Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:01:19 UTC

Update Date

2021-09-26 22:56:26 UTC

HMDB ID

HMDB0247003

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-(Methylnitrosoamino)-4-(3-pyridyl)-1-butanol

Description

4-(Methylnitrosoamino)-4-(3-pyridyl)-1-butanol, also known as iso-nnal, belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. Based on a literature review a significant number of articles have been published on 4-(Methylnitrosoamino)-4-(3-pyridyl)-1-butanol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-(methylnitrosoamino)-4-(3-pyridyl)-1-butanol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-(Methylnitrosoamino)-4-(3-pyridyl)-1-butanol 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

HMDB0247003
     RDKit          3D
4-(Methylnitrosoamino)-4-(3-pyridyl)-1-butanol
 30 30  0  0  0  0  0  0  0  0999 V2000
    0.8788    2.7163    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511    1.9228   -0.6606 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4847    2.5582   -1.8219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4076    3.3701   -1.6131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2947    0.5474   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9841    0.4354    0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4318   -0.9587    1.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4305   -1.5020    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5710   -0.6816    0.2074 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8392   -0.4006   -0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9766   -0.2390    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038   -1.1515   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937   -2.1890   -0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7910   -2.3591   -1.6479 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7813   -1.4766   -1.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5394    3.7939    0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7725    2.5166    1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9340    2.7399   -0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592    0.2614   -1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9316    1.0420    0.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3432    0.8685    1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5990   -1.6484    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9778   -0.8560    2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0579   -1.5474   -0.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7494   -2.5043    0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7439   -0.3057   -0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0743    0.5775    0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8944   -0.9913    0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7258   -2.8964   -1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0894   -1.6425   -2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 15 30  1  0
M  END

  Mrv1652309112102012D          

 15 15  0  0  0  0            999 V2000
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    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
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    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  1  0  0  0  0
  3  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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247003

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(N=O)C(CCCO)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N3O2/c1-13(12-15)10(5-3-7-14)9-4-2-6-11-8-9/h2,4,6,8,10,14H,3,5,7H2,1H3

> <INCHI_KEY>
IIDMFFRDEFHWCJ-UHFFFAOYSA-N

> <FORMULA>
C10H15N3O2

> <MOLECULAR_WEIGHT>
209.249

> <EXACT_MASS>
209.116426735

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.9320147228859

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[methyl(nitroso)amino]-4-(pyridin-3-yl)butan-1-ol

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
0.4924019806666664

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.971350072492267

> <JCHEM_PKA_STRONGEST_BASIC>
4.789110951186087

> <JCHEM_POLAR_SURFACE_AREA>
65.78999999999999

> <JCHEM_REFRACTIVITY>
57.9787

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[methyl(nitroso)amino]-4-(pyridin-3-yl)butan-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247003
     RDKit          3D
4-(Methylnitrosoamino)-4-(3-pyridyl)-1-butanol
 30 30  0  0  0  0  0  0  0  0999 V2000
    0.8788    2.7163    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511    1.9228   -0.6606 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4847    2.5582   -1.8219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4076    3.3701   -1.6131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2947    0.5474   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9841    0.4354    0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4318   -0.9587    1.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4305   -1.5020    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5710   -0.6816    0.2074 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8392   -0.4006   -0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9766   -0.2390    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038   -1.1515   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937   -2.1890   -0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7910   -2.3591   -1.6479 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7813   -1.4766   -1.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5394    3.7939    0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7725    2.5166    1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9340    2.7399   -0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592    0.2614   -1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9316    1.0420    0.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3432    0.8685    1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5990   -1.6484    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9778   -0.8560    2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0579   -1.5474   -0.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7494   -2.5043    0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7439   -0.3057   -0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0743    0.5775    0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8944   -0.9913    0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7258   -2.8964   -1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0894   -1.6425   -2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 15 30  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       5.335  -6.160   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       5.335 -10.780   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       5.335  -4.620   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0       6.668  -3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    3    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14    2   15                                                       
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0247003
HETATM    1  C1  UNL     1       0.879   2.716   0.214  1.00  0.00           C  
HETATM    2  N1  UNL     1       0.051   1.923  -0.661  1.00  0.00           N  
HETATM    3  N2  UNL     1      -0.485   2.558  -1.822  1.00  0.00           N  
HETATM    4  O1  UNL     1      -1.408   3.370  -1.613  1.00  0.00           O  
HETATM    5  C2  UNL     1      -0.295   0.547  -0.492  1.00  0.00           C  
HETATM    6  C3  UNL     1      -0.984   0.435   0.858  1.00  0.00           C  
HETATM    7  C4  UNL     1      -1.432  -0.959   1.197  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.430  -1.502   0.220  1.00  0.00           C  
HETATM    9  O2  UNL     1      -3.571  -0.682   0.207  1.00  0.00           O  
HETATM   10  C6  UNL     1       0.839  -0.401  -0.604  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.977  -0.239   0.152  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.004  -1.151  -0.013  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.894  -2.189  -0.904  1.00  0.00           C  
HETATM   14  N3  UNL     1       1.791  -2.359  -1.648  1.00  0.00           N  
HETATM   15  C10 UNL     1       0.781  -1.477  -1.498  1.00  0.00           C  
HETATM   16  H1  UNL     1       0.539   3.794   0.098  1.00  0.00           H  
HETATM   17  H2  UNL     1       0.772   2.517   1.278  1.00  0.00           H  
HETATM   18  H3  UNL     1       1.934   2.740  -0.109  1.00  0.00           H  
HETATM   19  H4  UNL     1      -1.059   0.261  -1.234  1.00  0.00           H  
HETATM   20  H5  UNL     1      -1.932   1.042   0.746  1.00  0.00           H  
HETATM   21  H6  UNL     1      -0.343   0.869   1.632  1.00  0.00           H  
HETATM   22  H7  UNL     1      -0.599  -1.648   1.399  1.00  0.00           H  
HETATM   23  H8  UNL     1      -1.978  -0.856   2.181  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.058  -1.547  -0.819  1.00  0.00           H  
HETATM   25  H10 UNL     1      -2.749  -2.504   0.591  1.00  0.00           H  
HETATM   26  H11 UNL     1      -3.744  -0.306  -0.693  1.00  0.00           H  
HETATM   27  H12 UNL     1       2.074   0.578   0.865  1.00  0.00           H  
HETATM   28  H13 UNL     1       3.894  -0.991   0.606  1.00  0.00           H  
HETATM   29  H14 UNL     1       3.726  -2.896  -1.012  1.00  0.00           H  
HETATM   30  H15 UNL     1      -0.089  -1.643  -2.119  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    5
CONECT    3    4    4
CONECT    5    6   10   19
CONECT    6    7   20   21
CONECT    7    8   22   23
CONECT    8    9   24   25
CONECT    9   26
CONECT   10   11   11   15
CONECT   11   12   27
CONECT   12   13   13   28
CONECT   13   14   29
CONECT   14   15   15
CONECT   15   30
END

HMDB0247003
     RDKit          3D
4-(Methylnitrosoamino)-4-(3-pyridyl)-1-butanol
 30 30  0  0  0  0  0  0  0  0999 V2000
    0.8788    2.7163    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511    1.9228   -0.6606 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4847    2.5582   -1.8219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4076    3.3701   -1.6131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2947    0.5474   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9841    0.4354    0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4318   -0.9587    1.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4305   -1.5020    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5710   -0.6816    0.2074 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8392   -0.4006   -0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9766   -0.2390    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038   -1.1515   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937   -2.1890   -0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7910   -2.3591   -1.6479 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7813   -1.4766   -1.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5394    3.7939    0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7725    2.5166    1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9340    2.7399   -0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592    0.2614   -1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9316    1.0420    0.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3432    0.8685    1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5990   -1.6484    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9778   -0.8560    2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0579   -1.5474   -0.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7494   -2.5043    0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7439   -0.3057   -0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0743    0.5775    0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8944   -0.9913    0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7258   -2.8964   -1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0894   -1.6425   -2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 15 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Iso-nnal	HMDB

Chemical Formula

C₁₀H₁₅N₃O₂

Average Molecular Weight

209.249

Monoisotopic Molecular Weight

209.116426735

IUPAC Name

4-[methyl(nitroso)amino]-4-(pyridin-3-yl)butan-1-ol

Traditional Name

4-[methyl(nitroso)amino]-4-(pyridin-3-yl)butan-1-ol

CAS Registry Number

Not Available

SMILES

CN(N=O)C(CCCO)C1=CN=CC=C1

InChI Identifier

InChI=1S/C10H15N3O2/c1-13(12-15)10(5-3-7-14)9-4-2-6-11-8-9/h2,4,6,8,10,14H,3,5,7H2,1H3

InChI Key

IIDMFFRDEFHWCJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Not Available

Direct Parent

Pyridines and derivatives

Alternative Parents

Substituents

Pyridine
Heteroaromatic compound
Organic n-nitroso compound
Organic nitroso compound
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.41	ALOGPS
logP	0.49	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	15.97	ChemAxon
pKa (Strongest Basic)	4.79	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	65.79 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	57.98 m³·mol⁻¹	ChemAxon
Polarizability	21.93 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]+	144.256	30932474
DeepCCS	[M-H]-	141.665	30932474
DeepCCS	[M-2H]-	177.42	30932474
DeepCCS	[M+Na]+	152.627	30932474
AllCCS	[M+H]+	147.8	32859911
AllCCS	[M+H-H2O]+	143.8	32859911
AllCCS	[M+NH4]+	151.5	32859911
AllCCS	[M+Na]+	152.6	32859911
AllCCS	[M-H]-	148.5	32859911
AllCCS	[M+Na-2H]-	149.2	32859911
AllCCS	[M+HCOO]-	149.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-(Methylnitrosoamino)-4-(3-pyridyl)-1-butanol	CN(N=O)C(CCCO)C1=CN=CC=C1	2481.8	Standard polar	33892256
4-(Methylnitrosoamino)-4-(3-pyridyl)-1-butanol	CN(N=O)C(CCCO)C1=CN=CC=C1	1807.9	Standard non polar	33892256
4-(Methylnitrosoamino)-4-(3-pyridyl)-1-butanol	CN(N=O)C(CCCO)C1=CN=CC=C1	1927.8	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-(Methylnitrosoamino)-4-(3-pyridyl)-1-butanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-2900000000-7dddfc96606a713bbfd3	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(Methylnitrosoamino)-4-(3-pyridyl)-1-butanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(Methylnitrosoamino)-4-(3-pyridyl)-1-butanol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(Methylnitrosoamino)-4-(3-pyridyl)-1-butanol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	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-(Methylnitrosoamino)-4-(3-pyridyl)-1-butanol 10V, Positive-QTOF	splash10-03di-2970000000-3bfb1833105932135446	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Methylnitrosoamino)-4-(3-pyridyl)-1-butanol 20V, Positive-QTOF	splash10-006t-2900000000-3927181720d5395081d5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Methylnitrosoamino)-4-(3-pyridyl)-1-butanol 40V, Positive-QTOF	splash10-000w-4900000000-1cd544eb4d628f63dba7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Methylnitrosoamino)-4-(3-pyridyl)-1-butanol 10V, Negative-QTOF	splash10-056u-8920000000-4a75887af27f9c9c70d0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Methylnitrosoamino)-4-(3-pyridyl)-1-butanol 20V, Negative-QTOF	splash10-0a4i-9100000000-afd08f2ba1065167c8a1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Methylnitrosoamino)-4-(3-pyridyl)-1-butanol 40V, Negative-QTOF	splash10-0ar0-5900000000-6ddbc6727c4ce2c9bb4f	2021-10-12	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

94797

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

105067

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 4-(Methylnitrosoamino)-4-(3-pyridyl)-1-butanol (HMDB0247003)

MOL for HMDB0247003 (4-(Methylnitrosoamino)-4-(3-pyridyl)-1-butanol)

3D MOL for HMDB0247003 (4-(Methylnitrosoamino)-4-(3-pyridyl)-1-butanol)

3D SDF for HMDB0247003 (4-(Methylnitrosoamino)-4-(3-pyridyl)-1-butanol)

3D-SDF for HMDB0247003 (4-(Methylnitrosoamino)-4-(3-pyridyl)-1-butanol)

PDB for HMDB0247003 (4-(Methylnitrosoamino)-4-(3-pyridyl)-1-butanol)

3D PDB for HMDB0247003 (4-(Methylnitrosoamino)-4-(3-pyridyl)-1-butanol)

SMILES for HMDB0247003 (4-(Methylnitrosoamino)-4-(3-pyridyl)-1-butanol)

INCHI for HMDB0247003 (4-(Methylnitrosoamino)-4-(3-pyridyl)-1-butanol)

Structure for HMDB0247003 (4-(Methylnitrosoamino)-4-(3-pyridyl)-1-butanol)

3D Structure for HMDB0247003 (4-(Methylnitrosoamino)-4-(3-pyridyl)-1-butanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra