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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-21 06:09:11 UTC

Update Date

2022-03-07 03:17:53 UTC

HMDB ID

HMDB0062375

Secondary Accession Numbers

HMDB62375

Metabolite Identification

Common Name

4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone

Description

4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone, also known as NNK-N-Oxide, is classified as a member of the Aryl alkyl ketones. Aryl alkyl ketones are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. 4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone is considered to be practically insoluble (in water) and relatively neutral

Structure

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

HMDB0062375
     RDKit          3D
4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone
 29 29  0  0  0  0  0  0  0  0999 V2000
   -4.6950    0.3040    0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3840   -0.2656    0.3574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4273    0.6293   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011    0.0458   -0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3468   -0.5489    0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9385   -1.0717    0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9081   -2.1872   -0.5020 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000   -0.3683    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3143    0.8622    0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5400    1.5162    0.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6576    0.9154    0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5354   -0.2825   -0.2267 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.6919   -0.8328   -0.7440 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.3533   -0.9172   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1967   -1.6082    0.5932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1324   -2.4204    0.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6176    1.4061    0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0094   -0.2002    1.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3627    0.0680   -0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8560    1.0442   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2990    1.4994    0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1881   -0.6438   -1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4690    0.8997   -0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258    0.2260    1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8836   -1.4183    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4636    1.3459    1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231    2.4864    1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6398    1.4045    0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3288   -1.8879   -0.8259 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  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  2 15  1  0
 15 16  2  0
 14  8  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 14 29  1  0
M  CHG  2  12   1  13  -1
M  END

  Mrv1652303211707092D          

 16 16  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062375

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(CCCC(=O)C1=CN(=O)=CC=C1)N=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N3O3/c1-12(11-15)6-3-5-10(14)9-4-2-7-13(16)8-9/h2,4,7-8H,3,5-6H2,1H3

> <INCHI_KEY>
KRRWRVSPMYAJPF-UHFFFAOYSA-N

> <FORMULA>
C10H13N3O3

> <MOLECULAR_WEIGHT>
223.232

> <EXACT_MASS>
223.095691291

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
22.146746039324544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{4-[methyl(nitroso)amino]butanoyl}-1lambda5-pyridin-1-one

> <ALOGPS_LOGP>
-0.05

> <JCHEM_LOGP>
-0.6813192336666662

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.204198748079122

> <JCHEM_PKA_STRONGEST_BASIC>
3.4109921701631793

> <JCHEM_POLAR_SURFACE_AREA>
75.2

> <JCHEM_REFRACTIVITY>
60.939200000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{4-[methyl(nitroso)amino]butanoyl}-1lambda5-pyridin-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062375
     RDKit          3D
4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone
 29 29  0  0  0  0  0  0  0  0999 V2000
   -4.6950    0.3040    0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3840   -0.2656    0.3574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4273    0.6293   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011    0.0458   -0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3468   -0.5489    0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9385   -1.0717    0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9081   -2.1872   -0.5020 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000   -0.3683    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3143    0.8622    0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5400    1.5162    0.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6576    0.9154    0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5354   -0.2825   -0.2267 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.6919   -0.8328   -0.7440 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.3533   -0.9172   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1967   -1.6082    0.5932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1324   -2.4204    0.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6176    1.4061    0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0094   -0.2002    1.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3627    0.0680   -0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8560    1.0442   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2990    1.4994    0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1881   -0.6438   -1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4690    0.8997   -0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258    0.2260    1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8836   -1.4183    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4636    1.3459    1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231    2.4864    1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6398    1.4045    0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3288   -1.8879   -0.8259 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  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  2 15  1  0
 15 16  2  0
 14  8  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 14 29  1  0
M  CHG  2  12   1  13  -1
M  END

HEADER    PROTEIN                                 21-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-MAR-17         0                                  
HETATM    1  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -4.001  -5.390   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    8                                                       
CONECT   15    2   16                                                       
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0062375
HETATM    1  C1  UNL     1      -4.695   0.304   0.708  1.00  0.00           C  
HETATM    2  N1  UNL     1      -3.384  -0.266   0.357  1.00  0.00           N  
HETATM    3  C2  UNL     1      -2.427   0.629  -0.199  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.101   0.046  -0.539  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.347  -0.549   0.607  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.938  -1.072   0.076  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.908  -2.187  -0.502  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.200  -0.368   0.193  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.314   0.862   0.813  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.540   1.516   0.911  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.658   0.915   0.375  1.00  0.00           C  
HETATM   12  N2  UNL     1       4.535  -0.282  -0.227  1.00  0.00           N1+
HETATM   13  O2  UNL     1       5.692  -0.833  -0.744  1.00  0.00           O1-
HETATM   14  C10 UNL     1       3.353  -0.917  -0.323  1.00  0.00           C  
HETATM   15  N3  UNL     1      -3.197  -1.608   0.593  1.00  0.00           N  
HETATM   16  O3  UNL     1      -4.132  -2.420   0.549  1.00  0.00           O  
HETATM   17  H1  UNL     1      -4.618   1.406   0.863  1.00  0.00           H  
HETATM   18  H2  UNL     1      -5.009  -0.200   1.640  1.00  0.00           H  
HETATM   19  H3  UNL     1      -5.363   0.068  -0.153  1.00  0.00           H  
HETATM   20  H4  UNL     1      -2.856   1.044  -1.139  1.00  0.00           H  
HETATM   21  H5  UNL     1      -2.299   1.499   0.488  1.00  0.00           H  
HETATM   22  H6  UNL     1      -1.188  -0.644  -1.404  1.00  0.00           H  
HETATM   23  H7  UNL     1      -0.469   0.900  -0.923  1.00  0.00           H  
HETATM   24  H8  UNL     1      -0.226   0.226   1.379  1.00  0.00           H  
HETATM   25  H9  UNL     1      -0.884  -1.418   1.032  1.00  0.00           H  
HETATM   26  H10 UNL     1       1.464   1.346   1.235  1.00  0.00           H  
HETATM   27  H11 UNL     1       3.623   2.486   1.401  1.00  0.00           H  
HETATM   28  H12 UNL     1       5.640   1.405   0.435  1.00  0.00           H  
HETATM   29  H13 UNL     1       3.329  -1.888  -0.826  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   15
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7    7    8
CONECT    8    9    9   14
CONECT    9   10   26
CONECT   10   11   11   27
CONECT   11   12   28
CONECT   12   13   14   14
CONECT   14   29
CONECT   15   16   16
END

HMDB0062375
     RDKit          3D
4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone
 29 29  0  0  0  0  0  0  0  0999 V2000
   -4.6950    0.3040    0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3840   -0.2656    0.3574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4273    0.6293   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011    0.0458   -0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3468   -0.5489    0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9385   -1.0717    0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9081   -2.1872   -0.5020 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000   -0.3683    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3143    0.8622    0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5400    1.5162    0.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6576    0.9154    0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5354   -0.2825   -0.2267 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.6919   -0.8328   -0.7440 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.3533   -0.9172   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1967   -1.6082    0.5932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1324   -2.4204    0.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6176    1.4061    0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0094   -0.2002    1.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3627    0.0680   -0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8560    1.0442   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2990    1.4994    0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1881   -0.6438   -1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4690    0.8997   -0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258    0.2260    1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8836   -1.4183    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4636    1.3459    1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231    2.4864    1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6398    1.4045    0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3288   -1.8879   -0.8259 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  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  2 15  1  0
 15 16  2  0
 14  8  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 14 29  1  0
M  CHG  2  12   1  13  -1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanone	Kegg
NNK-N-Oxide	KEGG

Chemical Formula

C₁₀H₁₃N₃O₃

Average Molecular Weight

223.232

Monoisotopic Molecular Weight

223.095691291

IUPAC Name

3-{4-[methyl(nitroso)amino]butanoyl}-1lambda5-pyridin-1-one

Traditional Name

3-{4-[methyl(nitroso)amino]butanoyl}-1lambda5-pyridin-1-one

CAS Registry Number

76014-82-9

SMILES

CN(CCCC(=O)C1=CN(=O)=CC=C1)N=O

InChI Identifier

InChI=1S/C10H13N3O3/c1-12(11-15)6-3-5-10(14)9-4-2-7-13(16)8-9/h2,4,7-8H,3,5-6H2,1H3

InChI Key

KRRWRVSPMYAJPF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl alkyl ketones

Alternative Parents

Substituents

Aryl alkyl ketone
Pyridinium
Pyridine
Heteroaromatic compound
Vinylogous amide
Organic n-nitroso compound
Organic nitroso compound
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

aromatic ketone (CHEBI:82588 )

Ontology

Not Available

Exogenous (HMDB: HMDB0062375)

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	0.73 g/l	ALOGPS
LogP	-0.05	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.05	ALOGPS
logP	-0.68	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	15.2	ChemAxon
pKa (Strongest Basic)	3.41	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	75.2 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	60.94 m³·mol⁻¹	ChemAxon
Polarizability	22.15 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
DarkChem	[M+H]+	152.025	31661259
DarkChem	[M-H]-	148.9	31661259
DeepCCS	[M+H]+	146.611	30932474
DeepCCS	[M-H]-	144.253	30932474
DeepCCS	[M-2H]-	178.243	30932474
DeepCCS	[M+Na]+	153.528	30932474
AllCCS	[M+H]+	149.4	32859911
AllCCS	[M+H-H2O]+	145.5	32859911
AllCCS	[M+NH4]+	153.0	32859911
AllCCS	[M+Na]+	154.1	32859911
AllCCS	[M-H]-	151.3	32859911
AllCCS	[M+Na-2H]-	151.8	32859911
AllCCS	[M+HCOO]-	152.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone	CN(CCCC(=O)C1=CN(=O)=CC=C1)N=O	2751.1	Standard polar	33892256
4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone	CN(CCCC(=O)C1=CN(=O)=CC=C1)N=O	1958.3	Standard non polar	33892256
4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone	CN(CCCC(=O)C1=CN(=O)=CC=C1)N=O	2530.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-9310000000-fbee7ce9234135c354c6	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone 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 - 4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone 10V, Positive-QTOF	splash10-00di-0590000000-69ef25bf5df948323aa0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone 20V, Positive-QTOF	splash10-03k9-2910000000-557b1e8e759c268ae32e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone 40V, Positive-QTOF	splash10-01qd-9800000000-0299757b6bf6fa6d72af	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone 10V, Negative-QTOF	splash10-00di-1090000000-5744819d24d3ff4478ad	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone 20V, Negative-QTOF	splash10-05fr-8290000000-cdb9d41f934312ee2200	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone 40V, Negative-QTOF	splash10-0a6r-9200000000-429c9d6554d96ea54d41	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone 10V, Negative-QTOF	splash10-00di-0090000000-93814a5a63b59bb7ac9b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone 20V, Negative-QTOF	splash10-00di-2960000000-9823692a3df14f9d057e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone 40V, Negative-QTOF	splash10-004j-9300000000-01b2d7c15165d88ace8c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone 10V, Positive-QTOF	splash10-03k9-0960000000-5ede717c5de7af54bd60	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone 20V, Positive-QTOF	splash10-03di-0910000000-6ece1afd48d78e8fe6b9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone 40V, Positive-QTOF	splash10-006t-1900000000-98ecd2db1a6389494f2a	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)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

C19602

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

156652

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

M00927

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 4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone (HMDB0062375)

MOL for HMDB0062375 (4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone)

3D MOL for HMDB0062375 (4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone)

3D SDF for HMDB0062375 (4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone)

3D-SDF for HMDB0062375 (4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone)

PDB for HMDB0062375 (4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone)

3D PDB for HMDB0062375 (4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone)

SMILES for HMDB0062375 (4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone)

INCHI for HMDB0062375 (4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone)

Structure for HMDB0062375 (4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone)

3D Structure for HMDB0062375 (4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra