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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-22 19:52:12 UTC

Update Date

2019-07-23 07:15:53 UTC

HMDB ID

HMDB0061168

Secondary Accession Numbers

HMDB61168

Metabolite Identification

Common Name

N2-Monodes-methylnizatidine

Description

N2-Monodes-methylnizatidine, also known as N-2-MDMN, 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. N2-Monodes-methylnizatidine is a very strong basic compound (based on its pKa). Nizatidine is a histamine H2-receptor antagonist that inhibits stomach acid production, and commonly used in the treatment of peptic ulcer disease (PUD) and gastroesophageal reflux disease (GERD). N2-Monodes-methylnizatidine is a metabolite of nizatidine. It was developed by Eli Lilly and is marketed under the brand names Tazac and Axid.

Structure

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

HMDB0061168
     RDKit          3D
N2-Monodes-methylnizatidine
 39 39  0  0  0  0  0  0  0  0999 V2000
   -7.2104   -1.2125   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8849   -0.6918    0.1197 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3058   -0.2290   -1.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336    0.3563   -0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2486    0.4072    0.2674 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0780    0.9599    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2468    1.0545    1.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1693   -0.3838    1.7476 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0788   -0.4507    0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9778    0.7379    0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0221    0.8473   -0.3891 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1722    0.0208   -0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3261   -0.9528   -1.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5302   -1.7412   -1.4238 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.1434   -2.0588   -0.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9864   -2.1357   -2.6517 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.2638    0.2435    0.3868 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1977   -0.2949    1.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6006    1.4743   -0.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8819    1.1244   -1.9657 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4564   -2.1095    0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0048   -0.4463    0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2845   -1.4254   -1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9405    0.0782    0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1616   -1.1012   -1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9413    0.5156   -1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6663    1.9941    1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9249    1.1585    2.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5352   -0.4379   -0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6102   -1.4216    0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447    0.7980    1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3145    1.6381    0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757    1.6234   -1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5216   -1.1454   -2.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0920    0.7799    0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2152   -0.4692    2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5959   -1.2362    1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6712    0.4293    2.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6346    1.9791   -1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 12 17  1  0
 17 18  1  0
  6 19  2  0
 19 20  1  0
 20  4  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  7 27  1  0
  7 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  0
 17 35  1  0
 18 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
M  CHG  2  14   1  16  -1
M  END


  Mrv0541 07221312522D          

 20 20  0  0  0  0            999 V2000
   -1.5660    0.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9299    1.4812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117    0.1787    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837    0.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727    1.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1968    0.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9775    1.6145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8299    1.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8164    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2812    1.8416    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203    1.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5716    1.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2081    0.4726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6958   -0.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232   -0.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5317   -0.1908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7745   -1.6053    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.8164    0.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3777   -2.3172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650   -1.5356    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  6  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
M  CHG  2  17   1  20  -1
M  END
> <DATABASE_ID>
HMDB0061168

> <DATABASE_NAME>
hmdb

> <SMILES>
CNCC1=NC(CSCCN\C(NC)=C\[N+]([O-])=O)=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C11H19N5O2S2/c1-12-5-11-15-9(8-20-11)7-19-4-3-14-10(13-2)6-16(17)18/h6,8,12-14H,3-5,7H2,1-2H3/b10-6+

> <INCHI_KEY>
QDLSRAPBCBFIQC-UXBLZVDNSA-N

> <FORMULA>
C11H19N5O2S2

> <MOLECULAR_WEIGHT>
317.431

> <EXACT_MASS>
317.098016257

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
33.906548000777775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.26

> <JCHEM_LOGP>
0.3799654153333329

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.775300630415639

> <JCHEM_POLAR_SURFACE_AREA>
94.80000000000001

> <JCHEM_REFRACTIVITY>
91.54749999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061168
     RDKit          3D
N2-Monodes-methylnizatidine
 39 39  0  0  0  0  0  0  0  0999 V2000
   -7.2104   -1.2125   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8849   -0.6918    0.1197 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3058   -0.2290   -1.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336    0.3563   -0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2486    0.4072    0.2674 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0780    0.9599    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2468    1.0545    1.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1693   -0.3838    1.7476 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0788   -0.4507    0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9778    0.7379    0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0221    0.8473   -0.3891 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1722    0.0208   -0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3261   -0.9528   -1.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5302   -1.7412   -1.4238 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.1434   -2.0588   -0.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9864   -2.1357   -2.6517 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.2638    0.2435    0.3868 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1977   -0.2949    1.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6006    1.4743   -0.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8819    1.1244   -1.9657 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4564   -2.1095    0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0048   -0.4463    0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2845   -1.4254   -1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9405    0.0782    0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1616   -1.1012   -1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9413    0.5156   -1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6663    1.9941    1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9249    1.1585    2.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5352   -0.4379   -0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6102   -1.4216    0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447    0.7980    1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3145    1.6381    0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757    1.6234   -1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5216   -1.1454   -2.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0920    0.7799    0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2152   -0.4692    2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5959   -1.2362    1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6712    0.4293    2.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6346    1.9791   -1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 12 17  1  0
 17 18  1  0
  6 19  2  0
 19 20  1  0
 20  4  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  7 27  1  0
  7 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  0
 17 35  1  0
 18 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
M  CHG  2  14   1  16  -1
M  END

HEADER    PROTEIN                                 22-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUL-13         0                                  
HETATM    1  C   UNK     0      -2.923   1.623   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -1.736   2.765   0.000  0.00  0.00           N+0
HETATM    3  S   UNK     0      -2.075   0.334   0.000  0.00  0.00           S+0
HETATM    4  C   UNK     0      -4.823   1.623   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.136   2.064   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.367   0.548   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -5.558   3.014   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.549   2.064   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.124   3.059   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0       2.392   3.438   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0       3.958   3.460   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.800   2.233   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       4.122   0.882   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       5.032  -0.356   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.337  -1.730   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       6.593  -0.356   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       5.179  -2.997   0.000  0.00  0.00           N+1
HETATM   18  C   UNK     0       7.124   0.905   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.438  -4.325   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       6.655  -2.866   0.000  0.00  0.00           O-1
CONECT    1    2    3    4                                                  
CONECT    2    1    5                                                       
CONECT    3    1    6                                                       
CONECT    4    1    7                                                       
CONECT    5    2    8    6                                                  
CONECT    6    3    5                                                       
CONECT    7    4    9                                                       
CONECT    8    5   10                                                       
CONECT    9    7                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19   20                                                  
CONECT   18   16                                                            
CONECT   19   17                                                            
CONECT   20   17                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

COMPND    HMDB0061168
HETATM    1  C1  UNL     1      -7.210  -1.212  -0.177  1.00  0.00           C  
HETATM    2  N1  UNL     1      -5.885  -0.692   0.120  1.00  0.00           N  
HETATM    3  C2  UNL     1      -5.306  -0.229  -1.102  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.934   0.356  -0.866  1.00  0.00           C  
HETATM    5  N2  UNL     1      -3.249   0.407   0.267  1.00  0.00           N  
HETATM    6  C4  UNL     1      -2.078   0.960   0.289  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.247   1.054   1.553  1.00  0.00           C  
HETATM    8  S1  UNL     1      -0.169  -0.384   1.748  1.00  0.00           S  
HETATM    9  C6  UNL     1       1.079  -0.451   0.428  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.978   0.738   0.562  1.00  0.00           C  
HETATM   11  N3  UNL     1       3.022   0.847  -0.389  1.00  0.00           N  
HETATM   12  C8  UNL     1       4.172   0.021  -0.503  1.00  0.00           C  
HETATM   13  C9  UNL     1       4.326  -0.953  -1.380  1.00  0.00           C  
HETATM   14  N4  UNL     1       5.530  -1.741  -1.424  1.00  0.00           N1+
HETATM   15  O1  UNL     1       6.143  -2.059  -0.414  1.00  0.00           O  
HETATM   16  O2  UNL     1       5.986  -2.136  -2.652  1.00  0.00           O1-
HETATM   17  N5  UNL     1       5.264   0.244   0.387  1.00  0.00           N  
HETATM   18  C10 UNL     1       5.198  -0.295   1.726  1.00  0.00           C  
HETATM   19  C11 UNL     1      -1.601   1.474  -0.891  1.00  0.00           C  
HETATM   20  S2  UNL     1      -2.882   1.124  -1.966  1.00  0.00           S  
HETATM   21  H1  UNL     1      -7.456  -2.110   0.425  1.00  0.00           H  
HETATM   22  H2  UNL     1      -8.005  -0.446   0.048  1.00  0.00           H  
HETATM   23  H3  UNL     1      -7.285  -1.425  -1.269  1.00  0.00           H  
HETATM   24  H4  UNL     1      -5.940   0.078   0.805  1.00  0.00           H  
HETATM   25  H5  UNL     1      -5.162  -1.101  -1.764  1.00  0.00           H  
HETATM   26  H6  UNL     1      -5.941   0.516  -1.612  1.00  0.00           H  
HETATM   27  H7  UNL     1      -0.666   1.994   1.502  1.00  0.00           H  
HETATM   28  H8  UNL     1      -1.925   1.159   2.444  1.00  0.00           H  
HETATM   29  H9  UNL     1       0.535  -0.438  -0.533  1.00  0.00           H  
HETATM   30  H10 UNL     1       1.610  -1.422   0.490  1.00  0.00           H  
HETATM   31  H11 UNL     1       2.345   0.798   1.621  1.00  0.00           H  
HETATM   32  H12 UNL     1       1.315   1.638   0.461  1.00  0.00           H  
HETATM   33  H13 UNL     1       2.976   1.623  -1.121  1.00  0.00           H  
HETATM   34  H14 UNL     1       3.522  -1.145  -2.067  1.00  0.00           H  
HETATM   35  H15 UNL     1       6.092   0.780   0.091  1.00  0.00           H  
HETATM   36  H16 UNL     1       6.215  -0.469   2.143  1.00  0.00           H  
HETATM   37  H17 UNL     1       4.596  -1.236   1.680  1.00  0.00           H  
HETATM   38  H18 UNL     1       4.671   0.429   2.402  1.00  0.00           H  
HETATM   39  H19 UNL     1      -0.635   1.979  -1.064  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   24
CONECT    3    4   25   26
CONECT    4    5    5   20
CONECT    5    6
CONECT    6    7   19   19
CONECT    7    8   27   28
CONECT    8    9
CONECT    9   10   29   30
CONECT   10   11   31   32
CONECT   11   12   33
CONECT   12   13   13   17
CONECT   13   14   34
CONECT   14   15   15   16
CONECT   17   18   35
CONECT   18   36   37   38
CONECT   19   20   39
END

HMDB0061168
     RDKit          3D
N2-Monodes-methylnizatidine
 39 39  0  0  0  0  0  0  0  0999 V2000
   -7.2104   -1.2125   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8849   -0.6918    0.1197 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3058   -0.2290   -1.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336    0.3563   -0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2486    0.4072    0.2674 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0780    0.9599    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2468    1.0545    1.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1693   -0.3838    1.7476 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0788   -0.4507    0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9778    0.7379    0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0221    0.8473   -0.3891 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1722    0.0208   -0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3261   -0.9528   -1.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5302   -1.7412   -1.4238 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.1434   -2.0588   -0.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9864   -2.1357   -2.6517 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.2638    0.2435    0.3868 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1977   -0.2949    1.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6006    1.4743   -0.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8819    1.1244   -1.9657 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4564   -2.1095    0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0048   -0.4463    0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2845   -1.4254   -1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9405    0.0782    0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1616   -1.1012   -1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9413    0.5156   -1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6663    1.9941    1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9249    1.1585    2.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5352   -0.4379   -0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6102   -1.4216    0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447    0.7980    1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3145    1.6381    0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757    1.6234   -1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5216   -1.1454   -2.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0920    0.7799    0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2152   -0.4692    2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5959   -1.2362    1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6712    0.4293    2.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6346    1.9791   -1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 12 17  1  0
 17 18  1  0
  6 19  2  0
 19 20  1  0
 20  4  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  7 27  1  0
  7 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  0
 17 35  1  0
 18 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
M  CHG  2  14   1  16  -1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N-2-MDMN	HMDB
N-2-Monodesmethylnizatidine	HMDB
N-Desmethylnizatidine	HMDB

Chemical Formula

C₁₁H₁₉N₅O₂S₂

Average Molecular Weight

317.431

Monoisotopic Molecular Weight

317.098016257

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CNCC1=NC(CSCCN\C(NC)=C\[N+]([O-])=O)=CS1

InChI Identifier

InChI=1S/C11H19N5O2S2/c1-12-5-11-15-9(8-20-11)7-19-4-3-14-10(13-2)6-16(17)18/h6,8,12-14H,3-5,7H2,1-2H3/b10-6+

InChI Key

QDLSRAPBCBFIQC-UXBLZVDNSA-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
Organic nitro compound
Secondary aliphatic amine
Organic oxoazanium
Secondary amine
Thioether
Sulfenyl compound
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Dialkylthioether
Azacycle
Organic oxygen compound
Organic zwitterion
Amine
Organonitrogen compound
Organosulfur compound
Organopnictogen compound
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Liver (HMDB: HMDB0061168)
Kidney (HMDB: HMDB0061168)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061168)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061168)

Cellular substructure

Cytoplasm (HMDB: HMDB0061168)

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
Water Solubility	0.03 g/L	ALOGPS
logP	-0.26	ALOGPS
logP	0.38	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	7.78	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.8 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	91.55 m³·mol⁻¹	ChemAxon
Polarizability	33.91 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]+	164.851	30932474
DeepCCS	[M-H]-	161.399	30932474
DeepCCS	[M-2H]-	196.267	30932474
DeepCCS	[M+Na]+	172.598	30932474
AllCCS	[M+H]+	169.9	32859911
AllCCS	[M+H-H2O]+	167.2	32859911
AllCCS	[M+NH4]+	172.4	32859911
AllCCS	[M+Na]+	173.1	32859911
AllCCS	[M-H]-	167.9	32859911
AllCCS	[M+Na-2H]-	168.5	32859911
AllCCS	[M+HCOO]-	169.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N2-Monodes-methylnizatidine	CNCC1=NC(CSCCN\C(NC)=C\[N+]([O-])=O)=CS1	3780.9	Standard polar	33892256
N2-Monodes-methylnizatidine	CNCC1=NC(CSCCN\C(NC)=C\[N+]([O-])=O)=CS1	2361.3	Standard non polar	33892256
N2-Monodes-methylnizatidine	CNCC1=NC(CSCCN\C(NC)=C\[N+]([O-])=O)=CS1	2960.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N2-Monodes-methylnizatidine,1TMS,isomer #1	CN/C(=C\[N+](=O)[O-])NCCSCC1=CSC(CN(C)[Si](C)(C)C)=N1	3043.9	Semi standard non polar	33892256
N2-Monodes-methylnizatidine,1TMS,isomer #1	CN/C(=C\[N+](=O)[O-])NCCSCC1=CSC(CN(C)[Si](C)(C)C)=N1	2708.2	Standard non polar	33892256
N2-Monodes-methylnizatidine,1TMS,isomer #1	CN/C(=C\[N+](=O)[O-])NCCSCC1=CSC(CN(C)[Si](C)(C)C)=N1	4250.6	Standard polar	33892256
N2-Monodes-methylnizatidine,1TMS,isomer #2	CNCC1=NC(CSCCN(/C(=C/[N+](=O)[O-])NC)[Si](C)(C)C)=CS1	3010.6	Semi standard non polar	33892256
N2-Monodes-methylnizatidine,1TMS,isomer #2	CNCC1=NC(CSCCN(/C(=C/[N+](=O)[O-])NC)[Si](C)(C)C)=CS1	2727.4	Standard non polar	33892256
N2-Monodes-methylnizatidine,1TMS,isomer #2	CNCC1=NC(CSCCN(/C(=C/[N+](=O)[O-])NC)[Si](C)(C)C)=CS1	4240.6	Standard polar	33892256
N2-Monodes-methylnizatidine,1TMS,isomer #3	CNCC1=NC(CSCCN/C(=C/[N+](=O)[O-])N(C)[Si](C)(C)C)=CS1	3015.8	Semi standard non polar	33892256
N2-Monodes-methylnizatidine,1TMS,isomer #3	CNCC1=NC(CSCCN/C(=C/[N+](=O)[O-])N(C)[Si](C)(C)C)=CS1	2710.0	Standard non polar	33892256
N2-Monodes-methylnizatidine,1TMS,isomer #3	CNCC1=NC(CSCCN/C(=C/[N+](=O)[O-])N(C)[Si](C)(C)C)=CS1	4160.9	Standard polar	33892256
N2-Monodes-methylnizatidine,2TMS,isomer #1	CN(CC1=NC(CSCCN/C(=C/[N+](=O)[O-])N(C)[Si](C)(C)C)=CS1)[Si](C)(C)C	3072.5	Semi standard non polar	33892256
N2-Monodes-methylnizatidine,2TMS,isomer #1	CN(CC1=NC(CSCCN/C(=C/[N+](=O)[O-])N(C)[Si](C)(C)C)=CS1)[Si](C)(C)C	2827.1	Standard non polar	33892256
N2-Monodes-methylnizatidine,2TMS,isomer #1	CN(CC1=NC(CSCCN/C(=C/[N+](=O)[O-])N(C)[Si](C)(C)C)=CS1)[Si](C)(C)C	3841.5	Standard polar	33892256
N2-Monodes-methylnizatidine,2TMS,isomer #2	CN/C(=C\[N+](=O)[O-])N(CCSCC1=CSC(CN(C)[Si](C)(C)C)=N1)[Si](C)(C)C	3034.5	Semi standard non polar	33892256
N2-Monodes-methylnizatidine,2TMS,isomer #2	CN/C(=C\[N+](=O)[O-])N(CCSCC1=CSC(CN(C)[Si](C)(C)C)=N1)[Si](C)(C)C	2851.5	Standard non polar	33892256
N2-Monodes-methylnizatidine,2TMS,isomer #2	CN/C(=C\[N+](=O)[O-])N(CCSCC1=CSC(CN(C)[Si](C)(C)C)=N1)[Si](C)(C)C	3897.9	Standard polar	33892256
N2-Monodes-methylnizatidine,2TMS,isomer #3	CNCC1=NC(CSCCN(/C(=C/[N+](=O)[O-])N(C)[Si](C)(C)C)[Si](C)(C)C)=CS1	2940.9	Semi standard non polar	33892256
N2-Monodes-methylnizatidine,2TMS,isomer #3	CNCC1=NC(CSCCN(/C(=C/[N+](=O)[O-])N(C)[Si](C)(C)C)[Si](C)(C)C)=CS1	2907.0	Standard non polar	33892256
N2-Monodes-methylnizatidine,2TMS,isomer #3	CNCC1=NC(CSCCN(/C(=C/[N+](=O)[O-])N(C)[Si](C)(C)C)[Si](C)(C)C)=CS1	3718.4	Standard polar	33892256
N2-Monodes-methylnizatidine,3TMS,isomer #1	CN(CC1=NC(CSCCN(/C(=C/[N+](=O)[O-])N(C)[Si](C)(C)C)[Si](C)(C)C)=CS1)[Si](C)(C)C	3004.0	Semi standard non polar	33892256
N2-Monodes-methylnizatidine,3TMS,isomer #1	CN(CC1=NC(CSCCN(/C(=C/[N+](=O)[O-])N(C)[Si](C)(C)C)[Si](C)(C)C)=CS1)[Si](C)(C)C	2995.4	Standard non polar	33892256
N2-Monodes-methylnizatidine,3TMS,isomer #1	CN(CC1=NC(CSCCN(/C(=C/[N+](=O)[O-])N(C)[Si](C)(C)C)[Si](C)(C)C)=CS1)[Si](C)(C)C	3389.2	Standard polar	33892256
N2-Monodes-methylnizatidine,1TBDMS,isomer #1	CN/C(=C\[N+](=O)[O-])NCCSCC1=CSC(CN(C)[Si](C)(C)C(C)(C)C)=N1	3253.2	Semi standard non polar	33892256
N2-Monodes-methylnizatidine,1TBDMS,isomer #1	CN/C(=C\[N+](=O)[O-])NCCSCC1=CSC(CN(C)[Si](C)(C)C(C)(C)C)=N1	2938.3	Standard non polar	33892256
N2-Monodes-methylnizatidine,1TBDMS,isomer #1	CN/C(=C\[N+](=O)[O-])NCCSCC1=CSC(CN(C)[Si](C)(C)C(C)(C)C)=N1	4317.8	Standard polar	33892256
N2-Monodes-methylnizatidine,1TBDMS,isomer #2	CNCC1=NC(CSCCN(/C(=C/[N+](=O)[O-])NC)[Si](C)(C)C(C)(C)C)=CS1	3195.9	Semi standard non polar	33892256
N2-Monodes-methylnizatidine,1TBDMS,isomer #2	CNCC1=NC(CSCCN(/C(=C/[N+](=O)[O-])NC)[Si](C)(C)C(C)(C)C)=CS1	2979.5	Standard non polar	33892256
N2-Monodes-methylnizatidine,1TBDMS,isomer #2	CNCC1=NC(CSCCN(/C(=C/[N+](=O)[O-])NC)[Si](C)(C)C(C)(C)C)=CS1	4195.8	Standard polar	33892256
N2-Monodes-methylnizatidine,1TBDMS,isomer #3	CNCC1=NC(CSCCN/C(=C/[N+](=O)[O-])N(C)[Si](C)(C)C(C)(C)C)=CS1	3194.0	Semi standard non polar	33892256
N2-Monodes-methylnizatidine,1TBDMS,isomer #3	CNCC1=NC(CSCCN/C(=C/[N+](=O)[O-])N(C)[Si](C)(C)C(C)(C)C)=CS1	2974.2	Standard non polar	33892256
N2-Monodes-methylnizatidine,1TBDMS,isomer #3	CNCC1=NC(CSCCN/C(=C/[N+](=O)[O-])N(C)[Si](C)(C)C(C)(C)C)=CS1	4155.3	Standard polar	33892256
N2-Monodes-methylnizatidine,2TBDMS,isomer #1	CN(CC1=NC(CSCCN/C(=C/[N+](=O)[O-])N(C)[Si](C)(C)C(C)(C)C)=CS1)[Si](C)(C)C(C)(C)C	3473.1	Semi standard non polar	33892256
N2-Monodes-methylnizatidine,2TBDMS,isomer #1	CN(CC1=NC(CSCCN/C(=C/[N+](=O)[O-])N(C)[Si](C)(C)C(C)(C)C)=CS1)[Si](C)(C)C(C)(C)C	3282.8	Standard non polar	33892256
N2-Monodes-methylnizatidine,2TBDMS,isomer #1	CN(CC1=NC(CSCCN/C(=C/[N+](=O)[O-])N(C)[Si](C)(C)C(C)(C)C)=CS1)[Si](C)(C)C(C)(C)C	3890.8	Standard polar	33892256
N2-Monodes-methylnizatidine,2TBDMS,isomer #2	CN/C(=C\[N+](=O)[O-])N(CCSCC1=CSC(CN(C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	3455.8	Semi standard non polar	33892256
N2-Monodes-methylnizatidine,2TBDMS,isomer #2	CN/C(=C\[N+](=O)[O-])N(CCSCC1=CSC(CN(C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	3297.6	Standard non polar	33892256
N2-Monodes-methylnizatidine,2TBDMS,isomer #2	CN/C(=C\[N+](=O)[O-])N(CCSCC1=CSC(CN(C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	3918.4	Standard polar	33892256
N2-Monodes-methylnizatidine,2TBDMS,isomer #3	CNCC1=NC(CSCCN(/C(=C/[N+](=O)[O-])N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CS1	3356.7	Semi standard non polar	33892256
N2-Monodes-methylnizatidine,2TBDMS,isomer #3	CNCC1=NC(CSCCN(/C(=C/[N+](=O)[O-])N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CS1	3301.8	Standard non polar	33892256
N2-Monodes-methylnizatidine,2TBDMS,isomer #3	CNCC1=NC(CSCCN(/C(=C/[N+](=O)[O-])N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CS1	3743.2	Standard polar	33892256
N2-Monodes-methylnizatidine,3TBDMS,isomer #1	CN(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)[Si](C)(C)C(C)(C)C	3615.3	Semi standard non polar	33892256
N2-Monodes-methylnizatidine,3TBDMS,isomer #1	CN(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)[Si](C)(C)C(C)(C)C	3549.6	Standard non polar	33892256
N2-Monodes-methylnizatidine,3TBDMS,isomer #1	CN(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)[Si](C)(C)C(C)(C)C	3556.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N2-Monodes-methylnizatidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-3930000000-f3c3448c731670756b2d	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N2-Monodes-methylnizatidine 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 - N2-Monodes-methylnizatidine 10V, Positive-QTOF	splash10-0006-9824000000-91d8ddab6bf5745f660d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-Monodes-methylnizatidine 20V, Positive-QTOF	splash10-0006-3910000000-b261e7253be3cfc8ea30	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-Monodes-methylnizatidine 40V, Positive-QTOF	splash10-0006-9400000000-1ec3a11479ce835ef424	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-Monodes-methylnizatidine 10V, Negative-QTOF	splash10-0gb9-1921000000-9fd510ae82b6ef0b4f81	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-Monodes-methylnizatidine 20V, Negative-QTOF	splash10-00or-1900000000-893230bdc032bd4bf545	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-Monodes-methylnizatidine 40V, Negative-QTOF	splash10-00dl-9500000000-d007e3fcc38a813bcbe6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-Monodes-methylnizatidine 10V, Positive-QTOF	splash10-014i-0019000000-40ea7af10f101a1dc301	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-Monodes-methylnizatidine 20V, Positive-QTOF	splash10-016r-1696000000-19a9e41f259f94a0875a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-Monodes-methylnizatidine 40V, Positive-QTOF	splash10-002f-6900000000-384f6b501c1285f7729e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-Monodes-methylnizatidine 10V, Negative-QTOF	splash10-014i-0239000000-32c63cabc2535def120d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-Monodes-methylnizatidine 20V, Negative-QTOF	splash10-0002-4942000000-41c557308d424e2bf3ce	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-Monodes-methylnizatidine 40V, Negative-QTOF	splash10-0002-9800000000-fee1dfc51304cdc28616	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

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	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13121939

PDB ID

Not Available

ChEBI ID

143311

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

Showing metabocard for N2-Monodes-methylnizatidine (HMDB0061168)

MOL for HMDB0061168 (N2-Monodes-methylnizatidine)

3D MOL for HMDB0061168 (N2-Monodes-methylnizatidine)

3D SDF for HMDB0061168 (N2-Monodes-methylnizatidine)

3D-SDF for HMDB0061168 (N2-Monodes-methylnizatidine)

PDB for HMDB0061168 (N2-Monodes-methylnizatidine)

3D PDB for HMDB0061168 (N2-Monodes-methylnizatidine)

SMILES for HMDB0061168 (N2-Monodes-methylnizatidine)

INCHI for HMDB0061168 (N2-Monodes-methylnizatidine)

Structure for HMDB0061168 (N2-Monodes-methylnizatidine)

3D Structure for HMDB0061168 (N2-Monodes-methylnizatidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra