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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:12:08 UTC

Update Date

2021-09-26 23:17:07 UTC

HMDB ID

HMDB0259537

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-2-Mdmn

Description

methyl[(4-{[(2-{[1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}-1,3-thiazol-2-yl)methyl]amine 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 very few articles have been published on methyl[(4-{[(2-{[1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}-1,3-thiazol-2-yl)methyl]amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-2-mdmn is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-2-Mdmn 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

HMDB0259537
     RDKit          3D
N-2-Mdmn
 39 39  0  0  0  0  0  0  0  0999 V2000
    7.4463   -0.9662    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2269   -0.2348    0.1525 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5886    0.0856   -1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139    0.8491   -0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0745    0.4045   -0.7953 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0991    1.2208   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6320    0.8033   -0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997    0.2964    1.2004 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5412   -0.1877    1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    1.0260    0.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7981    0.7593    1.0049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4213   -0.0259   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0609    0.0503   -1.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6736   -0.7224   -2.2709 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.8651   -0.5216   -2.6077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9465   -1.7220   -2.8861 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.4617   -0.9209    0.3485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2126   -1.9576    1.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322    2.5382   -0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1292    2.5101   -0.4859 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4904   -1.5849   -0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3095   -0.2564    0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5365   -1.6338    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5394   -0.6386    0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2276    0.6851   -1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2859   -0.8661   -1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4725   -0.0416   -1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110    1.6332   -0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760   -0.9541    0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7768   -0.5409    2.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1568    1.7528    1.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231    1.4510   -0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4189    1.1379    1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2708    0.7361   -1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3865   -0.8074   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4583   -2.6672    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1276   -2.5702    1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8675   -1.4928    2.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7467    3.3736   -0.0687 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  3
 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


  Mrv1652309122100122D          

 20 20  0  0  0  0            999 V2000
   -3.7667    4.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4312    3.5543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6107    3.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2751    2.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681    2.5429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356    1.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6876    2.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    1.7224    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760    1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    1.3099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049    1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339    1.7224    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.0483    1.3099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339    2.5474    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9049    2.5474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194    2.9599    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 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
 15 16  1  4  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  CHG  2  16   1  18  -1
M  END
> <DATABASE_ID>
HMDB0259537

> <DATABASE_NAME>
hmdb

> <SMILES>
CNCC1=NC(CSCCNC(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

> <INCHI_KEY>
QDLSRAPBCBFIQC-UHFFFAOYSA-N

> <FORMULA>
C11H19N5O2S2

> <MOLECULAR_WEIGHT>
317.43

> <EXACT_MASS>
317.09801722

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
33.71302801503459

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.26

> <JCHEM_LOGP>
0.389265415333333

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.835212579271525

> <JCHEM_POLAR_SURFACE_AREA>
92.12

> <JCHEM_REFRACTIVITY>
90.54329999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259537
     RDKit          3D
N-2-Mdmn
 39 39  0  0  0  0  0  0  0  0999 V2000
    7.4463   -0.9662    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2269   -0.2348    0.1525 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5886    0.0856   -1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139    0.8491   -0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0745    0.4045   -0.7953 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0991    1.2208   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6320    0.8033   -0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997    0.2964    1.2004 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5412   -0.1877    1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    1.0260    0.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7981    0.7593    1.0049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4213   -0.0259   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0609    0.0503   -1.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6736   -0.7224   -2.2709 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.8651   -0.5216   -2.6077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9465   -1.7220   -2.8861 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.4617   -0.9209    0.3485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2126   -1.9576    1.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322    2.5382   -0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1292    2.5101   -0.4859 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4904   -1.5849   -0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3095   -0.2564    0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5365   -1.6338    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5394   -0.6386    0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2276    0.6851   -1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2859   -0.8661   -1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4725   -0.0416   -1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110    1.6332   -0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760   -0.9541    0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7768   -0.5409    2.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1568    1.7528    1.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231    1.4510   -0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4189    1.1379    1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2708    0.7361   -1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3865   -0.8074   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4583   -2.6672    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1276   -2.5702    1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8675   -1.4928    2.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7467    3.3736   -0.0687 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  3
 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                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      -7.031   8.042   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -6.405   6.635   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -4.873   6.474   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.247   5.067   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -2.741   4.747   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -2.580   3.215   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.986   2.589   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0      -5.017   3.733   0.000  0.00  0.00           S+0
HETATM    9  C   UNK     0      -1.246   2.445   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0       0.088   3.215   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0       1.421   2.445   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.755   3.215   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       4.089   2.445   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       5.423   3.215   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.756   2.445   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       8.090   3.215   0.000  0.00  0.00           N+1
HETATM   17  O   UNK     0       9.424   2.445   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       8.090   4.755   0.000  0.00  0.00           O-1
HETATM   19  N   UNK     0       5.423   4.755   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       6.756   5.525   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    4                                                       
CONECT    9    6   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   14   20                                                       
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

COMPND    HMDB0259537
HETATM    1  C1  UNL     1       7.446  -0.966   0.003  1.00  0.00           C  
HETATM    2  N1  UNL     1       6.227  -0.235   0.152  1.00  0.00           N  
HETATM    3  C2  UNL     1       5.589   0.086  -1.112  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.314   0.849  -0.835  1.00  0.00           C  
HETATM    5  N2  UNL     1       3.074   0.405  -0.795  1.00  0.00           N  
HETATM    6  C4  UNL     1       2.099   1.221  -0.533  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.632   0.803  -0.467  1.00  0.00           C  
HETATM    8  S1  UNL     1       0.200   0.296   1.200  1.00  0.00           S  
HETATM    9  C6  UNL     1      -1.541  -0.188   1.247  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.397   1.026   0.991  1.00  0.00           C  
HETATM   11  N3  UNL     1      -3.798   0.759   1.005  1.00  0.00           N  
HETATM   12  C8  UNL     1      -4.421  -0.026  -0.003  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.061   0.050  -1.278  1.00  0.00           C  
HETATM   14  N4  UNL     1      -4.674  -0.722  -2.271  1.00  0.00           N1+
HETATM   15  O1  UNL     1      -5.865  -0.522  -2.608  1.00  0.00           O  
HETATM   16  O2  UNL     1      -3.947  -1.722  -2.886  1.00  0.00           O1-
HETATM   17  N5  UNL     1      -5.462  -0.921   0.349  1.00  0.00           N  
HETATM   18  C10 UNL     1      -5.213  -1.958   1.322  1.00  0.00           C  
HETATM   19  C11 UNL     1       2.432   2.538  -0.306  1.00  0.00           C  
HETATM   20  S2  UNL     1       4.129   2.510  -0.486  1.00  0.00           S  
HETATM   21  H1  UNL     1       7.490  -1.585  -0.924  1.00  0.00           H  
HETATM   22  H2  UNL     1       8.309  -0.256   0.067  1.00  0.00           H  
HETATM   23  H3  UNL     1       7.536  -1.634   0.885  1.00  0.00           H  
HETATM   24  H4  UNL     1       5.539  -0.639   0.800  1.00  0.00           H  
HETATM   25  H5  UNL     1       6.228   0.685  -1.785  1.00  0.00           H  
HETATM   26  H6  UNL     1       5.286  -0.866  -1.580  1.00  0.00           H  
HETATM   27  H7  UNL     1       0.472  -0.042  -1.165  1.00  0.00           H  
HETATM   28  H8  UNL     1      -0.011   1.633  -0.763  1.00  0.00           H  
HETATM   29  H9  UNL     1      -1.776  -0.954   0.462  1.00  0.00           H  
HETATM   30  H10 UNL     1      -1.777  -0.541   2.256  1.00  0.00           H  
HETATM   31  H11 UNL     1      -2.157   1.753   1.800  1.00  0.00           H  
HETATM   32  H12 UNL     1      -2.123   1.451  -0.006  1.00  0.00           H  
HETATM   33  H13 UNL     1      -4.419   1.138   1.767  1.00  0.00           H  
HETATM   34  H14 UNL     1      -3.271   0.736  -1.532  1.00  0.00           H  
HETATM   35  H15 UNL     1      -6.387  -0.807  -0.108  1.00  0.00           H  
HETATM   36  H16 UNL     1      -4.458  -2.667   0.897  1.00  0.00           H  
HETATM   37  H17 UNL     1      -6.128  -2.570   1.475  1.00  0.00           H  
HETATM   38  H18 UNL     1      -4.867  -1.493   2.272  1.00  0.00           H  
HETATM   39  H19 UNL     1       1.747   3.374  -0.069  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

HMDB0259537
     RDKit          3D
N-2-Mdmn
 39 39  0  0  0  0  0  0  0  0999 V2000
    7.4463   -0.9662    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2269   -0.2348    0.1525 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5886    0.0856   -1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139    0.8491   -0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0745    0.4045   -0.7953 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0991    1.2208   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6320    0.8033   -0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997    0.2964    1.2004 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5412   -0.1877    1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    1.0260    0.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7981    0.7593    1.0049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4213   -0.0259   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0609    0.0503   -1.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6736   -0.7224   -2.2709 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.8651   -0.5216   -2.6077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9465   -1.7220   -2.8861 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.4617   -0.9209    0.3485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2126   -1.9576    1.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322    2.5382   -0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1292    2.5101   -0.4859 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4904   -1.5849   -0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3095   -0.2564    0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5365   -1.6338    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5394   -0.6386    0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2276    0.6851   -1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2859   -0.8661   -1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4725   -0.0416   -1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110    1.6332   -0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760   -0.9541    0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7768   -0.5409    2.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1568    1.7528    1.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231    1.4510   -0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4189    1.1379    1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2708    0.7361   -1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3865   -0.8074   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4583   -2.6672    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1276   -2.5702    1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8675   -1.4928    2.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7467    3.3736   -0.0687 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  3
 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
Methyl[(4-{[(2-{[1-(methylamino)-2-nitroethenyl]amino}ethyl)sulphanyl]methyl}-1,3-thiazol-2-yl)methyl]amine	Generator
N-2-Monodesmethylnizatidine	MeSH
N-Desmethylnizatidine	MeSH

Chemical Formula

C₁₁H₁₉N₅O₂S₂

Average Molecular Weight

317.43

Monoisotopic Molecular Weight

317.09801722

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CNCC1=NC(CSCCNC(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

InChI Key

QDLSRAPBCBFIQC-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
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

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	-0.26	ALOGPS
logP	0.39	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	7.84	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	92.12 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	90.54 m³·mol⁻¹	ChemAxon
Polarizability	33.71 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]+	162.408	30932474
DeepCCS	[M-H]-	158.956	30932474
DeepCCS	[M-2H]-	193.881	30932474
DeepCCS	[M+Na]+	170.155	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-2-Mdmn	CNCC1=NC(CSCCNC(NC)=C[N+]([O-])=O)=CS1	3780.9	Standard polar	33892256
N-2-Mdmn	CNCC1=NC(CSCCNC(NC)=C[N+]([O-])=O)=CS1	2361.0	Standard non polar	33892256
N-2-Mdmn	CNCC1=NC(CSCCNC(NC)=C[N+]([O-])=O)=CS1	2961.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-2-Mdmn,1TMS,isomer #1	CNC(=C[N+](=O)[O-])NCCSCC1=CSC(CN(C)[Si](C)(C)C)=N1	3043.9	Semi standard non polar	33892256
N-2-Mdmn,1TMS,isomer #1	CNC(=C[N+](=O)[O-])NCCSCC1=CSC(CN(C)[Si](C)(C)C)=N1	2708.2	Standard non polar	33892256
N-2-Mdmn,1TMS,isomer #1	CNC(=C[N+](=O)[O-])NCCSCC1=CSC(CN(C)[Si](C)(C)C)=N1	4250.6	Standard polar	33892256
N-2-Mdmn,1TMS,isomer #2	CNCC1=NC(CSCCN(C(=C[N+](=O)[O-])NC)[Si](C)(C)C)=CS1	3010.6	Semi standard non polar	33892256
N-2-Mdmn,1TMS,isomer #2	CNCC1=NC(CSCCN(C(=C[N+](=O)[O-])NC)[Si](C)(C)C)=CS1	2727.4	Standard non polar	33892256
N-2-Mdmn,1TMS,isomer #2	CNCC1=NC(CSCCN(C(=C[N+](=O)[O-])NC)[Si](C)(C)C)=CS1	4240.6	Standard polar	33892256
N-2-Mdmn,1TMS,isomer #3	CNCC1=NC(CSCCNC(=C[N+](=O)[O-])N(C)[Si](C)(C)C)=CS1	3015.8	Semi standard non polar	33892256
N-2-Mdmn,1TMS,isomer #3	CNCC1=NC(CSCCNC(=C[N+](=O)[O-])N(C)[Si](C)(C)C)=CS1	2710.0	Standard non polar	33892256
N-2-Mdmn,1TMS,isomer #3	CNCC1=NC(CSCCNC(=C[N+](=O)[O-])N(C)[Si](C)(C)C)=CS1	4160.9	Standard polar	33892256
N-2-Mdmn,2TMS,isomer #1	CN(CC1=NC(CSCCNC(=C[N+](=O)[O-])N(C)[Si](C)(C)C)=CS1)[Si](C)(C)C	3072.5	Semi standard non polar	33892256
N-2-Mdmn,2TMS,isomer #1	CN(CC1=NC(CSCCNC(=C[N+](=O)[O-])N(C)[Si](C)(C)C)=CS1)[Si](C)(C)C	2827.1	Standard non polar	33892256
N-2-Mdmn,2TMS,isomer #1	CN(CC1=NC(CSCCNC(=C[N+](=O)[O-])N(C)[Si](C)(C)C)=CS1)[Si](C)(C)C	3841.5	Standard polar	33892256
N-2-Mdmn,2TMS,isomer #2	CNC(=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
N-2-Mdmn,2TMS,isomer #2	CNC(=C[N+](=O)[O-])N(CCSCC1=CSC(CN(C)[Si](C)(C)C)=N1)[Si](C)(C)C	2851.5	Standard non polar	33892256
N-2-Mdmn,2TMS,isomer #2	CNC(=C[N+](=O)[O-])N(CCSCC1=CSC(CN(C)[Si](C)(C)C)=N1)[Si](C)(C)C	3897.9	Standard polar	33892256
N-2-Mdmn,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
N-2-Mdmn,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
N-2-Mdmn,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
N-2-Mdmn,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
N-2-Mdmn,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
N-2-Mdmn,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
N-2-Mdmn,1TBDMS,isomer #1	CNC(=C[N+](=O)[O-])NCCSCC1=CSC(CN(C)[Si](C)(C)C(C)(C)C)=N1	3253.2	Semi standard non polar	33892256
N-2-Mdmn,1TBDMS,isomer #1	CNC(=C[N+](=O)[O-])NCCSCC1=CSC(CN(C)[Si](C)(C)C(C)(C)C)=N1	2938.3	Standard non polar	33892256
N-2-Mdmn,1TBDMS,isomer #1	CNC(=C[N+](=O)[O-])NCCSCC1=CSC(CN(C)[Si](C)(C)C(C)(C)C)=N1	4317.8	Standard polar	33892256
N-2-Mdmn,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
N-2-Mdmn,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
N-2-Mdmn,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
N-2-Mdmn,1TBDMS,isomer #3	CNCC1=NC(CSCCNC(=C[N+](=O)[O-])N(C)[Si](C)(C)C(C)(C)C)=CS1	3194.0	Semi standard non polar	33892256
N-2-Mdmn,1TBDMS,isomer #3	CNCC1=NC(CSCCNC(=C[N+](=O)[O-])N(C)[Si](C)(C)C(C)(C)C)=CS1	2974.2	Standard non polar	33892256
N-2-Mdmn,1TBDMS,isomer #3	CNCC1=NC(CSCCNC(=C[N+](=O)[O-])N(C)[Si](C)(C)C(C)(C)C)=CS1	4155.3	Standard polar	33892256
N-2-Mdmn,2TBDMS,isomer #1	CN(CC1=NC(CSCCNC(=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
N-2-Mdmn,2TBDMS,isomer #1	CN(CC1=NC(CSCCNC(=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
N-2-Mdmn,2TBDMS,isomer #1	CN(CC1=NC(CSCCNC(=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
N-2-Mdmn,2TBDMS,isomer #2	CNC(=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
N-2-Mdmn,2TBDMS,isomer #2	CNC(=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
N-2-Mdmn,2TBDMS,isomer #2	CNC(=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
N-2-Mdmn,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
N-2-Mdmn,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
N-2-Mdmn,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
N-2-Mdmn,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
N-2-Mdmn,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
N-2-Mdmn,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 - N-2-Mdmn GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-3930000000-f3c3448c731670756b2d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-2-Mdmn 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)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	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

24022522

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

133957

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 N-2-Mdmn (HMDB0259537)

MOL for HMDB0259537 (N-2-Mdmn)

3D MOL for HMDB0259537 (N-2-Mdmn)

3D SDF for HMDB0259537 (N-2-Mdmn)

3D-SDF for HMDB0259537 (N-2-Mdmn)

PDB for HMDB0259537 (N-2-Mdmn)

3D PDB for HMDB0259537 (N-2-Mdmn)

SMILES for HMDB0259537 (N-2-Mdmn)

INCHI for HMDB0259537 (N-2-Mdmn)

Structure for HMDB0259537 (N-2-Mdmn)

3D Structure for HMDB0259537 (N-2-Mdmn)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra