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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:23:18 UTC

Update Date

2021-09-26 23:17:18 UTC

HMDB ID

HMDB0259636

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Axid Ar

Description

Nizatidine, also known as acinon or axid, belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. 2,4-disubstituted thiazoles are compounds containing a thiazole ring substituted at the positions 2 and 3. Nizatidine is a drug which is used for the treatment of acid-reflux disorders (gerd), peptic ulcer disease, active benign gastric ulcer, and active duodenal ulcer. In humans, nizatidine is involved in the nizatidine action pathway. Nizatidine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Nizatidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Axid ar is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Axid Ar is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0259636
     RDKit          3D
Axid Ar
 42 42  0  0  0  0  0  0  0  0999 V2000
   -3.7171    0.5220   -2.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8332   -0.2038   -0.8287 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1442   -1.4204   -0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7021   -2.5467   -0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9456   -2.5244   -1.6518 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.9695   -1.9760   -1.1691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1116   -3.1114   -2.8910 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.8775   -1.4272    0.1121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6091   -0.5637    1.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5185    0.8967    0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1627    1.8614    2.3905 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4704    1.4570    3.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5033    1.9532    2.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0751    3.2037    2.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1137    3.1828    0.7275 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702    1.6123    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3746    0.9488   -1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2389   -0.1172   -0.5926 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525   -0.7838   -1.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5396   -1.0942    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832    1.1826    1.0282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5431   -0.1274   -2.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6473    1.0890   -2.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9010    1.2981   -2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4491    0.1704   -0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1710   -3.4790   -0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1747   -2.1201   -0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024   -0.8424    1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3302   -0.7074    2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6610    1.0831    0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4040    1.3176    0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5293    0.3562    3.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6684    1.9074    3.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779    3.9849    2.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917    1.6642   -1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423    0.4984   -1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469   -1.5892   -2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8055   -1.2877   -1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9513   -0.0945   -2.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5348   -1.3357   -0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782   -0.7914    1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1270   -2.0460    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 16 21  2  0
 21 13  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  4 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 12 32  1  0
 12 33  1  0
 14 34  1  0
 17 35  1  0
 17 36  1  0
 19 37  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
M  CHG  2   5   1   7  -1
M  END


  Mrv1572004121615242D          

 21 21  0  0  0  0            999 V2000
   -1.3246   -1.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5793   -1.2055    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1246   -1.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8284   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5737   -1.6195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2777   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0285   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0285   -0.3773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8152   -0.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3121   -0.7914    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8152   -1.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0636    0.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0231   -1.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8722    0.8366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4468    0.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1198    1.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7332   -1.1937    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7197   -0.3656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4468   -1.5903    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3091   -0.3880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5947    0.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
  6 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  4  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  CHG  2  17   1  19  -1
M  END
> <DATABASE_ID>
HMDB0259636

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC(NCCSCC1=CSC(CN(C)C)=N1)=C[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3

> <INCHI_KEY>
SGXXNSQHWDMGGP-UHFFFAOYSA-N

> <FORMULA>
C12H21N5O2S2

> <MOLECULAR_WEIGHT>
331.45

> <EXACT_MASS>
331.113667284

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
35.54285423122338

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl[(4-{[(2-{[1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}-1,3-thiazol-2-yl)methyl]amine

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.7723133526666662

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.54377439339421

> <JCHEM_POLAR_SURFACE_AREA>
83.33

> <JCHEM_REFRACTIVITY>
95.83799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethyl[(4-{[(2-{[1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}-1,3-thiazol-2-yl)methyl]amine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259636
     RDKit          3D
Axid Ar
 42 42  0  0  0  0  0  0  0  0999 V2000
   -3.7171    0.5220   -2.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8332   -0.2038   -0.8287 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1442   -1.4204   -0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7021   -2.5467   -0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9456   -2.5244   -1.6518 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.9695   -1.9760   -1.1691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1116   -3.1114   -2.8910 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.8775   -1.4272    0.1121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6091   -0.5637    1.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5185    0.8967    0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1627    1.8614    2.3905 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4704    1.4570    3.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5033    1.9532    2.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0751    3.2037    2.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1137    3.1828    0.7275 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702    1.6123    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3746    0.9488   -1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2389   -0.1172   -0.5926 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525   -0.7838   -1.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5396   -1.0942    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832    1.1826    1.0282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5431   -0.1274   -2.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6473    1.0890   -2.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9010    1.2981   -2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4491    0.1704   -0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1710   -3.4790   -0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1747   -2.1201   -0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024   -0.8424    1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3302   -0.7074    2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6610    1.0831    0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4040    1.3176    0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5293    0.3562    3.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6684    1.9074    3.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779    3.9849    2.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917    1.6642   -1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423    0.4984   -1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469   -1.5892   -2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8055   -1.2877   -1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9513   -0.0945   -2.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5348   -1.3357   -0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782   -0.7914    1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1270   -2.0460    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 16 21  2  0
 21 13  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  4 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 12 32  1  0
 12 33  1  0
 14 34  1  0
 17 35  1  0
 17 36  1  0
 19 37  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
M  CHG  2   5   1   7  -1
M  END

HEADER    PROTEIN                                 12-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-16         0                                  
HETATM    1  C   UNK     0      -2.473  -3.023   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0      -1.081  -2.250   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       0.233  -3.023   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.546  -2.250   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.938  -3.023   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       4.252  -2.250   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.786  -2.250   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -3.786  -0.704   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -5.255  -0.241   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0      -6.183  -1.477   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0      -5.255  -2.714   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.719   1.228   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.643  -3.023   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -7.228   1.562   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -8.301   0.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.690   3.023   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       6.969  -2.228   0.000  0.00  0.00           N+1
HETATM   18  O   UNK     0       6.943  -0.683   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       8.301  -2.969   0.000  0.00  0.00           O-1
HETATM   20  N   UNK     0       4.310  -0.724   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       2.977   0.116   0.000  0.00  0.00           C+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5   13   20                                                  
CONECT    7    1    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    7                                                       
CONECT   12    9   14                                                       
CONECT   13    6   17                                                       
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   13   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20    6   21                                                       
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

COMPND    HMDB0259636
HETATM    1  C1  UNL     1      -3.717   0.522  -2.063  1.00  0.00           C  
HETATM    2  N1  UNL     1      -3.833  -0.204  -0.829  1.00  0.00           N  
HETATM    3  C2  UNL     1      -3.144  -1.420  -0.571  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.702  -2.547  -0.981  1.00  0.00           C  
HETATM    5  N2  UNL     1      -4.946  -2.524  -1.652  1.00  0.00           N1+
HETATM    6  O1  UNL     1      -5.970  -1.976  -1.169  1.00  0.00           O  
HETATM    7  O2  UNL     1      -5.112  -3.111  -2.891  1.00  0.00           O1-
HETATM    8  N3  UNL     1      -1.878  -1.427   0.112  1.00  0.00           N  
HETATM    9  C4  UNL     1      -1.609  -0.564   1.217  1.00  0.00           C  
HETATM   10  C5  UNL     1      -1.518   0.897   0.867  1.00  0.00           C  
HETATM   11  S1  UNL     1      -1.163   1.861   2.391  1.00  0.00           S  
HETATM   12  C6  UNL     1       0.470   1.457   3.026  1.00  0.00           C  
HETATM   13  C7  UNL     1       1.503   1.953   2.013  1.00  0.00           C  
HETATM   14  C8  UNL     1       2.075   3.204   2.080  1.00  0.00           C  
HETATM   15  S2  UNL     1       3.114   3.183   0.728  1.00  0.00           S  
HETATM   16  C9  UNL     1       2.770   1.612   0.161  1.00  0.00           C  
HETATM   17  C10 UNL     1       3.375   0.949  -1.038  1.00  0.00           C  
HETATM   18  N4  UNL     1       4.239  -0.117  -0.593  1.00  0.00           N  
HETATM   19  C11 UNL     1       4.852  -0.784  -1.736  1.00  0.00           C  
HETATM   20  C12 UNL     1       3.540  -1.094   0.216  1.00  0.00           C  
HETATM   21  N5  UNL     1       1.883   1.183   1.028  1.00  0.00           N  
HETATM   22  H1  UNL     1      -3.543  -0.127  -2.924  1.00  0.00           H  
HETATM   23  H2  UNL     1      -4.647   1.089  -2.222  1.00  0.00           H  
HETATM   24  H3  UNL     1      -2.901   1.298  -2.026  1.00  0.00           H  
HETATM   25  H4  UNL     1      -4.449   0.170  -0.081  1.00  0.00           H  
HETATM   26  H5  UNL     1      -3.171  -3.479  -0.782  1.00  0.00           H  
HETATM   27  H6  UNL     1      -1.175  -2.120  -0.272  1.00  0.00           H  
HETATM   28  H7  UNL     1      -0.602  -0.842   1.640  1.00  0.00           H  
HETATM   29  H8  UNL     1      -2.330  -0.707   2.067  1.00  0.00           H  
HETATM   30  H9  UNL     1      -0.661   1.083   0.192  1.00  0.00           H  
HETATM   31  H10 UNL     1      -2.404   1.318   0.390  1.00  0.00           H  
HETATM   32  H11 UNL     1       0.529   0.356   3.138  1.00  0.00           H  
HETATM   33  H12 UNL     1       0.668   1.907   3.998  1.00  0.00           H  
HETATM   34  H13 UNL     1       1.878   3.985   2.837  1.00  0.00           H  
HETATM   35  H14 UNL     1       3.892   1.664  -1.679  1.00  0.00           H  
HETATM   36  H15 UNL     1       2.542   0.498  -1.609  1.00  0.00           H  
HETATM   37  H16 UNL     1       4.147  -1.589  -2.091  1.00  0.00           H  
HETATM   38  H17 UNL     1       5.805  -1.288  -1.470  1.00  0.00           H  
HETATM   39  H18 UNL     1       4.951  -0.094  -2.597  1.00  0.00           H  
HETATM   40  H19 UNL     1       2.535  -1.336  -0.132  1.00  0.00           H  
HETATM   41  H20 UNL     1       3.578  -0.791   1.297  1.00  0.00           H  
HETATM   42  H21 UNL     1       4.127  -2.046   0.167  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25
CONECT    3    4    4    8
CONECT    4    5   26
CONECT    5    6    6    7
CONECT    8    9   27
CONECT    9   10   28   29
CONECT   10   11   30   31
CONECT   11   12
CONECT   12   13   32   33
CONECT   13   14   14   21
CONECT   14   15   34
CONECT   15   16
CONECT   16   17   21   21
CONECT   17   18   35   36
CONECT   18   19   20
CONECT   19   37   38   39
CONECT   20   40   41   42
END

HMDB0259636
     RDKit          3D
Axid Ar
 42 42  0  0  0  0  0  0  0  0999 V2000
   -3.7171    0.5220   -2.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8332   -0.2038   -0.8287 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1442   -1.4204   -0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7021   -2.5467   -0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9456   -2.5244   -1.6518 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.9695   -1.9760   -1.1691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1116   -3.1114   -2.8910 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.8775   -1.4272    0.1121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6091   -0.5637    1.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5185    0.8967    0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1627    1.8614    2.3905 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4704    1.4570    3.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5033    1.9532    2.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0751    3.2037    2.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1137    3.1828    0.7275 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702    1.6123    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3746    0.9488   -1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2389   -0.1172   -0.5926 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525   -0.7838   -1.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5396   -1.0942    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832    1.1826    1.0282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5431   -0.1274   -2.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6473    1.0890   -2.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9010    1.2981   -2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4491    0.1704   -0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1710   -3.4790   -0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1747   -2.1201   -0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024   -0.8424    1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3302   -0.7074    2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6610    1.0831    0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4040    1.3176    0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5293    0.3562    3.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6684    1.9074    3.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779    3.9849    2.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917    1.6642   -1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423    0.4984   -1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469   -1.5892   -2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8055   -1.2877   -1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9513   -0.0945   -2.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5348   -1.3357   -0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782   -0.7914    1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1270   -2.0460    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 16 21  2  0
 21 13  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  4 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 12 32  1  0
 12 33  1  0
 14 34  1  0
 17 35  1  0
 17 36  1  0
 19 37  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
M  CHG  2   5   1   7  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Acinon	ChEBI
Axid	ChEBI
N-(4-(6-Methylamino-7-nitro-2-thia-5-aza-6-hepten-1-yl)-2-thiazolylmethyl)-N,N-dimethylamine	ChEBI
Nizatidina	ChEBI
Nizatidinum	ChEBI
1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulphanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine	Generator
N-(2-(((2-((dimethylamino)Methyl)-4-thiazolyl)methyl)thio)ethyl)-n'-methyl-2-nitro-1,1-ethenediamine	MeSH
Nizatidine	MeSH

Chemical Formula

C₁₂H₂₁N₅O₂S₂

Average Molecular Weight

331.45

Monoisotopic Molecular Weight

331.113667284

IUPAC Name

dimethyl[(4-{[(2-{[1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}-1,3-thiazol-2-yl)methyl]amine

Traditional Name

dimethyl[(4-{[(2-{[1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}-1,3-thiazol-2-yl)methyl]amine

CAS Registry Number

Not Available

SMILES

CNC(NCCSCC1=CSC(CN(C)C)=N1)=C[N+]([O-])=O

InChI Identifier

InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3

InChI Key

SGXXNSQHWDMGGP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. 2,4-Disubstituted thiazoles are compounds containing a thiazole ring substituted at the positions 2 and 3.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Thiazoles

Direct Parent

2,4-disubstituted thiazoles

Alternative Parents

Substituents

2,4-disubstituted 1,3-thiazole
Aralkylamine
Heteroaromatic compound
Tertiary aliphatic amine
C-nitro compound
Tertiary amine
Organic nitro compound
Azacycle
Secondary amine
Dialkylthioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Sulfenyl compound
Secondary aliphatic amine
Thioether
Organic nitrogen compound
Organic zwitterion
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

C-nitro compound (CHEBI:7601 )
tertiary amino compound (CHEBI:7601 )
carboxamidine (CHEBI:7601 )
1,3-thiazole (CHEBI:7601 )
organic sulfide (CHEBI:7601 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.7	ALOGPS
logP	0.77	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Basic)	6.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.33 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	95.84 m³·mol⁻¹	ChemAxon
Polarizability	35.54 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
DeepCCS	[M+H]+	163.721	30932474
DeepCCS	[M-H]-	160.269	30932474
DeepCCS	[M-2H]-	195.507	30932474
DeepCCS	[M+Na]+	171.798	30932474
AllCCS	[M+H]+	174.5	32859911
AllCCS	[M+H-H2O]+	172.0	32859911
AllCCS	[M+NH4]+	176.9	32859911
AllCCS	[M+Na]+	177.6	32859911
AllCCS	[M-H]-	171.7	32859911
AllCCS	[M+Na-2H]-	172.4	32859911
AllCCS	[M+HCOO]-	173.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Axid Ar	CNC(NCCSCC1=CSC(CN(C)C)=N1)=C[N+]([O-])=O	3576.2	Standard polar	33892256
Axid Ar	CNC(NCCSCC1=CSC(CN(C)C)=N1)=C[N+]([O-])=O	2346.1	Standard non polar	33892256
Axid Ar	CNC(NCCSCC1=CSC(CN(C)C)=N1)=C[N+]([O-])=O	2903.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Axid Ar,1TMS,isomer #1	CN(C)CC1=NC(CSCCNC(=C[N+](=O)[O-])N(C)[Si](C)(C)C)=CS1	2970.0	Semi standard non polar	33892256
Axid Ar,1TMS,isomer #1	CN(C)CC1=NC(CSCCNC(=C[N+](=O)[O-])N(C)[Si](C)(C)C)=CS1	2675.4	Standard non polar	33892256
Axid Ar,1TMS,isomer #1	CN(C)CC1=NC(CSCCNC(=C[N+](=O)[O-])N(C)[Si](C)(C)C)=CS1	3934.4	Standard polar	33892256
Axid Ar,1TMS,isomer #2	CNC(=C[N+](=O)[O-])N(CCSCC1=CSC(CN(C)C)=N1)[Si](C)(C)C	2951.1	Semi standard non polar	33892256
Axid Ar,1TMS,isomer #2	CNC(=C[N+](=O)[O-])N(CCSCC1=CSC(CN(C)C)=N1)[Si](C)(C)C	2693.6	Standard non polar	33892256
Axid Ar,1TMS,isomer #2	CNC(=C[N+](=O)[O-])N(CCSCC1=CSC(CN(C)C)=N1)[Si](C)(C)C	4003.4	Standard polar	33892256
Axid Ar,2TMS,isomer #1	CN(C)CC1=NC(CSCCN(C(=C[N+](=O)[O-])N(C)[Si](C)(C)C)[Si](C)(C)C)=CS1	2904.3	Semi standard non polar	33892256
Axid Ar,2TMS,isomer #1	CN(C)CC1=NC(CSCCN(C(=C[N+](=O)[O-])N(C)[Si](C)(C)C)[Si](C)(C)C)=CS1	2848.2	Standard non polar	33892256
Axid Ar,2TMS,isomer #1	CN(C)CC1=NC(CSCCN(C(=C[N+](=O)[O-])N(C)[Si](C)(C)C)[Si](C)(C)C)=CS1	3476.4	Standard polar	33892256
Axid Ar,1TBDMS,isomer #1	CN(C)CC1=NC(CSCCNC(=C[N+](=O)[O-])N(C)[Si](C)(C)C(C)(C)C)=CS1	3146.1	Semi standard non polar	33892256
Axid Ar,1TBDMS,isomer #1	CN(C)CC1=NC(CSCCNC(=C[N+](=O)[O-])N(C)[Si](C)(C)C(C)(C)C)=CS1	2926.1	Standard non polar	33892256
Axid Ar,1TBDMS,isomer #1	CN(C)CC1=NC(CSCCNC(=C[N+](=O)[O-])N(C)[Si](C)(C)C(C)(C)C)=CS1	3938.5	Standard polar	33892256
Axid Ar,1TBDMS,isomer #2	CNC(=C[N+](=O)[O-])N(CCSCC1=CSC(CN(C)C)=N1)[Si](C)(C)C(C)(C)C	3141.7	Semi standard non polar	33892256
Axid Ar,1TBDMS,isomer #2	CNC(=C[N+](=O)[O-])N(CCSCC1=CSC(CN(C)C)=N1)[Si](C)(C)C(C)(C)C	2929.8	Standard non polar	33892256
Axid Ar,1TBDMS,isomer #2	CNC(=C[N+](=O)[O-])N(CCSCC1=CSC(CN(C)C)=N1)[Si](C)(C)C(C)(C)C	3973.6	Standard polar	33892256
Axid Ar,2TBDMS,isomer #1	CN(C)CC1=NC(CSCCN(C(=C[N+](=O)[O-])N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CS1	3299.8	Semi standard non polar	33892256
Axid Ar,2TBDMS,isomer #1	CN(C)CC1=NC(CSCCN(C(=C[N+](=O)[O-])N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CS1	3216.9	Standard non polar	33892256
Axid Ar,2TBDMS,isomer #1	CN(C)CC1=NC(CSCCN(C(=C[N+](=O)[O-])N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CS1	3536.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Axid Ar GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-2910000000-18ba48a4b120dcbf820a	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Axid Ar GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Axid Ar 10V, Positive-QTOF	splash10-001i-1009000000-2c0103fc8caf77ff7713	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Axid Ar 20V, Positive-QTOF	splash10-00di-0319000000-8c3709ceb43be343538e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Axid Ar 40V, Positive-QTOF	splash10-03di-9300000000-c61c31184e90afb7a225	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Axid Ar 10V, Negative-QTOF	splash10-00lr-2809000000-fc684fd287a6646925c0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Axid Ar 20V, Negative-QTOF	splash10-001i-6219000000-43d4579b0b66501ca989	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Axid Ar 40V, Negative-QTOF	splash10-0zg0-9600000000-642f88a9e34e2523431b	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00585

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4356

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Nizatidine

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

7601

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Axid Ar (HMDB0259636)

MOL for HMDB0259636 (Axid Ar)

3D MOL for HMDB0259636 (Axid Ar)

3D SDF for HMDB0259636 (Axid Ar)

3D-SDF for HMDB0259636 (Axid Ar)

PDB for HMDB0259636 (Axid Ar)

3D PDB for HMDB0259636 (Axid Ar)

SMILES for HMDB0259636 (Axid Ar)

INCHI for HMDB0259636 (Axid Ar)

Structure for HMDB0259636 (Axid Ar)

3D Structure for HMDB0259636 (Axid Ar)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra