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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-21 06:11:51 UTC

Update Date

2022-03-07 03:17:53 UTC

HMDB ID

HMDB0062382

Secondary Accession Numbers

HMDB62382

Metabolite Identification

Common Name

4-[(Hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-1-butanone

Description

4-[(Hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-1-butanone 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. 4-[(Hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-1-butanone is a strong basic compound (based on its pKa).

Structure

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

HMDB0062382
     RDKit          3D
4-[(Hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-1-butanone
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.1970   -1.4311   -1.7271 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1563   -0.8713   -0.6053 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635   -0.2258   -0.2436 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9334    1.2071   -0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9069    1.7197    0.5818 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8151   -1.0108    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537   -0.8616   -0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4907   -1.6560   -0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1100   -1.2441    0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458   -1.8034    1.7939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1247   -0.2149    0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5372    0.4328   -0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251    1.4096   -0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0575    1.6964    0.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6285    1.0432    2.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6852    0.0991    1.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9599    1.6389   -0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2492    1.5501   -1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4031    2.4826    0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0889   -2.0894    0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4119   -0.7002    1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685   -1.2484   -1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5055    0.2041   -1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2430   -2.7611   -0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2029   -1.5482   -1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1086    0.2041   -1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8626    1.9297   -1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8362    2.4682    0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3549   -0.4196    2.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  4 17  1  0
  4 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
 12 26  1  0
 13 27  1  0
 14 28  1  0
 16 29  1  0
M  END


  Mrv1652303211707112D          

 16 16  0  0  0  0            999 V2000
    3.3000   -0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.6500    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
   -0.4125   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.7934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.3645    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
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062382

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N3O3/c14-8-13(12-16)6-2-4-10(15)9-3-1-5-11-7-9/h1,3,5,7,14H,2,4,6,8H2

> <INCHI_KEY>
DADWKWOJOMSGPK-UHFFFAOYSA-N

> <FORMULA>
C10H13N3O3

> <MOLECULAR_WEIGHT>
223.232

> <EXACT_MASS>
223.095691291

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
22.555885056407735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.22

> <JCHEM_LOGP>
-0.001163375666666605

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.487095401826362

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.511523756713196

> <JCHEM_PKA_STRONGEST_BASIC>
3.826004170422478

> <JCHEM_POLAR_SURFACE_AREA>
82.85999999999999

> <JCHEM_REFRACTIVITY>
58.3515

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062382
     RDKit          3D
4-[(Hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-1-butanone
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.1970   -1.4311   -1.7271 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1563   -0.8713   -0.6053 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635   -0.2258   -0.2436 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9334    1.2071   -0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9069    1.7197    0.5818 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8151   -1.0108    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537   -0.8616   -0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4907   -1.6560   -0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1100   -1.2441    0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458   -1.8034    1.7939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1247   -0.2149    0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5372    0.4328   -0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251    1.4096   -0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0575    1.6964    0.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6285    1.0432    2.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6852    0.0991    1.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9599    1.6389   -0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2492    1.5501   -1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4031    2.4826    0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0889   -2.0894    0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4119   -0.7002    1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685   -1.2484   -1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5055    0.2041   -1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2430   -2.7611   -0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2029   -1.5482   -1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1086    0.2041   -1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8626    1.9297   -1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8362    2.4682    0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3549   -0.4196    2.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  4 17  1  0
  4 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
 12 26  1  0
 13 27  1  0
 14 28  1  0
 16 29  1  0
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  O   UNK     0       6.160  -0.413   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.620  -0.413   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       3.850  -1.746   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       2.310  -1.746   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770  -4.414   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.310  -4.414   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000  -5.747   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.540  -5.747   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.310  -7.081   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       1.540  -8.415   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -8.415   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.770  -7.081   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       4.620  -3.080   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0       3.850  -4.414   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15    3   16                                                       
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0062382
HETATM    1  O1  UNL     1       4.197  -1.431  -1.727  1.00  0.00           O  
HETATM    2  N1  UNL     1       4.156  -0.871  -0.605  1.00  0.00           N  
HETATM    3  N2  UNL     1       2.963  -0.226  -0.244  1.00  0.00           N  
HETATM    4  C1  UNL     1       2.933   1.207  -0.290  1.00  0.00           C  
HETATM    5  O2  UNL     1       3.907   1.720   0.582  1.00  0.00           O  
HETATM    6  C2  UNL     1       1.815  -1.011   0.159  1.00  0.00           C  
HETATM    7  C3  UNL     1       0.754  -0.862  -0.906  1.00  0.00           C  
HETATM    8  C4  UNL     1      -0.491  -1.656  -0.564  1.00  0.00           C  
HETATM    9  C5  UNL     1      -1.110  -1.244   0.700  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.746  -1.803   1.794  1.00  0.00           O  
HETATM   11  C6  UNL     1      -2.125  -0.215   0.720  1.00  0.00           C  
HETATM   12  C7  UNL     1      -2.537   0.433  -0.425  1.00  0.00           C  
HETATM   13  C8  UNL     1      -3.525   1.410  -0.324  1.00  0.00           C  
HETATM   14  C9  UNL     1      -4.058   1.696   0.911  1.00  0.00           C  
HETATM   15  N3  UNL     1      -3.629   1.043   2.001  1.00  0.00           N  
HETATM   16  C10 UNL     1      -2.685   0.099   1.964  1.00  0.00           C  
HETATM   17  H1  UNL     1       1.960   1.639  -0.041  1.00  0.00           H  
HETATM   18  H2  UNL     1       3.249   1.550  -1.315  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.403   2.483   0.175  1.00  0.00           H  
HETATM   20  H4  UNL     1       2.089  -2.089   0.202  1.00  0.00           H  
HETATM   21  H5  UNL     1       1.412  -0.700   1.149  1.00  0.00           H  
HETATM   22  H6  UNL     1       1.168  -1.248  -1.846  1.00  0.00           H  
HETATM   23  H7  UNL     1       0.505   0.204  -1.007  1.00  0.00           H  
HETATM   24  H8  UNL     1      -0.243  -2.761  -0.560  1.00  0.00           H  
HETATM   25  H9  UNL     1      -1.203  -1.548  -1.396  1.00  0.00           H  
HETATM   26  H10 UNL     1      -2.109   0.204  -1.408  1.00  0.00           H  
HETATM   27  H11 UNL     1      -3.863   1.930  -1.214  1.00  0.00           H  
HETATM   28  H12 UNL     1      -4.836   2.468   0.977  1.00  0.00           H  
HETATM   29  H13 UNL     1      -2.355  -0.420   2.879  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3
CONECT    3    4    6
CONECT    4    5   17   18
CONECT    5   19
CONECT    6    7   20   21
CONECT    7    8   22   23
CONECT    8    9   24   25
CONECT    9   10   10   11
CONECT   11   12   12   16
CONECT   12   13   26
CONECT   13   14   14   27
CONECT   14   15   28
CONECT   15   16   16
CONECT   16   29
END

HMDB0062382
     RDKit          3D
4-[(Hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-1-butanone
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.1970   -1.4311   -1.7271 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1563   -0.8713   -0.6053 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635   -0.2258   -0.2436 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9334    1.2071   -0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9069    1.7197    0.5818 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8151   -1.0108    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537   -0.8616   -0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4907   -1.6560   -0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1100   -1.2441    0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458   -1.8034    1.7939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1247   -0.2149    0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5372    0.4328   -0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251    1.4096   -0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0575    1.6964    0.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6285    1.0432    2.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6852    0.0991    1.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9599    1.6389   -0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2492    1.5501   -1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4031    2.4826    0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0889   -2.0894    0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4119   -0.7002    1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685   -1.2484   -1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5055    0.2041   -1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2430   -2.7611   -0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2029   -1.5482   -1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1086    0.2041   -1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8626    1.9297   -1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8362    2.4682    0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3549   -0.4196    2.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  4 17  1  0
  4 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
 12 26  1  0
 13 27  1  0
 14 28  1  0
 16 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₁₃N₃O₃

Average Molecular Weight

223.232

Monoisotopic Molecular Weight

223.095691291

IUPAC Name

4-[(hydroxymethyl)(nitroso)amino]-1-(pyridin-3-yl)butan-1-one

Traditional Name

4-[(hydroxymethyl)(nitroso)amino]-1-(pyridin-3-yl)butan-1-one

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C10H13N3O3/c14-8-13(12-16)6-2-4-10(15)9-3-1-5-11-7-9/h1,3,5,7,14H,2,4,6,8H2

InChI Key

DADWKWOJOMSGPK-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
Pyridine
Heteroaromatic compound
Organic n-nitroso compound
Organic nitroso compound
Azacycle
Organoheterocyclic compound
Alkanolamine
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

aromatic ketone (CHEBI:82561 )

Ontology

Not Available

Not Available

Not Available

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	1.36 g/l	ALOGPS
LogP	-0.22	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.22	ALOGPS
logP	-0.0012	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	13.51	ChemAxon
pKa (Strongest Basic)	3.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.86 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	58.35 m³·mol⁻¹	ChemAxon
Polarizability	22.56 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
DarkChem	[M+H]+	153.834	31661259
DarkChem	[M-H]-	148.458	31661259
DeepCCS	[M+H]+	145.986	30932474
DeepCCS	[M-H]-	143.078	30932474
DeepCCS	[M-2H]-	179.125	30932474
DeepCCS	[M+Na]+	154.664	30932474
AllCCS	[M+H]+	148.9	32859911
AllCCS	[M+H-H2O]+	145.1	32859911
AllCCS	[M+NH4]+	152.4	32859911
AllCCS	[M+Na]+	153.5	32859911
AllCCS	[M-H]-	150.8	32859911
AllCCS	[M+Na-2H]-	151.2	32859911
AllCCS	[M+HCOO]-	151.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-[(Hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-1-butanone	OCN(CCCC(=O)C1=CN=CC=C1)N=O	2494.4	Standard polar	33892256
4-[(Hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-1-butanone	OCN(CCCC(=O)C1=CN=CC=C1)N=O	2006.4	Standard non polar	33892256
4-[(Hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-1-butanone	OCN(CCCC(=O)C1=CN=CC=C1)N=O	2116.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-[(Hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-1-butanone,1TMS,isomer #1	C[Si](C)(C)OCN(CCCC(=O)C1=CC=CN=C1)N=O	2147.0	Semi standard non polar	33892256
4-[(Hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-1-butanone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCN(CCCC(=O)C1=CC=CN=C1)N=O	2373.2	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-[(Hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-1-butanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9800000000-c708d0406eb14c771ca2	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(Hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-1-butanone GC-MS (1 TMS) - 70eV, Positive	splash10-0a4i-4910000000-c83658f3677f3ff60492	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(Hydroxymethyl)nitrosoamino]-1-(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-[(Hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-1-butanone 10V, Positive-QTOF	splash10-05fv-1950000000-3662c66add9f187a739f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[(Hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-1-butanone 20V, Positive-QTOF	splash10-052e-1900000000-a35491bf7e336f4e57c9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[(Hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-1-butanone 40V, Positive-QTOF	splash10-0a4i-6900000000-b466fe394c11f25c7517	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[(Hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-1-butanone 10V, Negative-QTOF	splash10-006x-3970000000-15f9154d8aa7e7cb386d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[(Hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-1-butanone 20V, Negative-QTOF	splash10-0006-7940000000-e83d9b623d1be80c8bcf	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[(Hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-1-butanone 40V, Negative-QTOF	splash10-004l-9100000000-b58121bf56d005c8764f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[(Hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-1-butanone 10V, Negative-QTOF	splash10-00dl-0980000000-b375231662f1f0c2da5e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[(Hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-1-butanone 20V, Negative-QTOF	splash10-00dl-7900000000-ee05eb473bcbc0a83226	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[(Hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-1-butanone 40V, Negative-QTOF	splash10-00or-9400000000-78071e35c158ad7f474e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[(Hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-1-butanone 10V, Positive-QTOF	splash10-006t-0920000000-d9047c0477c093ffd77d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[(Hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-1-butanone 20V, Positive-QTOF	splash10-006t-1900000000-8e8d4f1a8693b44e494a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[(Hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-1-butanone 40V, Positive-QTOF	splash10-001i-7900000000-f3ce692934f804a02fe2	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 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

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

C19563

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53297437

PDB ID

Not Available

ChEBI ID

82561

Food Biomarker Ontology

Not Available

VMH ID

M00951

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-[(Hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-1-butanone (HMDB0062382)

MOL for HMDB0062382 (4-[(Hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-1-butanone)

3D MOL for HMDB0062382 (4-[(Hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-1-butanone)

3D SDF for HMDB0062382 (4-[(Hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-1-butanone)

3D-SDF for HMDB0062382 (4-[(Hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-1-butanone)

PDB for HMDB0062382 (4-[(Hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-1-butanone)

3D PDB for HMDB0062382 (4-[(Hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-1-butanone)

SMILES for HMDB0062382 (4-[(Hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-1-butanone)

INCHI for HMDB0062382 (4-[(Hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-1-butanone)

Structure for HMDB0062382 (4-[(Hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-1-butanone)

3D Structure for HMDB0062382 (4-[(Hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-1-butanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra