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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:50 UTC

Update Date

2022-03-07 02:51:48 UTC

HMDB ID

HMDB0014977

Secondary Accession Numbers

HMDB14977

Metabolite Identification

Common Name

Tolazamide

Description

Tolazamide is only found in individuals that have used or taken this drug. It is a sulphonylurea hypoglycemic agent with actions and uses similar to those of chlorpropamide. [PubChem]Sulfonylureas likely bind to ATP-sensitive potassium-channel receptors on the pancreatic cell surface, reducing potassium conductance and causing depolarization of the membrane. Depolarization stimulates calcium ion influx through voltage-sensitive calcium channels, raising intracellular concentrations of calcium ions, which induces the secretion, or exocytosis, of insulin.

Structure

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

HMDB0014977
     RDKit          3D
Tolazamide
 42 43  0  0  0  0  0  0  0  0999 V2000
    4.6067    2.6434    0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0787    1.2498    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9610    0.5119   -0.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674   -0.7807   -0.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -1.3388    0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4570   -2.9657    0.3329 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.8295   -3.6258    1.6294 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0518   -3.8121   -0.7794 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7445   -2.9774    0.1788 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270   -1.8256   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7184   -0.8237   -0.5488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3786   -1.8324   -0.4003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1992   -0.8143   -0.8180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6276   -1.1668   -0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1389   -0.0555    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6776    1.0637    0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5077    2.1214    0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4686    1.6841   -0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7788    0.4341   -0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2025   -0.6072    1.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6971    0.6908    1.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6830    2.9962   -0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5850    2.6219    0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8718    3.2587    0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2635    0.9618   -1.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3940   -1.3167   -1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2379   -3.8527    0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650   -2.7494   -0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0711   -1.4997   -1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5996   -2.1388    0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2949   -0.0969    0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0103    0.5762   -0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6021    1.5256    0.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9473    0.9558    1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0804    2.2616    1.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9440    3.0486    0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7442    2.0351   -1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6653    2.4779   -0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1628    0.2700    0.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8970    0.6417   -0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152   -1.0018    2.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7809    1.2517    2.3192 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  2  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  5 20  1  0
 20 21  2  0
 21  2  1  0
 19 13  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  4 26  1  0
  9 27  1  0
 12 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 15 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
M  END

839
  Mrv0541 02231215022D          

 21 22  0  0  0  0            999 V2000
    4.5080   -1.3162    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.3339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955   -0.6017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205   -2.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.1589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.3339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.9036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245    2.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495    2.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0101    2.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8638    2.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1937    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6803    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014977

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C14H21N3O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18)

> <INCHI_KEY>
OUDSBRTVNLOZBN-UHFFFAOYSA-N

> <FORMULA>
C14H21N3O3S

> <MOLECULAR_WEIGHT>
311.4

> <EXACT_MASS>
311.130362243

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.82197399479278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(azepan-1-yl)-3-(4-methylbenzenesulfonyl)urea

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
1.9119900006666664

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.165952319349092

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.072017517776506

> <JCHEM_PKA_STRONGEST_BASIC>
1.6132861507929601

> <JCHEM_POLAR_SURFACE_AREA>
78.51

> <JCHEM_REFRACTIVITY>
81.33610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tolazamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014977
     RDKit          3D
Tolazamide
 42 43  0  0  0  0  0  0  0  0999 V2000
    4.6067    2.6434    0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0787    1.2498    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9610    0.5119   -0.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674   -0.7807   -0.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -1.3388    0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4570   -2.9657    0.3329 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.8295   -3.6258    1.6294 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0518   -3.8121   -0.7794 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7445   -2.9774    0.1788 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270   -1.8256   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7184   -0.8237   -0.5488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3786   -1.8324   -0.4003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1992   -0.8143   -0.8180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6276   -1.1668   -0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1389   -0.0555    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6776    1.0637    0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5077    2.1214    0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4686    1.6841   -0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7788    0.4341   -0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2025   -0.6072    1.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6971    0.6908    1.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6830    2.9962   -0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5850    2.6219    0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8718    3.2587    0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2635    0.9618   -1.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3940   -1.3167   -1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2379   -3.8527    0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650   -2.7494   -0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0711   -1.4997   -1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5996   -2.1388    0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2949   -0.0969    0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0103    0.5762   -0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6021    1.5256    0.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9473    0.9558    1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0804    2.2616    1.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9440    3.0486    0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7442    2.0351   -1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6653    2.4779   -0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1628    0.2700    0.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8970    0.6417   -0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152   -1.0018    2.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7809    1.2517    2.3192 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  2  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  5 20  1  0
 20 21  2  0
 21  2  1  0
 19 13  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  4 26  1  0
  9 27  1  0
 12 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 15 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 839                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0       8.415  -2.457   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0       8.415   0.623   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       7.645  -1.123   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       9.185  -3.790   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      11.082   2.163   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      11.082   0.623   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       9.748  -1.687   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      10.312   5.537   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.852   5.537   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.352   4.333   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.812   4.333   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.695   2.832   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.470   2.832   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.748  -0.147   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.081  -3.227   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.748  -2.457   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.081  -4.767   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.414  -4.767   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.414  -3.227   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.748  -5.537   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.080  -5.537   0.000  0.00  0.00           C+0
CONECT    1    3    4    7   15                                             
CONECT    2   14                                                            
CONECT    3    1                                                            
CONECT    4    1                                                            
CONECT    5    6   12   13                                                  
CONECT    6    5   14                                                       
CONECT    7    1   14                                                       
CONECT    8    9   10                                                       
CONECT    9    8   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12    5   10                                                       
CONECT   13    5   11                                                       
CONECT   14    2    6    7                                                  
CONECT   15    1   16   17                                                  
CONECT   16   15   19                                                       
CONECT   17   15   20                                                       
CONECT   18   19   20   21                                                  
CONECT   19   16   18                                                       
CONECT   20   17   18                                                       
CONECT   21   18                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0014977
HETATM    1  C1  UNL     1       4.607   2.643   0.176  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.079   1.250   0.180  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.961   0.512  -0.978  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.467  -0.781  -0.955  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.088  -1.339   0.244  1.00  0.00           C  
HETATM    6  S1  UNL     1       2.457  -2.966   0.333  1.00  0.00           S  
HETATM    7  O1  UNL     1       2.829  -3.626   1.629  1.00  0.00           O  
HETATM    8  O2  UNL     1       3.052  -3.812  -0.779  1.00  0.00           O  
HETATM    9  N1  UNL     1       0.744  -2.977   0.179  1.00  0.00           N  
HETATM   10  C6  UNL     1       0.027  -1.826  -0.275  1.00  0.00           C  
HETATM   11  O3  UNL     1       0.718  -0.824  -0.549  1.00  0.00           O  
HETATM   12  N2  UNL     1      -1.379  -1.832  -0.400  1.00  0.00           N  
HETATM   13  N3  UNL     1      -2.199  -0.814  -0.818  1.00  0.00           N  
HETATM   14  C7  UNL     1      -3.628  -1.167  -0.470  1.00  0.00           C  
HETATM   15  C8  UNL     1      -4.139  -0.055   0.181  1.00  0.00           C  
HETATM   16  C9  UNL     1      -4.678   1.064   0.846  1.00  0.00           C  
HETATM   17  C10 UNL     1      -3.508   2.121   0.796  1.00  0.00           C  
HETATM   18  C11 UNL     1      -2.469   1.684  -0.236  1.00  0.00           C  
HETATM   19  C12 UNL     1      -1.779   0.434  -0.240  1.00  0.00           C  
HETATM   20  C13 UNL     1       3.203  -0.607   1.406  1.00  0.00           C  
HETATM   21  C14 UNL     1       3.697   0.691   1.390  1.00  0.00           C  
HETATM   22  H1  UNL     1       4.683   2.996  -0.867  1.00  0.00           H  
HETATM   23  H2  UNL     1       5.585   2.622   0.695  1.00  0.00           H  
HETATM   24  H3  UNL     1       3.872   3.259   0.755  1.00  0.00           H  
HETATM   25  H4  UNL     1       4.264   0.962  -1.906  1.00  0.00           H  
HETATM   26  H5  UNL     1       3.394  -1.317  -1.887  1.00  0.00           H  
HETATM   27  H6  UNL     1       0.238  -3.853   0.426  1.00  0.00           H  
HETATM   28  H7  UNL     1      -1.865  -2.749  -0.138  1.00  0.00           H  
HETATM   29  H8  UNL     1      -4.071  -1.500  -1.434  1.00  0.00           H  
HETATM   30  H9  UNL     1      -3.600  -2.139   0.118  1.00  0.00           H  
HETATM   31  H10 UNL     1      -3.295  -0.097   0.949  1.00  0.00           H  
HETATM   32  H11 UNL     1      -4.010   0.576  -0.763  1.00  0.00           H  
HETATM   33  H12 UNL     1      -5.602   1.526   0.421  1.00  0.00           H  
HETATM   34  H13 UNL     1      -4.947   0.956   1.930  1.00  0.00           H  
HETATM   35  H14 UNL     1      -3.080   2.262   1.781  1.00  0.00           H  
HETATM   36  H15 UNL     1      -3.944   3.049   0.381  1.00  0.00           H  
HETATM   37  H16 UNL     1      -2.744   2.035  -1.276  1.00  0.00           H  
HETATM   38  H17 UNL     1      -1.665   2.478  -0.010  1.00  0.00           H  
HETATM   39  H18 UNL     1      -1.163   0.270   0.702  1.00  0.00           H  
HETATM   40  H19 UNL     1      -0.897   0.642  -0.967  1.00  0.00           H  
HETATM   41  H20 UNL     1       2.915  -1.002   2.381  1.00  0.00           H  
HETATM   42  H21 UNL     1       3.781   1.252   2.319  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    3   21
CONECT    3    4   25
CONECT    4    5    5   26
CONECT    5    6   20
CONECT    6    7    7    8    8
CONECT    6    9
CONECT    9   10   27
CONECT   10   11   11   12
CONECT   12   13   28
CONECT   13   14   19
CONECT   14   15   29   30
CONECT   15   16   31   32
CONECT   16   17   33   34
CONECT   17   18   35   36
CONECT   18   19   37   38
CONECT   19   39   40
CONECT   20   21   21   41
CONECT   21   42
END

HMDB0014977
     RDKit          3D
Tolazamide
 42 43  0  0  0  0  0  0  0  0999 V2000
    4.6067    2.6434    0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0787    1.2498    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9610    0.5119   -0.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674   -0.7807   -0.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -1.3388    0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4570   -2.9657    0.3329 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.8295   -3.6258    1.6294 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0518   -3.8121   -0.7794 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7445   -2.9774    0.1788 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270   -1.8256   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7184   -0.8237   -0.5488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3786   -1.8324   -0.4003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1992   -0.8143   -0.8180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6276   -1.1668   -0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1389   -0.0555    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6776    1.0637    0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5077    2.1214    0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4686    1.6841   -0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7788    0.4341   -0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2025   -0.6072    1.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6971    0.6908    1.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6830    2.9962   -0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5850    2.6219    0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8718    3.2587    0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2635    0.9618   -1.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3940   -1.3167   -1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2379   -3.8527    0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650   -2.7494   -0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0711   -1.4997   -1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5996   -2.1388    0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2949   -0.0969    0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0103    0.5762   -0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6021    1.5256    0.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9473    0.9558    1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0804    2.2616    1.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9440    3.0486    0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7442    2.0351   -1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6653    2.4779   -0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1628    0.2700    0.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8970    0.6417   -0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152   -1.0018    2.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7809    1.2517    2.3192 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  2  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  5 20  1  0
 20 21  2  0
 21  2  1  0
 19 13  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  4 26  1  0
  9 27  1  0
 12 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 15 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(Hexahydro-1-azepinyl)-3-p-tolylsulfonylurea	ChEBI
1-(Hexahydro-1H-azepin-1-yl)-3-(p-tolylsulfonyl)urea	ChEBI
4-(p-Tolylsulfonyl)-1,1-hexamethylenesemicarbazide	ChEBI
BRN 1323565	ChEBI
CCRIS 591	ChEBI
Diabewas	ChEBI
EINECS 214-588-3	ChEBI
N-(p-Toluenesulfonyl)-n'-hexamethyleniminourea	ChEBI
N-{[(hexahydro-1H-azepin-1-yl)-amino]carbonyl}-4-methylbenzenesulfonamide	ChEBI
Norglycin	ChEBI
Tolazamida	ChEBI
Tolazamidum	ChEBI
Tolinase	ChEBI
U 17835	ChEBI
U-17835	ChEBI
1-(Hexahydro-1-azepinyl)-3-p-tolylsulphonylurea	Generator
1-(Hexahydro-1H-azepin-1-yl)-3-(p-tolylsulphonyl)urea	Generator
4-(p-Tolylsulphonyl)-1,1-hexamethylenesemicarbazide	Generator
N-(p-Toluenesulphonyl)-n'-hexamethyleniminourea	Generator
N-{[(hexahydro-1H-azepin-1-yl)-amino]carbonyl}-4-methylbenzenesulphonamide	Generator
Pharmacia brand OF tolazamide	HMDB

Chemical Formula

C₁₄H₂₁N₃O₃S

Average Molecular Weight

311.4

Monoisotopic Molecular Weight

311.130362243

IUPAC Name

1-(azepan-1-yl)-3-(4-methylbenzenesulfonyl)urea

Traditional Name

tolazamide

CAS Registry Number

1156-19-0

SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1

InChI Identifier

InChI=1S/C14H21N3O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18)

InChI Key

OUDSBRTVNLOZBN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Benzenesulfonamides

Alternative Parents

Substituents

Benzenesulfonamide
Tosyl compound
Benzenesulfonyl group
Azepane
Toluene
Sulfonylurea
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Aminosulfonyl compound
Sulfonyl
Hydrazone
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

N-sulfonylurea (CHEBI:9613 )

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0014977)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	170 - 173 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.31 g/L	Not Available
LogP	2.5	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	173.317	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000736

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.31 g/L	ALOGPS
logP	1.4	ALOGPS
logP	1.91	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	4.07	ChemAxon
pKa (Strongest Basic)	1.61	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	78.51 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	81.34 m³·mol⁻¹	ChemAxon
Polarizability	32.82 Å³	ChemAxon
Number of Rings	2	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]+	174.26	31661259
DarkChem	[M-H]-	168.68	31661259
DeepCCS	[M+H]+	171.309	30932474
DeepCCS	[M-H]-	168.913	30932474
DeepCCS	[M-2H]-	201.869	30932474
DeepCCS	[M+Na]+	177.342	30932474
AllCCS	[M+H]+	172.7	32859911
AllCCS	[M+H-H2O]+	169.4	32859911
AllCCS	[M+NH4]+	175.8	32859911
AllCCS	[M+Na]+	176.7	32859911
AllCCS	[M-H]-	171.2	32859911
AllCCS	[M+Na-2H]-	171.4	32859911
AllCCS	[M+HCOO]-	171.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tolazamide	CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1	3758.2	Standard polar	33892256
Tolazamide	CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1	1938.6	Standard non polar	33892256
Tolazamide	CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1	2673.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tolazamide,1TMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(=O)NN2CCCCCC2)[Si](C)(C)C)C=C1	2641.5	Semi standard non polar	33892256
Tolazamide,1TMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(=O)NN2CCCCCC2)[Si](C)(C)C)C=C1	2512.1	Standard non polar	33892256
Tolazamide,1TMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(=O)NN2CCCCCC2)[Si](C)(C)C)C=C1	3912.5	Standard polar	33892256
Tolazamide,1TMS,isomer #2	CC1=CC=C(S(=O)(=O)NC(=O)N(N2CCCCCC2)[Si](C)(C)C)C=C1	2620.2	Semi standard non polar	33892256
Tolazamide,1TMS,isomer #2	CC1=CC=C(S(=O)(=O)NC(=O)N(N2CCCCCC2)[Si](C)(C)C)C=C1	2553.7	Standard non polar	33892256
Tolazamide,1TMS,isomer #2	CC1=CC=C(S(=O)(=O)NC(=O)N(N2CCCCCC2)[Si](C)(C)C)C=C1	3875.9	Standard polar	33892256
Tolazamide,2TMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(=O)N(N2CCCCCC2)[Si](C)(C)C)[Si](C)(C)C)C=C1	2576.0	Semi standard non polar	33892256
Tolazamide,2TMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(=O)N(N2CCCCCC2)[Si](C)(C)C)[Si](C)(C)C)C=C1	2720.2	Standard non polar	33892256
Tolazamide,2TMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(=O)N(N2CCCCCC2)[Si](C)(C)C)[Si](C)(C)C)C=C1	3664.3	Standard polar	33892256
Tolazamide,1TBDMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(=O)NN2CCCCCC2)[Si](C)(C)C(C)(C)C)C=C1	2894.5	Semi standard non polar	33892256
Tolazamide,1TBDMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(=O)NN2CCCCCC2)[Si](C)(C)C(C)(C)C)C=C1	2743.2	Standard non polar	33892256
Tolazamide,1TBDMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(=O)NN2CCCCCC2)[Si](C)(C)C(C)(C)C)C=C1	3987.9	Standard polar	33892256
Tolazamide,1TBDMS,isomer #2	CC1=CC=C(S(=O)(=O)NC(=O)N(N2CCCCCC2)[Si](C)(C)C(C)(C)C)C=C1	2841.0	Semi standard non polar	33892256
Tolazamide,1TBDMS,isomer #2	CC1=CC=C(S(=O)(=O)NC(=O)N(N2CCCCCC2)[Si](C)(C)C(C)(C)C)C=C1	2810.9	Standard non polar	33892256
Tolazamide,1TBDMS,isomer #2	CC1=CC=C(S(=O)(=O)NC(=O)N(N2CCCCCC2)[Si](C)(C)C(C)(C)C)C=C1	3909.5	Standard polar	33892256
Tolazamide,2TBDMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(=O)N(N2CCCCCC2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3070.6	Semi standard non polar	33892256
Tolazamide,2TBDMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(=O)N(N2CCCCCC2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3214.0	Standard non polar	33892256
Tolazamide,2TBDMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(=O)N(N2CCCCCC2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3717.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tolazamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0007-9530000000-1efba84cf35a7c3462e8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tolazamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-06r6-9500000000-41e71d724a7515763bb7	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 - Tolazamide LC-ESI-qTof , Positive-QTOF	splash10-001i-0119000000-08f98037ec7196f2922f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tolazamide LC-ESI-qTof , Positive-QTOF	splash10-00kg-6901000000-edb181b207ba0c040d5e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tolazamide , positive-QTOF	splash10-001i-0119000000-08f98037ec7196f2922f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tolazamide , positive-QTOF	splash10-00kg-6901000000-edb181b207ba0c040d5e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tolazamide 15V, Positive-QTOF	splash10-03di-0209000000-bedb05b5a97e0908596d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tolazamide 30V, Positive-QTOF	splash10-014i-4901000000-a1ee7e5f83476a046f2c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tolazamide 60V, Positive-QTOF	splash10-014m-9400000000-3f489397c4cc0115550a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tolazamide 45V, Positive-QTOF	splash10-014j-7900000000-2ef187297f5318cde541	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tolazamide 90V, Negative-QTOF	splash10-056r-9600000000-79b4a41348e060a885cb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tolazamide 45V, Positive-QTOF	splash10-014j-7900000000-03a2caa6a6a16dcc961e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tolazamide 15V, Negative-QTOF	splash10-0229-0908000000-8344640fb69c0a69b641	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tolazamide 30V, Negative-QTOF	splash10-00di-0900000000-9f30fc8ec61a1c86f54e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tolazamide 90V, Positive-QTOF	splash10-006x-9000000000-7a341cee1d086348c0cd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tolazamide 75V, Positive-QTOF	splash10-00r7-9100000000-3c4b583b1c32a728bc9f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tolazamide 75V, Negative-QTOF	splash10-0a4i-4900000000-2be60e1fa0ecff75b17a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tolazamide 60V, Negative-QTOF	splash10-05fr-1900000000-035f71a8c50843cec3a6	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tolazamide 10V, Positive-QTOF	splash10-03di-2916000000-f998a4bd881fca969a3a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tolazamide 20V, Positive-QTOF	splash10-03di-3900000000-073057c545546aaa0511	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tolazamide 40V, Positive-QTOF	splash10-0avm-9100000000-96cc995c9c21a62b0291	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tolazamide 10V, Negative-QTOF	splash10-03di-1927000000-6672f320a126a06c90de	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tolazamide 20V, Negative-QTOF	splash10-03k9-1900000000-fc714c59b068c2d0bfbd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tolazamide 40V, Negative-QTOF	splash10-00fr-8910000000-7907f8e51f6cee4e2e2e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tolazamide 10V, Positive-QTOF	splash10-03di-0209000000-b918c838d9ee432978cf	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tolazamide 20V, Positive-QTOF	splash10-0007-9302000000-89635c793cbf932550ab	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tolazamide 40V, Positive-QTOF	splash10-0006-9100000000-3d92be1e62349f90d27c	2021-10-11	Wishart Lab	View Spectrum

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 DB00839	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00839	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

DB00839

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5302

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Tolazamide

METLIN ID

Not Available

PubChem Compound

5503

PDB ID

Not Available

ChEBI ID

9613

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. ATP-sensitive inward rectifier potassium channel 1

General function:: Involved in inward rectifier potassium channel activity
Specific function:: In the kidney, probably plays a major role in potassium homeostasis. Inward rectifier potassium channels are characterized by a greater tendency to allow potassium to flow into the cell rather than out of it. Their voltage dependence is regulated by the concentration of extracellular potassium; as external potassium is raised, the voltage range of the channel opening shifts to more positive voltages. The inward rectification is mainly due to the blockage of outward current by internal magnesium. This channel is activated by internal ATP and can be blocked by external barium
Gene Name:: KCNJ1
Uniprot ID:: P48048
Molecular weight:: 44794.6

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Szabo C, Salzman AL: Inhibition of ATP-activated potassium channels exerts pressor effects and improves survival in a rat model of severe hemorrhagic shock. Shock. 1996 Jun;5(6):391-4. [PubMed:8799949 ]
Asano K, Cortes P, Garvin JL, Riser BL, Rodriguez-Barbero A, Szamosfalvi B, Yee J: Characterization of the rat mesangial cell type 2 sulfonylurea receptor. Kidney Int. 1999 Jun;55(6):2289-98. [PubMed:10354277 ]

Showing metabocard for Tolazamide (HMDB0014977)

MOL for HMDB0014977 (Tolazamide)

3D MOL for HMDB0014977 (Tolazamide)

3D SDF for HMDB0014977 (Tolazamide)

3D-SDF for HMDB0014977 (Tolazamide)

PDB for HMDB0014977 (Tolazamide)

3D PDB for HMDB0014977 (Tolazamide)

SMILES for HMDB0014977 (Tolazamide)

INCHI for HMDB0014977 (Tolazamide)

Structure for HMDB0014977 (Tolazamide)

3D Structure for HMDB0014977 (Tolazamide)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References