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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:33:40 UTC

Update Date

2021-09-26 22:52:06 UTC

HMDB ID

HMDB0244399

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-Tert-butyl-1-(2-sulfophenyl)methanimine oxide

Description

N-Tert-butyl-1-(2-sulfophenyl)methanimine oxide, also known as N-tert-butyl-(2-sulfophenyl)nitrone or sodium 2-sulfophenyl-N-tert-butyl nitrone, belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring. Based on a literature review very few articles have been published on N-Tert-butyl-1-(2-sulfophenyl)methanimine oxide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-tert-butyl-1-(2-sulfophenyl)methanimine oxide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Tert-butyl-1-(2-sulfophenyl)methanimine oxide 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

HMDB0245316
     RDKit          3D
N-Tert-Butyl-(2-sulfophenyl)nitrone
 32 32  0  0  0  0  0  0  0  0999 V2000
    3.2398   -0.3428   -1.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0841   -0.3592   -0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7581    0.2407    0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488   -1.8399   -0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9690    0.3811   -1.0692 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.3430    1.1806   -2.2063 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.2198    0.5508   -0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    0.1216    0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7630   -0.6856    1.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6783   -1.1121    2.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684   -0.7241    2.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3598    0.0784    1.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4418    0.4959    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9834    1.5291   -1.0333 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.8725    0.8386   -2.3584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4438    1.8437   -0.8390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1865    3.0143   -1.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    0.7334   -1.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8008   -0.8233   -2.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0942   -0.8490   -1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2557    0.1278    1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -0.1607    0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824    1.3374    0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1314   -2.2071    0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7734   -2.0852   -0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277   -2.3867   -1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432    1.2551   -1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2454   -1.0169    1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3654   -1.7493    3.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7316   -1.0195    2.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3965    0.4045    1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8085    3.2283   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 13  8  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  4 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 17 32  1  0
M  CHG  2   5   1   6  -1
M  END

  Mrv1652309102123332D          

 17 17  0  0  0  0            999 V2000
    1.4289    4.1250    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
    0.6039    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  3  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  4  0  0  0
  7  8  2  0  0  0  0
  8  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
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
  5 17  1  0  0  0  0
M  CHG  2   5   1  17  -1
M  END
> <DATABASE_ID>
HMDB0244399

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)[N+]([O-])=CC1=CC=CC=C1S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO4S/c1-11(2,3)12(13)8-9-6-4-5-7-10(9)17(14,15)16/h4-8H,1-3H3,(H,14,15,16)

> <INCHI_KEY>
UEDWDOQXHOTTRB-UHFFFAOYSA-N

> <FORMULA>
C11H15NO4S

> <MOLECULAR_WEIGHT>
257.3

> <EXACT_MASS>
257.072179141

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
25.543161860292415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-tert-butyl-1-(2-sulfophenyl)methanimine oxide

> <ALOGPS_LOGP>
-1.05

> <JCHEM_LOGP>
-1.2616884224717455

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.609736824295278

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.904652510802216

> <JCHEM_POLAR_SURFACE_AREA>
80.44

> <JCHEM_REFRACTIVITY>
67.48100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-tert-butyl-1-(2-sulfophenyl)methanimine oxide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245316
     RDKit          3D
N-Tert-Butyl-(2-sulfophenyl)nitrone
 32 32  0  0  0  0  0  0  0  0999 V2000
    3.2398   -0.3428   -1.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0841   -0.3592   -0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7581    0.2407    0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488   -1.8399   -0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9690    0.3811   -1.0692 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.3430    1.1806   -2.2063 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.2198    0.5508   -0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    0.1216    0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7630   -0.6856    1.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6783   -1.1121    2.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684   -0.7241    2.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3598    0.0784    1.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4418    0.4959    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9834    1.5291   -1.0333 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.8725    0.8386   -2.3584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4438    1.8437   -0.8390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1865    3.0143   -1.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    0.7334   -1.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8008   -0.8233   -2.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0942   -0.8490   -1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2557    0.1278    1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -0.1607    0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824    1.3374    0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1314   -2.2071    0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7734   -2.0852   -0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277   -2.3867   -1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432    1.2551   -1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2454   -1.0169    1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3654   -1.7493    3.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7316   -1.0195    2.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3965    0.4045    1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8085    3.2283   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 13  8  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  4 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 17 32  1  0
M  CHG  2   5   1   6  -1
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.127   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.207   6.160   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.667   4.620   0.000  0.00  0.00           N+1
HETATM    6  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  S   UNK     0      -1.334   2.310   0.000  0.00  0.00           S+0
HETATM   14  O   UNK     0      -2.667   3.080   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -0.564   3.644   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.104   0.976   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6   17                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17    5                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0244399
HETATM    1  C1  UNL     1      -2.789  -1.735  -0.722  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.430  -0.293  -0.434  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.598   0.492  -1.664  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.259   0.192   0.701  1.00  0.00           C  
HETATM    5  N1  UNL     1      -1.012  -0.355   0.069  1.00  0.00           N1+
HETATM    6  O1  UNL     1      -0.984  -1.127   1.171  1.00  0.00           O1-
HETATM    7  C5  UNL     1      -0.113   0.252  -0.525  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.272   0.544  -0.532  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.750   1.378  -1.572  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.053   1.752  -1.720  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.960   1.297  -0.810  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.520   0.487   0.208  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.182   0.096   0.369  1.00  0.00           C  
HETATM   14  S1  UNL     1       1.872  -0.924   1.726  1.00  0.00           S  
HETATM   15  O2  UNL     1       1.011  -0.331   2.785  1.00  0.00           O  
HETATM   16  O3  UNL     1       1.465  -2.276   1.256  1.00  0.00           O  
HETATM   17  O4  UNL     1       3.398  -1.174   2.518  1.00  0.00           O  
HETATM   18  H1  UNL     1      -2.697  -2.277   0.246  1.00  0.00           H  
HETATM   19  H2  UNL     1      -3.869  -1.771  -0.986  1.00  0.00           H  
HETATM   20  H3  UNL     1      -2.157  -2.192  -1.500  1.00  0.00           H  
HETATM   21  H4  UNL     1      -2.104   0.056  -2.553  1.00  0.00           H  
HETATM   22  H5  UNL     1      -3.705   0.412  -1.930  1.00  0.00           H  
HETATM   23  H6  UNL     1      -2.448   1.587  -1.583  1.00  0.00           H  
HETATM   24  H7  UNL     1      -3.631  -0.681   1.312  1.00  0.00           H  
HETATM   25  H8  UNL     1      -2.645   0.794   1.382  1.00  0.00           H  
HETATM   26  H9  UNL     1      -4.171   0.740   0.395  1.00  0.00           H  
HETATM   27  H10 UNL     1      -0.629   0.798  -1.445  1.00  0.00           H  
HETATM   28  H11 UNL     1       1.082   1.783  -2.342  1.00  0.00           H  
HETATM   29  H12 UNL     1       3.405   2.388  -2.517  1.00  0.00           H  
HETATM   30  H13 UNL     1       5.004   1.563  -0.881  1.00  0.00           H  
HETATM   31  H14 UNL     1       4.305   0.160   0.901  1.00  0.00           H  
HETATM   32  H15 UNL     1       3.963  -1.637   1.872  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    4    5
CONECT    3   21   22   23
CONECT    4   24   25   26
CONECT    5    6    7    7
CONECT    7    8   27
CONECT    8    9    9   13
CONECT    9   10   28
CONECT   10   11   11   29
CONECT   11   12   30
CONECT   12   13   13   31
CONECT   13   14
CONECT   14   15   15   16   16
CONECT   14   17
CONECT   17   32
END

HMDB0245316
     RDKit          3D
N-Tert-Butyl-(2-sulfophenyl)nitrone
 32 32  0  0  0  0  0  0  0  0999 V2000
    3.2398   -0.3428   -1.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0841   -0.3592   -0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7581    0.2407    0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488   -1.8399   -0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9690    0.3811   -1.0692 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.3430    1.1806   -2.2063 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.2198    0.5508   -0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    0.1216    0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7630   -0.6856    1.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6783   -1.1121    2.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684   -0.7241    2.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3598    0.0784    1.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4418    0.4959    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9834    1.5291   -1.0333 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.8725    0.8386   -2.3584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4438    1.8437   -0.8390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1865    3.0143   -1.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    0.7334   -1.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8008   -0.8233   -2.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0942   -0.8490   -1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2557    0.1278    1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -0.1607    0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824    1.3374    0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1314   -2.2071    0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7734   -2.0852   -0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277   -2.3867   -1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432    1.2551   -1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2454   -1.0169    1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3654   -1.7493    3.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7316   -1.0195    2.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3965    0.4045    1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8085    3.2283   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 13  8  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  4 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 17 32  1  0
M  CHG  2   5   1   6  -1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N-Tert-butyl-1-(2-sulphophenyl)methanimine oxide	Generator
N-Tert-butyl-(2-sulfophenyl)nitrone	HMDB
N-Tert-butyl-alpha-(2-sulfophenyl)nitrone	HMDB
Sodium 2-sulfophenyl-N-tert-butyl nitrone	HMDB
2-SPBN	HMDB
2-Sulfoxy phenyl-N-tert-butylnitrone sodium salt	HMDB

Chemical Formula

C₁₁H₁₅NO₄S

Average Molecular Weight

257.3

Monoisotopic Molecular Weight

257.072179141

IUPAC Name

N-tert-butyl-1-(2-sulfophenyl)methanimine oxide

Traditional Name

N-tert-butyl-1-(2-sulfophenyl)methanimine oxide

CAS Registry Number

Not Available

SMILES

CC(C)(C)[N+]([O-])=CC1=CC=CC=C1S(O)(=O)=O

InChI Identifier

InChI=1S/C11H15NO4S/c1-11(2,3)12(13)8-9-6-4-5-7-10(9)17(14,15)16/h4-8H,1-3H3,(H,14,15,16)

InChI Key

UEDWDOQXHOTTRB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonic acids and derivatives

Direct Parent

Benzenesulfonic acids and derivatives

Alternative Parents

Substituents

Benzenesulfonate
Arylsulfonic acid or derivatives
Benzenesulfonyl group
1-sulfo,2-unsubstituted aromatic compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Nitrone
Shiff base
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Allyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organosulfur compound
Organonitrogen compound
Organic zwitterion
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	-1	ALOGPS
logP	-1.3	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.44 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	67.48 m³·mol⁻¹	ChemAxon
Polarizability	25.54 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
DeepCCS	[M+H]+	140.931	30932474
DeepCCS	[M-H]-	138.563	30932474
DeepCCS	[M-2H]-	171.451	30932474
DeepCCS	[M+Na]+	147.016	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Tert-butyl-1-(2-sulfophenyl)methanimine oxide	CC(C)(C)[N+]([O-])=CC1=CC=CC=C1S(O)(=O)=O	1788.9	Standard non polar	33892256
N-Tert-butyl-1-(2-sulfophenyl)methanimine oxide	CC(C)(C)[N+]([O-])=CC1=CC=CC=C1S(O)(=O)=O	1788.9	Standard non polar	33892256
N-Tert-butyl-1-(2-sulfophenyl)methanimine oxide	CC(C)(C)[N+]([O-])=CC1=CC=CC=C1S(O)(=O)=O	1986.0	Semi standard non polar	33892256
N-Tert-butyl-1-(2-sulfophenyl)methanimine oxide	CC(C)(C)[N+]([O-])=CC1=CC=CC=C1S(O)(=O)=O	1986.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Tert-butyl-1-(2-sulfophenyl)methanimine oxide,1TMS,isomer #1	CC(C)(C)[N+]([O-])=CC1=CC=CC=C1S(=O)(=O)O[Si](C)(C)C	1963.1	Semi standard non polar	33892256
N-Tert-butyl-1-(2-sulfophenyl)methanimine oxide,1TMS,isomer #1	CC(C)(C)[N+]([O-])=CC1=CC=CC=C1S(=O)(=O)O[Si](C)(C)C	2052.8	Standard non polar	33892256
N-Tert-butyl-1-(2-sulfophenyl)methanimine oxide,1TMS,isomer #1	CC(C)(C)[N+]([O-])=CC1=CC=CC=C1S(=O)(=O)O[Si](C)(C)C	2604.0	Standard polar	33892256
N-Tert-butyl-1-(2-sulfophenyl)methanimine oxide,1TBDMS,isomer #1	CC(C)(C)[N+]([O-])=CC1=CC=CC=C1S(=O)(=O)O[Si](C)(C)C(C)(C)C	2211.5	Semi standard non polar	33892256
N-Tert-butyl-1-(2-sulfophenyl)methanimine oxide,1TBDMS,isomer #1	CC(C)(C)[N+]([O-])=CC1=CC=CC=C1S(=O)(=O)O[Si](C)(C)C(C)(C)C	2293.9	Standard non polar	33892256
N-Tert-butyl-1-(2-sulfophenyl)methanimine oxide,1TBDMS,isomer #1	CC(C)(C)[N+]([O-])=CC1=CC=CC=C1S(=O)(=O)O[Si](C)(C)C(C)(C)C	2643.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Tert-butyl-1-(2-sulfophenyl)methanimine oxide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-9620000000-f4785cfc7ca7865e18c2	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Tert-butyl-1-(2-sulfophenyl)methanimine oxide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Tert-butyl-1-(2-sulfophenyl)methanimine oxide 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	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

2058171

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2777901

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-Tert-butyl-1-(2-sulfophenyl)methanimine oxide (HMDB0244399)

MOL for HMDB0244399 (N-Tert-butyl-1-(2-sulfophenyl)methanimine oxide)

3D MOL for HMDB0244399 (N-Tert-butyl-1-(2-sulfophenyl)methanimine oxide)

3D SDF for HMDB0244399 (N-Tert-butyl-1-(2-sulfophenyl)methanimine oxide)

3D-SDF for HMDB0244399 (N-Tert-butyl-1-(2-sulfophenyl)methanimine oxide)

PDB for HMDB0244399 (N-Tert-butyl-1-(2-sulfophenyl)methanimine oxide)

3D PDB for HMDB0244399 (N-Tert-butyl-1-(2-sulfophenyl)methanimine oxide)

SMILES for HMDB0244399 (N-Tert-butyl-1-(2-sulfophenyl)methanimine oxide)

INCHI for HMDB0244399 (N-Tert-butyl-1-(2-sulfophenyl)methanimine oxide)

Structure for HMDB0244399 (N-Tert-butyl-1-(2-sulfophenyl)methanimine oxide)

3D Structure for HMDB0244399 (N-Tert-butyl-1-(2-sulfophenyl)methanimine oxide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra