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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:28:45 UTC

Update Date

2021-09-26 23:10:42 UTC

HMDB ID

HMDB0255672

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Nizatidine sulfoxide

Description

Nizatidine sulfoxide 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. Based on a literature review a small amount of articles have been published on Nizatidine sulfoxide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Nizatidine sulfoxide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Nizatidine sulfoxide 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

HMDB0255672
     RDKit          3D
Nizatidine sulfoxide
 43 43  0  0  0  0  0  0  0  0999 V2000
    4.7943    2.3952   -0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4224    1.0782    0.1797 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9356    0.0810   -0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579   -0.6199   -1.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1605   -0.4002   -1.3886 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.5968    0.6190   -1.9580 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9815   -1.2918   -0.7258 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.5405   -0.1589   -0.7775 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111    0.1768    0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649   -0.1678    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1796   -1.9398   -0.2924 S   0  0  0  0  0  4  0  0  0  0  0  0
    0.7551   -2.7371    0.8601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.4333   -0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3889   -2.1112    0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5874   -3.0234    1.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6464   -2.1548    2.5549 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7578   -0.7129    1.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5330    0.5357    1.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3187    1.4764    0.8967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9561    1.8634    0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9716    1.1280   -0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9933   -0.9641    0.6160 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2434    3.1863    0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6519    2.5024   -1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8886    2.5314   -0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5165    0.8535    1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3753   -1.3714   -2.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544   -0.5668   -1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0085   -0.5087    1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8175    1.2356    0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0428    0.4123   -0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3920    0.1055    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5151   -3.5244   -0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8295   -1.8733   -1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1633   -4.0394    1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2059    0.9958    2.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5933    0.2952    2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9528    2.9360    0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3261    1.7500    1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5364    1.2814   -0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8435    0.0773   -0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6209    1.8092   -1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0813    1.2736   -0.2026 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  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 17 22  2  0
 22 14  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  4 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 13 33  1  0
 13 34  1  0
 15 35  1  0
 18 36  1  0
 18 37  1  0
 20 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  1  0
 21 43  1  0
M  CHG  2   5   1   7  -1
M  END

  Mrv1652309112117292D          

 22 22  0  0  0  0            999 V2000
   -0.9836   -4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836   -3.8350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691   -3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691   -2.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836   -2.1850    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9836   -1.3600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980   -2.5975    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4454   -3.8350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598   -3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -3.4225    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -2.5975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177   -3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1040   -2.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9109   -2.4305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234   -3.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7714   -3.7581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1439   -3.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4795   -3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3000   -4.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9946   -4.6523    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  2  0  0  0  0
  4  5  1  4  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  CHG  2   5   1   7  -1
M  END
> <DATABASE_ID>
HMDB0255672

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC(NCCS(=O)CC1=CSC(CN(C)C)=N1)=C[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H21N5O3S2/c1-13-11(6-17(18)19)14-4-5-22(20)9-10-8-21-12(15-10)7-16(2)3/h6,8,13-14H,4-5,7,9H2,1-3H3

> <INCHI_KEY>
TZKMWRJRDCJAFI-UHFFFAOYSA-N

> <FORMULA>
C12H21N5O3S2

> <MOLECULAR_WEIGHT>
347.45

> <EXACT_MASS>
347.108581904

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
36.262733135281835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-0.6793556083333335

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.083736827893983

> <JCHEM_PKA_STRONGEST_BASIC>
5.85104643762637

> <JCHEM_POLAR_SURFACE_AREA>
100.4

> <JCHEM_REFRACTIVITY>
97.32009999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.01e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255672
     RDKit          3D
Nizatidine sulfoxide
 43 43  0  0  0  0  0  0  0  0999 V2000
    4.7943    2.3952   -0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4224    1.0782    0.1797 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9356    0.0810   -0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579   -0.6199   -1.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1605   -0.4002   -1.3886 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.5968    0.6190   -1.9580 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9815   -1.2918   -0.7258 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.5405   -0.1589   -0.7775 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111    0.1768    0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649   -0.1678    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1796   -1.9398   -0.2924 S   0  0  0  0  0  4  0  0  0  0  0  0
    0.7551   -2.7371    0.8601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.4333   -0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3889   -2.1112    0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5874   -3.0234    1.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6464   -2.1548    2.5549 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7578   -0.7129    1.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5330    0.5357    1.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3187    1.4764    0.8967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9561    1.8634    0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9716    1.1280   -0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9933   -0.9641    0.6160 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2434    3.1863    0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6519    2.5024   -1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8886    2.5314   -0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5165    0.8535    1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3753   -1.3714   -2.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544   -0.5668   -1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0085   -0.5087    1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8175    1.2356    0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0428    0.4123   -0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3920    0.1055    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5151   -3.5244   -0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8295   -1.8733   -1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1633   -4.0394    1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2059    0.9958    2.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5933    0.2952    2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9528    2.9360    0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3261    1.7500    1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5364    1.2814   -0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8435    0.0773   -0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6209    1.8092   -1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0813    1.2736   -0.2026 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  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 17 22  2  0
 22 14  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  4 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 13 33  1  0
 13 34  1  0
 15 35  1  0
 18 36  1  0
 18 37  1  0
 20 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  1  0
 21 43  1  0
M  CHG  2   5   1   7  -1
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.836  -8.699   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -1.836  -7.159   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -0.502  -6.389   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.502  -4.849   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -1.836  -4.079   0.000  0.00  0.00           N+1
HETATM    6  O   UNK     0      -1.836  -2.539   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -3.170  -4.849   0.000  0.00  0.00           O-1
HETATM    8  N   UNK     0       0.831  -7.159   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.165  -6.389   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.499  -7.159   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0       4.832  -6.389   0.000  0.00  0.00           S+0
HETATM   12  O   UNK     0       4.832  -4.849   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.166  -7.159   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.500  -6.389   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.661  -4.857   0.000  0.00  0.00           C+0
HETATM   16  S   UNK     0       9.167  -4.537   0.000  0.00  0.00           S+0
HETATM   17  C   UNK     0       9.937  -5.871   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       8.907  -7.015   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      11.469  -6.032   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      12.095  -7.438   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      13.627  -7.599   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.190  -8.684   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    3    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17   14                                                       
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0255672
HETATM    1  C1  UNL     1       4.794   2.395  -0.264  1.00  0.00           C  
HETATM    2  N1  UNL     1       4.422   1.078   0.180  1.00  0.00           N  
HETATM    3  C2  UNL     1       3.936   0.081  -0.702  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.758  -0.620  -1.445  1.00  0.00           C  
HETATM    5  N2  UNL     1       6.160  -0.400  -1.389  1.00  0.00           N1+
HETATM    6  O1  UNL     1       6.597   0.619  -1.958  1.00  0.00           O  
HETATM    7  O2  UNL     1       6.981  -1.292  -0.726  1.00  0.00           O1-
HETATM    8  N3  UNL     1       2.541  -0.159  -0.777  1.00  0.00           N  
HETATM    9  C4  UNL     1       1.711   0.177   0.354  1.00  0.00           C  
HETATM   10  C5  UNL     1       0.265  -0.168   0.043  1.00  0.00           C  
HETATM   11  S1  UNL     1       0.180  -1.940  -0.292  1.00  0.00           S  
HETATM   12  O3  UNL     1       0.755  -2.737   0.860  1.00  0.00           O  
HETATM   13  C6  UNL     1      -1.500  -2.433  -0.671  1.00  0.00           C  
HETATM   14  C7  UNL     1      -2.389  -2.111   0.511  1.00  0.00           C  
HETATM   15  C8  UNL     1      -2.587  -3.023   1.514  1.00  0.00           C  
HETATM   16  S2  UNL     1      -3.646  -2.155   2.555  1.00  0.00           S  
HETATM   17  C9  UNL     1      -3.758  -0.713   1.650  1.00  0.00           C  
HETATM   18  C10 UNL     1      -4.533   0.536   1.951  1.00  0.00           C  
HETATM   19  N4  UNL     1      -4.319   1.476   0.897  1.00  0.00           N  
HETATM   20  C11 UNL     1      -2.956   1.863   0.705  1.00  0.00           C  
HETATM   21  C12 UNL     1      -4.972   1.128  -0.335  1.00  0.00           C  
HETATM   22  N5  UNL     1      -2.993  -0.964   0.616  1.00  0.00           N  
HETATM   23  H1  UNL     1       4.243   3.186   0.292  1.00  0.00           H  
HETATM   24  H2  UNL     1       4.652   2.502  -1.367  1.00  0.00           H  
HETATM   25  H3  UNL     1       5.889   2.531  -0.096  1.00  0.00           H  
HETATM   26  H4  UNL     1       4.516   0.854   1.191  1.00  0.00           H  
HETATM   27  H5  UNL     1       4.375  -1.371  -2.108  1.00  0.00           H  
HETATM   28  H6  UNL     1       2.154  -0.567  -1.639  1.00  0.00           H  
HETATM   29  H7  UNL     1       2.008  -0.509   1.191  1.00  0.00           H  
HETATM   30  H8  UNL     1       1.818   1.236   0.659  1.00  0.00           H  
HETATM   31  H9  UNL     1      -0.043   0.412  -0.833  1.00  0.00           H  
HETATM   32  H10 UNL     1      -0.392   0.105   0.885  1.00  0.00           H  
HETATM   33  H11 UNL     1      -1.515  -3.524  -0.862  1.00  0.00           H  
HETATM   34  H12 UNL     1      -1.829  -1.873  -1.577  1.00  0.00           H  
HETATM   35  H13 UNL     1      -2.163  -4.039   1.599  1.00  0.00           H  
HETATM   36  H14 UNL     1      -4.206   0.996   2.903  1.00  0.00           H  
HETATM   37  H15 UNL     1      -5.593   0.295   2.014  1.00  0.00           H  
HETATM   38  H16 UNL     1      -2.953   2.936   0.358  1.00  0.00           H  
HETATM   39  H17 UNL     1      -2.326   1.750   1.599  1.00  0.00           H  
HETATM   40  H18 UNL     1      -2.536   1.281  -0.147  1.00  0.00           H  
HETATM   41  H19 UNL     1      -4.844   0.077  -0.626  1.00  0.00           H  
HETATM   42  H20 UNL     1      -4.621   1.809  -1.124  1.00  0.00           H  
HETATM   43  H21 UNL     1      -6.081   1.274  -0.203  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26
CONECT    3    4    4    8
CONECT    4    5   27
CONECT    5    6    6    7
CONECT    8    9   28
CONECT    9   10   29   30
CONECT   10   11   31   32
CONECT   11   12   12   13
CONECT   13   14   33   34
CONECT   14   15   15   22
CONECT   15   16   35
CONECT   16   17
CONECT   17   18   22   22
CONECT   18   19   36   37
CONECT   19   20   21
CONECT   20   38   39   40
CONECT   21   41   42   43
END

HMDB0255672
     RDKit          3D
Nizatidine sulfoxide
 43 43  0  0  0  0  0  0  0  0999 V2000
    4.7943    2.3952   -0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4224    1.0782    0.1797 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9356    0.0810   -0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579   -0.6199   -1.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1605   -0.4002   -1.3886 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.5968    0.6190   -1.9580 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9815   -1.2918   -0.7258 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.5405   -0.1589   -0.7775 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111    0.1768    0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649   -0.1678    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1796   -1.9398   -0.2924 S   0  0  0  0  0  4  0  0  0  0  0  0
    0.7551   -2.7371    0.8601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.4333   -0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3889   -2.1112    0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5874   -3.0234    1.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6464   -2.1548    2.5549 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7578   -0.7129    1.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5330    0.5357    1.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3187    1.4764    0.8967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9561    1.8634    0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9716    1.1280   -0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9933   -0.9641    0.6160 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2434    3.1863    0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6519    2.5024   -1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8886    2.5314   -0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5165    0.8535    1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3753   -1.3714   -2.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544   -0.5668   -1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0085   -0.5087    1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8175    1.2356    0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0428    0.4123   -0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3920    0.1055    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5151   -3.5244   -0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8295   -1.8733   -1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1633   -4.0394    1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2059    0.9958    2.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5933    0.2952    2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9528    2.9360    0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3261    1.7500    1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5364    1.2814   -0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8435    0.0773   -0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6209    1.8092   -1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0813    1.2736   -0.2026 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  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 17 22  2  0
 22 14  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  4 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 13 33  1  0
 13 34  1  0
 15 35  1  0
 18 36  1  0
 18 37  1  0
 20 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  1  0
 21 43  1  0
M  CHG  2   5   1   7  -1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Nizatidine sulphoxide	Generator

Chemical Formula

C₁₂H₂₁N₅O₃S₂

Average Molecular Weight

347.45

Monoisotopic Molecular Weight

347.108581904

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CNC(NCCS(=O)CC1=CSC(CN(C)C)=N1)=C[N+]([O-])=O

InChI Identifier

InChI=1S/C12H21N5O3S2/c1-13-11(6-17(18)19)14-4-5-22(20)9-10-8-21-12(15-10)7-16(2)3/h6,8,13-14H,4-5,7,9H2,1-3H3

InChI Key

TZKMWRJRDCJAFI-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
C-nitro compound
Sulfoxide
Tertiary amine
Tertiary aliphatic amine
Organic nitro compound
Organic oxoazanium
Azacycle
Sulfinyl compound
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Amine
Hydrocarbon derivative
Organic oxide
Organosulfur compound
Organic zwitterion
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organic salt
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	-0.01	ALOGPS
logP	-0.68	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	16.08	ChemAxon
pKa (Strongest Basic)	5.85	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.4 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	97.32 m³·mol⁻¹	ChemAxon
Polarizability	36.26 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	169.687	30932474
DeepCCS	[M-H]-	166.244	30932474
DeepCCS	[M-2H]-	201.821	30932474
DeepCCS	[M+Na]+	178.112	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nizatidine sulfoxide	CNC(NCCS(=O)CC1=CSC(CN(C)C)=N1)=C[N+]([O-])=O	3998.8	Standard polar	33892256
Nizatidine sulfoxide	CNC(NCCS(=O)CC1=CSC(CN(C)C)=N1)=C[N+]([O-])=O	2384.3	Standard non polar	33892256
Nizatidine sulfoxide	CNC(NCCS(=O)CC1=CSC(CN(C)C)=N1)=C[N+]([O-])=O	3007.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Nizatidine sulfoxide,1TMS,isomer #1	CN(C)CC1=NC(CS(=O)CCNC(=C[N+](=O)[O-])N(C)[Si](C)(C)C)=CS1	3096.0	Semi standard non polar	33892256
Nizatidine sulfoxide,1TMS,isomer #1	CN(C)CC1=NC(CS(=O)CCNC(=C[N+](=O)[O-])N(C)[Si](C)(C)C)=CS1	3164.8	Standard non polar	33892256
Nizatidine sulfoxide,1TMS,isomer #1	CN(C)CC1=NC(CS(=O)CCNC(=C[N+](=O)[O-])N(C)[Si](C)(C)C)=CS1	4092.6	Standard polar	33892256
Nizatidine sulfoxide,1TMS,isomer #2	CNC(=C[N+](=O)[O-])N(CCS(=O)CC1=CSC(CN(C)C)=N1)[Si](C)(C)C	3048.1	Semi standard non polar	33892256
Nizatidine sulfoxide,1TMS,isomer #2	CNC(=C[N+](=O)[O-])N(CCS(=O)CC1=CSC(CN(C)C)=N1)[Si](C)(C)C	3115.6	Standard non polar	33892256
Nizatidine sulfoxide,1TMS,isomer #2	CNC(=C[N+](=O)[O-])N(CCS(=O)CC1=CSC(CN(C)C)=N1)[Si](C)(C)C	4173.4	Standard polar	33892256
Nizatidine sulfoxide,2TMS,isomer #1	CN(C)CC1=NC(CS(=O)CCN(C(=C[N+](=O)[O-])N(C)[Si](C)(C)C)[Si](C)(C)C)=CS1	2980.0	Semi standard non polar	33892256
Nizatidine sulfoxide,2TMS,isomer #1	CN(C)CC1=NC(CS(=O)CCN(C(=C[N+](=O)[O-])N(C)[Si](C)(C)C)[Si](C)(C)C)=CS1	3253.3	Standard non polar	33892256
Nizatidine sulfoxide,2TMS,isomer #1	CN(C)CC1=NC(CS(=O)CCN(C(=C[N+](=O)[O-])N(C)[Si](C)(C)C)[Si](C)(C)C)=CS1	3584.8	Standard polar	33892256
Nizatidine sulfoxide,1TBDMS,isomer #1	CN(C)CC1=NC(CS(=O)CCNC(=C[N+](=O)[O-])N(C)[Si](C)(C)C(C)(C)C)=CS1	3285.3	Semi standard non polar	33892256
Nizatidine sulfoxide,1TBDMS,isomer #1	CN(C)CC1=NC(CS(=O)CCNC(=C[N+](=O)[O-])N(C)[Si](C)(C)C(C)(C)C)=CS1	3427.2	Standard non polar	33892256
Nizatidine sulfoxide,1TBDMS,isomer #1	CN(C)CC1=NC(CS(=O)CCNC(=C[N+](=O)[O-])N(C)[Si](C)(C)C(C)(C)C)=CS1	4068.4	Standard polar	33892256
Nizatidine sulfoxide,1TBDMS,isomer #2	CNC(=C[N+](=O)[O-])N(CCS(=O)CC1=CSC(CN(C)C)=N1)[Si](C)(C)C(C)(C)C	3248.7	Semi standard non polar	33892256
Nizatidine sulfoxide,1TBDMS,isomer #2	CNC(=C[N+](=O)[O-])N(CCS(=O)CC1=CSC(CN(C)C)=N1)[Si](C)(C)C(C)(C)C	3350.3	Standard non polar	33892256
Nizatidine sulfoxide,1TBDMS,isomer #2	CNC(=C[N+](=O)[O-])N(CCS(=O)CC1=CSC(CN(C)C)=N1)[Si](C)(C)C(C)(C)C	4114.6	Standard polar	33892256
Nizatidine sulfoxide,2TBDMS,isomer #1	CN(C)CC1=NC(CS(=O)CCN(C(=C[N+](=O)[O-])N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CS1	3397.4	Semi standard non polar	33892256
Nizatidine sulfoxide,2TBDMS,isomer #1	CN(C)CC1=NC(CS(=O)CCN(C(=C[N+](=O)[O-])N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CS1	3635.9	Standard non polar	33892256
Nizatidine sulfoxide,2TBDMS,isomer #1	CN(C)CC1=NC(CS(=O)CCN(C(=C[N+](=O)[O-])N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CS1	3627.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Nizatidine sulfoxide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-2911000000-88e665209f8a4b3bbc80	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nizatidine sulfoxide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

32675205

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

77589293

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 Nizatidine sulfoxide (HMDB0255672)

MOL for HMDB0255672 (Nizatidine sulfoxide)

3D MOL for HMDB0255672 (Nizatidine sulfoxide)

3D SDF for HMDB0255672 (Nizatidine sulfoxide)

3D-SDF for HMDB0255672 (Nizatidine sulfoxide)

PDB for HMDB0255672 (Nizatidine sulfoxide)

3D PDB for HMDB0255672 (Nizatidine sulfoxide)

SMILES for HMDB0255672 (Nizatidine sulfoxide)

INCHI for HMDB0255672 (Nizatidine sulfoxide)

Structure for HMDB0255672 (Nizatidine sulfoxide)

3D Structure for HMDB0255672 (Nizatidine sulfoxide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra