

Description

Amobarbital is only found in individuals that have used or taken this drug. It is a barbiturate with hypnotic and sedative properties (but not antianxiety). Adverse effects are mainly a consequence of dose-related CNS depression and the risk of dependence with continued use is high. (From Martindale, The Extra Pharmacopoeia, 30th ed, p565)Amobarbital (like all barbiturates) works by binding to the GABAA receptor at either the alpha or the beta sub unit. These are binding sites that are distinct from GABA itself and also distinct from the benzodiazepine binding site. Like benzodiazepines, barbiturates potentiate the effect of GABA at this receptor. This GABAA receptor binding decreases input resistance, depresses burst and tonic firing, especially in ventrobasal and intralaminar neurons, while at the same time increasing burst duration and mean conductance at individual chloride channels; this increases both the amplitude and decay time of inhibitory postsynaptic currents. In addition to this GABA-ergic effect, barbiturates also block the AMPA receptor, a subtype of glutamate receptor. Glutamate is the principal excitatory neurotransmitter in the mammalian CNS. Amobarbital also appears to bind neuronal nicotinic acetylcholine receptors.

Structure

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

HMDB0015440
     RDKit          3D
Amobarbital
 34 34  0  0  0  0  0  0  0  0999 V2000
   -2.3611   -2.3882    0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0193   -1.7881    0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1205   -0.3081   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2344    0.2279   -0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496    0.0698    0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576    0.6680    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507    0.5504    1.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9772    0.0613   -1.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9853   -0.1399   -1.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2358   -1.1116   -2.0614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5276    1.1380   -1.5755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6814    2.0631   -0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1629    3.2124   -0.7244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2992    1.7232    0.8084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7597    0.4258    1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8289   -0.0879    2.1616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7152   -3.0294   -0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1454   -1.6401    0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2796   -3.0999    1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373   -2.0203    1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6245   -2.2827   -0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077    1.3389   -0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5799   -0.2471   -1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    0.7032    1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4025   -0.9573    0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581    1.7474   -0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2480    0.1385    2.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4672   -0.0604    0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    1.5489    1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034   -0.9268   -1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0893   -0.1075   -1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219    0.7536   -2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8205    1.4105   -2.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4127    2.4145    1.6109 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
  5  6  1  0
  6  7  1  0
  6  8  1  0
  3  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15  3  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  8 32  1  0
 11 33  1  0
 14 34  1  0
M  END

1351
  Mrv1652305271900032D          

 16 16  0  0  0  0            999 V2000
    4.5080   -0.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.6665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415    0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 16  2  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015440

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1(CCC(C)C)C(=O)NC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)

> <INCHI_KEY>
VIROVYVQCGLCII-UHFFFAOYSA-N

> <FORMULA>
C11H18N2O3

> <MOLECULAR_WEIGHT>
226.2722

> <EXACT_MASS>
226.131742452

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
23.44849042106522

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-ethyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
1.8932512466666667

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.15486149168678

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.484748322088917

> <JCHEM_POLAR_SURFACE_AREA>
75.27

> <JCHEM_REFRACTIVITY>
58.0029

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amobarbital

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015440
     RDKit          3D
Amobarbital
 34 34  0  0  0  0  0  0  0  0999 V2000
   -2.3611   -2.3882    0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0193   -1.7881    0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1205   -0.3081   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2344    0.2279   -0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496    0.0698    0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576    0.6680    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507    0.5504    1.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9772    0.0613   -1.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9853   -0.1399   -1.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2358   -1.1116   -2.0614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5276    1.1380   -1.5755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6814    2.0631   -0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1629    3.2124   -0.7244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2992    1.7232    0.8084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7597    0.4258    1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8289   -0.0879    2.1616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7152   -3.0294   -0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1454   -1.6401    0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2796   -3.0999    1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373   -2.0203    1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6245   -2.2827   -0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077    1.3389   -0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5799   -0.2471   -1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    0.7032    1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4025   -0.9573    0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581    1.7474   -0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2480    0.1385    2.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4672   -0.0604    0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    1.5489    1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034   -0.9268   -1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0893   -0.1075   -1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219    0.7536   -2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8205    1.4105   -2.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4127    2.4145    1.6109 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
  5  6  1  0
  6  7  1  0
  6  8  1  0
  3  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15  3  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  8 32  1  0
 11 33  1  0
 14 34  1  0
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1351                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  O   UNK     0       8.415  -0.357   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       3.080  -0.357   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       5.748  -4.977   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       7.081  -2.667   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       4.414  -2.667   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       5.748  -0.357   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.518   0.976   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.748   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.977   0.976   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.518   3.644   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.081  -1.127   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.414  -1.127   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.437   0.976   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.058   3.644   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.748   4.977   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.748  -3.437   0.000  0.00  0.00           C+0
CONECT    1   11                                                            
CONECT    2   12                                                            
CONECT    3   16                                                            
CONECT    4   11   16                                                       
CONECT    5   12   16                                                       
CONECT    6    7    9   11   12                                             
CONECT    7    6    8                                                       
CONECT    8    7   10                                                       
CONECT    9    6   13                                                       
CONECT   10    8   14   15                                                  
CONECT   11    1    4    6                                                  
CONECT   12    2    5    6                                                  
CONECT   13    9                                                            
CONECT   14   10                                                            
CONECT   15   10                                                            
CONECT   16    3    4    5                                                  
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0015440
HETATM    1  C1  UNL     1      -2.361  -2.388   0.530  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.019  -1.788   0.184  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.121  -0.308  -0.109  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.234   0.228  -0.445  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.250   0.070   0.637  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.558   0.668   0.122  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.651   0.550   1.161  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.977   0.061  -1.187  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.985  -0.140  -1.302  1.00  0.00           C  
HETATM   10  O1  UNL     1      -2.236  -1.112  -2.061  1.00  0.00           O  
HETATM   11  N1  UNL     1      -2.528   1.138  -1.576  1.00  0.00           N  
HETATM   12  C10 UNL     1      -2.681   2.063  -0.515  1.00  0.00           C  
HETATM   13  O2  UNL     1      -3.163   3.212  -0.724  1.00  0.00           O  
HETATM   14  N2  UNL     1      -2.299   1.723   0.808  1.00  0.00           N  
HETATM   15  C11 UNL     1      -1.760   0.426   1.020  1.00  0.00           C  
HETATM   16  O3  UNL     1      -1.829  -0.088   2.162  1.00  0.00           O  
HETATM   17  H1  UNL     1      -2.715  -3.029  -0.319  1.00  0.00           H  
HETATM   18  H2  UNL     1      -3.145  -1.640   0.703  1.00  0.00           H  
HETATM   19  H3  UNL     1      -2.280  -3.100   1.402  1.00  0.00           H  
HETATM   20  H4  UNL     1      -0.337  -2.020   1.020  1.00  0.00           H  
HETATM   21  H5  UNL     1      -0.625  -2.283  -0.727  1.00  0.00           H  
HETATM   22  H6  UNL     1       0.108   1.339  -0.610  1.00  0.00           H  
HETATM   23  H7  UNL     1       0.580  -0.247  -1.375  1.00  0.00           H  
HETATM   24  H8  UNL     1       0.961   0.703   1.517  1.00  0.00           H  
HETATM   25  H9  UNL     1       1.402  -0.957   0.975  1.00  0.00           H  
HETATM   26  H10 UNL     1       2.358   1.747  -0.045  1.00  0.00           H  
HETATM   27  H11 UNL     1       3.248   0.138   2.107  1.00  0.00           H  
HETATM   28  H12 UNL     1       4.467  -0.060   0.730  1.00  0.00           H  
HETATM   29  H13 UNL     1       4.108   1.549   1.380  1.00  0.00           H  
HETATM   30  H14 UNL     1       2.503  -0.927  -1.356  1.00  0.00           H  
HETATM   31  H15 UNL     1       4.089  -0.107  -1.128  1.00  0.00           H  
HETATM   32  H16 UNL     1       2.822   0.754  -2.021  1.00  0.00           H  
HETATM   33  H17 UNL     1      -2.820   1.410  -2.568  1.00  0.00           H  
HETATM   34  H18 UNL     1      -2.413   2.414   1.611  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4    9   15
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7    8   26
CONECT    7   27   28   29
CONECT    8   30   31   32
CONECT    9   10   10   11
CONECT   11   12   33
CONECT   12   13   13   14
CONECT   14   15   34
CONECT   15   16   16
END

HMDB0015440
     RDKit          3D
Amobarbital
 34 34  0  0  0  0  0  0  0  0999 V2000
   -2.3611   -2.3882    0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0193   -1.7881    0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1205   -0.3081   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2344    0.2279   -0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496    0.0698    0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576    0.6680    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507    0.5504    1.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9772    0.0613   -1.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9853   -0.1399   -1.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2358   -1.1116   -2.0614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5276    1.1380   -1.5755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6814    2.0631   -0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1629    3.2124   -0.7244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2992    1.7232    0.8084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7597    0.4258    1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8289   -0.0879    2.1616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7152   -3.0294   -0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1454   -1.6401    0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2796   -3.0999    1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373   -2.0203    1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6245   -2.2827   -0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077    1.3389   -0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5799   -0.2471   -1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    0.7032    1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4025   -0.9573    0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581    1.7474   -0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2480    0.1385    2.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4672   -0.0604    0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    1.5489    1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034   -0.9268   -1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0893   -0.1075   -1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219    0.7536   -2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8205    1.4105   -2.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4127    2.4145    1.6109 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
  5  6  1  0
  6  7  1  0
  6  8  1  0
  3  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15  3  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  8 32  1  0
 11 33  1  0
 14 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Ethyl-5-(3-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione	ChEBI
5-Ethyl-5-(3-methylbutyl)barbituric acid	ChEBI
5-Ethyl-5-isoamylbarbituric acid	ChEBI
5-Ethyl-5-isopentylbarbituric acid	ChEBI
Amylobarbitone	ChEBI
Amytal	ChEBI
Barbamil	ChEBI
Barbamyl	ChEBI
Isomytal	Kegg
5-Ethyl-5-(3-methylbutyl)barbitate	Generator
5-Ethyl-5-(3-methylbutyl)barbitic acid	Generator
5-Ethyl-5-isoamylbarbitate	Generator
5-Ethyl-5-isoamylbarbitic acid	Generator
5-Ethyl-5-isopentylbarbitate	Generator
5-Ethyl-5-isopentylbarbitic acid	Generator
Adams brand OF amorbarbital	HMDB
Amorbarbital miquel brand	HMDB
ICN brand OF amorbarbital	HMDB
Sodium amobarbital	HMDB
Amobarbital, sodium	HMDB
Amsal	HMDB
Amylbarb sodium	HMDB
Amytal sodium	HMDB
Hosbon brand OF amorbarbital	HMDB
Lilly brand OF amobarbital sodium	HMDB
Neur-amyl	HMDB
NeurAmyl	HMDB
Pentymal	HMDB
Protea brand OF amobarbital sodium	HMDB
Amobarbital sodium	HMDB
Amylobeta	HMDB
Bramble brand OF amobarbital sodium	HMDB
Eunoctal	HMDB
Fawns and mcallan brand OF amorbarbital	HMDB
Flynn brand OF amobarbital sodium	HMDB
Houdé brand OF amobarbital sodium	HMDB
Isoamitil sedante	HMDB
Lilly brand OF amobarbital	HMDB
Novopharm brand OF amobarbital sodium	HMDB
Placidel	HMDB
Sodium amytal	HMDB
Adams brand OF amobarbital sodium	HMDB
Flynn brand OF amobarbital	HMDB
Isonal	HMDB
Miquel brand OF amorbarbital	HMDB
Novamobarb	HMDB
Sodium, amobarbital	HMDB
Transital	HMDB

Chemical Formula

C₁₁H₁₈N₂O₃

Average Molecular Weight

226.2722

Monoisotopic Molecular Weight

226.131742452

IUPAC Name

5-ethyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione

Traditional Name

amobarbital

CAS Registry Number

57-43-2

SMILES

CCC1(CCC(C)C)C(=O)NC(=O)NC1=O

InChI Identifier

InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)

InChI Key

VIROVYVQCGLCII-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Pyrimidones

Alternative Parents

Substituents

Pyrimidone
Hydropyrimidine
2,5-dihydropyrimidine
Carbonic acid derivative
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Azacycle
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

barbiturates (CHEBI:2673 )

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: HMDB0015440)

Source

Exogenous

Exogenous (HMDB: HMDB0015440)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.9 g/L	Not Available
LogP	2.07	HANSCH,C ET AL. (1995)

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.9 g/L	ALOGPS
logP	1.87	ALOGPS
logP	1.89	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	7.48	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.27 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	58 m³·mol⁻¹	ChemAxon
Polarizability	23.45 Å³	ChemAxon
Number of Rings	1	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]+	152.396	31661259
DarkChem	[M-H]-	149.056	31661259
DeepCCS	[M+H]+	151.565	30932474
DeepCCS	[M-H]-	148.121	30932474
DeepCCS	[M-2H]-	185.04	30932474
DeepCCS	[M+Na]+	160.579	30932474
AllCCS	[M+H]+	151.8	32859911
AllCCS	[M+H-H2O]+	148.1	32859911
AllCCS	[M+NH4]+	155.3	32859911
AllCCS	[M+Na]+	156.3	32859911
AllCCS	[M-H]-	154.8	32859911
AllCCS	[M+Na-2H]-	155.4	32859911
AllCCS	[M+HCOO]-	156.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.37 minutes	32390414
Predicted by Siyang on May 30, 2022	16.4327 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.54 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	24.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2506.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	502.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	181.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	292.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	276.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	650.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	840.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	93.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1310.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	507.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1655.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	408.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	412.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	385.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	371.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	18.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Amobarbital	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	3078.5	Standard polar	33892256
Amobarbital	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	1670.4	Standard non polar	33892256
Amobarbital	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	1697.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Amobarbital,1TMS,isomer #1	CCC1(CCC(C)C)C(=O)NC(=O)N([Si](C)(C)C)C1=O	1739.3	Semi standard non polar	33892256
Amobarbital,1TMS,isomer #1	CCC1(CCC(C)C)C(=O)NC(=O)N([Si](C)(C)C)C1=O	1878.6	Standard non polar	33892256
Amobarbital,1TMS,isomer #1	CCC1(CCC(C)C)C(=O)NC(=O)N([Si](C)(C)C)C1=O	2783.0	Standard polar	33892256
Amobarbital,2TMS,isomer #1	CCC1(CCC(C)C)C(=O)N([Si](C)(C)C)C(=O)N([Si](C)(C)C)C1=O	1708.8	Semi standard non polar	33892256
Amobarbital,2TMS,isomer #1	CCC1(CCC(C)C)C(=O)N([Si](C)(C)C)C(=O)N([Si](C)(C)C)C1=O	1936.7	Standard non polar	33892256
Amobarbital,2TMS,isomer #1	CCC1(CCC(C)C)C(=O)N([Si](C)(C)C)C(=O)N([Si](C)(C)C)C1=O	2294.3	Standard polar	33892256
Amobarbital,1TBDMS,isomer #1	CCC1(CCC(C)C)C(=O)NC(=O)N([Si](C)(C)C(C)(C)C)C1=O	1947.2	Semi standard non polar	33892256
Amobarbital,1TBDMS,isomer #1	CCC1(CCC(C)C)C(=O)NC(=O)N([Si](C)(C)C(C)(C)C)C1=O	2110.0	Standard non polar	33892256
Amobarbital,1TBDMS,isomer #1	CCC1(CCC(C)C)C(=O)NC(=O)N([Si](C)(C)C(C)(C)C)C1=O	2818.9	Standard polar	33892256
Amobarbital,2TBDMS,isomer #1	CCC1(CCC(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	2131.9	Semi standard non polar	33892256
Amobarbital,2TBDMS,isomer #1	CCC1(CCC(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	2379.8	Standard non polar	33892256
Amobarbital,2TBDMS,isomer #1	CCC1(CCC(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	2441.9	Standard polar	33892256

Spectra

Biological Properties

Cellular Locations

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 DB01351	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01351	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

DB01351

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2079

KEGG Compound ID

C07536

BioCyc ID

CPD-5742

BiGG ID

Not Available

Wikipedia Link

Amobarbital

METLIN ID

Not Available

PubChem Compound

2164

PDB ID

Not Available

ChEBI ID

2673

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

Tang BK, Kalow W, Grey AA: Amobarbital metabolism in man: N-glucoside formation. Res Commun Chem Pathol Pharmacol. 1978 Jul;21(1):45-53. [PubMed:684279 ]
McCall WV: The addition of intravenous caffeine during an amobarbital interview. J Psychiatry Neurosci. 1992 Nov;17(5):195-7. [PubMed:1489761 ]
Soine PJ, Soine WH: High-performance liquid chromatographic determination of the diastereomers of 1-(beta-D-glucopyranosyl)amobarbital in urine. J Chromatogr. 1987 Nov 27;422:309-14. [PubMed:3437019 ]
Maynert EW: The alcoholic metabolites of pentobarbital and amobarbital in man. J Pharmacol Exp Ther. 1965 Oct;150(1):118-21. [PubMed:5855308 ]
Kim HS, Wan X, Mathers DA, Puil E: Selective GABA-receptor actions of amobarbital on thalamic neurons. Br J Pharmacol. 2004 Oct;143(4):485-94. Epub 2004 Sep 20. [PubMed:15381635 ]

Enzymes

Enzyme Details

1. Cytochrome P450 2A6

General function:: Involved in monooxygenase activity
Specific function:: Exhibits a high coumarin 7-hydroxylase activity. Can act in the hydroxylation of the anti-cancer drugs cyclophosphamide and ifosphamide. Competent in the metabolic activation of aflatoxin B1. Constitutes the major nicotine C-oxidase. Acts as a 1,4-cineole 2-exo-monooxygenase. Possesses low phenacetin O-deethylation activity.
Gene Name:: CYP2A6
Uniprot ID:: P11509
Molecular weight:: 56517.005

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. Glutamate receptor, ionotropic kainate 2

General function:: Involved in ionotropic glutamate receptor activity
Specific function:: Ionotropic glutamate receptor. L-glutamate acts as an excitatory neurotransmitter at many synapses in the central nervous system. Binding of the excitatory neurotransmitter L- glutamate induces a conformation change, leading to the opening of the cation channel, and thereby converts the chemical signal to an electrical impulse. The receptor then desensitizes rapidly and enters a transient inactive state, characterized by the presence of bound agonist. May be involved in the transmission of light information from the retina to the hypothalamus. Modulates cell surface expression of NETO2
Gene Name:: GRIK2
Uniprot ID:: Q13002
Molecular weight:: 102582.5

References

Yamakura T, Bertaccini E, Trudell JR, Harris RA: Anesthetics and ion channels: molecular models and sites of action. Annu Rev Pharmacol Toxicol. 2001;41:23-51. [PubMed:11264449 ]
Krasowski MD, Harrison NL: General anaesthetic actions on ligand-gated ion channels. Cell Mol Life Sci. 1999 Aug 15;55(10):1278-303. [PubMed:10487207 ]

Enzyme Details

3. Glutamate receptor 2

General function:: Involved in ionotropic glutamate receptor activity
Specific function:: Ionotropic glutamate receptor. L-glutamate acts as an excitatory neurotransmitter at many synapses in the central nervous system. Binding of the excitatory neurotransmitter L- glutamate induces a conformation change, leading to the opening of the cation channel, and thereby converts the chemical signal to an electrical impulse. The receptor then desensitizes rapidly and enters a transient inactive state, characterized by the presence of bound agonist
Gene Name:: GRIA2
Uniprot ID:: P42262
Molecular weight:: 98820.3

References

Yamakura T, Bertaccini E, Trudell JR, Harris RA: Anesthetics and ion channels: molecular models and sites of action. Annu Rev Pharmacol Toxicol. 2001;41:23-51. [PubMed:11264449 ]
Krasowski MD, Harrison NL: General anaesthetic actions on ligand-gated ion channels. Cell Mol Life Sci. 1999 Aug 15;55(10):1278-303. [PubMed:10487207 ]

Enzyme Details

4. 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

Whiting PJ: The GABAA receptor gene family: new opportunities for drug development. Curr Opin Drug Discov Devel. 2003 Sep;6(5):648-57. [PubMed:14579514 ]
Mehta AK, Ticku MK: An update on GABAA receptors. Brain Res Brain Res Rev. 1999 Apr;29(2-3):196-217. [PubMed:10209232 ]
Krasowski MD, Harrison NL: General anaesthetic actions on ligand-gated ion channels. Cell Mol Life Sci. 1999 Aug 15;55(10):1278-303. [PubMed:10487207 ]
Yamakura T, Bertaccini E, Trudell JR, Harris RA: Anesthetics and ion channels: molecular models and sites of action. Annu Rev Pharmacol Toxicol. 2001;41:23-51. [PubMed:11264449 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

Enzyme Details

5. 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

Yamakura T, Bertaccini E, Trudell JR, Harris RA: Anesthetics and ion channels: molecular models and sites of action. Annu Rev Pharmacol Toxicol. 2001;41:23-51. [PubMed:11264449 ]
Mehta AK, Ticku MK: An update on GABAA receptors. Brain Res Brain Res Rev. 1999 Apr;29(2-3):196-217. [PubMed:10209232 ]

Enzyme Details

6. 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

Yamakura T, Bertaccini E, Trudell JR, Harris RA: Anesthetics and ion channels: molecular models and sites of action. Annu Rev Pharmacol Toxicol. 2001;41:23-51. [PubMed:11264449 ]
Mehta AK, Ticku MK: An update on GABAA receptors. Brain Res Brain Res Rev. 1999 Apr;29(2-3):196-217. [PubMed:10209232 ]

Enzyme Details

7. 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

Mehta AK, Ticku MK: An update on GABAA receptors. Brain Res Brain Res Rev. 1999 Apr;29(2-3):196-217. [PubMed:10209232 ]

Enzyme Details

8. 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

Yamakura T, Bertaccini E, Trudell JR, Harris RA: Anesthetics and ion channels: molecular models and sites of action. Annu Rev Pharmacol Toxicol. 2001;41:23-51. [PubMed:11264449 ]
Mehta AK, Ticku MK: An update on GABAA receptors. Brain Res Brain Res Rev. 1999 Apr;29(2-3):196-217. [PubMed:10209232 ]

Enzyme Details

9. 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

Mehta AK, Ticku MK: An update on GABAA receptors. Brain Res Brain Res Rev. 1999 Apr;29(2-3):196-217. [PubMed:10209232 ]
Yamakura T, Bertaccini E, Trudell JR, Harris RA: Anesthetics and ion channels: molecular models and sites of action. Annu Rev Pharmacol Toxicol. 2001;41:23-51. [PubMed:11264449 ]

Showing metabocard for Amobarbital (HMDB0015440)

MOL for HMDB0015440 (Amobarbital)

3D MOL for HMDB0015440 (Amobarbital)

3D SDF for HMDB0015440 (Amobarbital)

3D-SDF for HMDB0015440 (Amobarbital)

PDB for HMDB0015440 (Amobarbital)

3D PDB for HMDB0015440 (Amobarbital)

SMILES for HMDB0015440 (Amobarbital)

INCHI for HMDB0015440 (Amobarbital)

Structure for HMDB0015440 (Amobarbital)

3D Structure for HMDB0015440 (Amobarbital)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

Enzymes

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