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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:05:46 UTC

Update Date

2021-09-26 22:56:32 UTC

HMDB ID

HMDB0247080

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6-Hydroxymethylsulfadimidine

Description

6-Hydroxymethylsulfadimidine belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring. Based on a literature review very few articles have been published on 6-Hydroxymethylsulfadimidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-hydroxymethylsulfadimidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-Hydroxymethylsulfadimidine 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

HMDB0247080
     RDKit          3D
6-Hydroxymethylsulfadimidine
 34 35  0  0  0  0  0  0  0  0999 V2000
   -3.9723   -2.6685    0.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0057   -1.6319    0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0140   -0.3709    1.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1017    0.5531    0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1128    1.9095    1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9760    2.7268    0.3853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2257    0.1708   -0.4037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2153   -1.0662   -0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2952   -1.4500   -1.9310 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8745   -0.3647   -2.5655 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.6676   -1.0662   -3.6080 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2119    0.8307   -3.1911 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9607    0.1535   -1.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -0.6152   -0.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9697   -0.2616    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7411    0.8966    0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6649    1.2581    1.7756 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6282    1.6860    0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7611    1.2875   -0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1177   -1.9405   -0.4463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6096   -2.9299    0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5971   -2.2738    1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224   -3.5470    1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7459   -0.1429    1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638    1.8728    2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1159    2.3583    1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6433    2.1182   -0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265   -2.4217   -2.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996   -1.5324   -1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410   -0.8603    0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1849    0.5327    2.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8103    2.2785    1.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4532    2.5929    1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9139    1.9179   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
  8 20  2  0
 20  2  1  0
 19 13  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  9 28  1  0
 14 29  1  0
 15 30  1  0
 17 31  1  0
 17 32  1  0
 18 33  1  0
 19 34  1  0
M  END

  Mrv1652309112102062D          

 20 21  0  0  0  0            999 V2000
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   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   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   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   -2.0625    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   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247080

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(CO)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N4O3S/c1-8-6-10(7-17)15-12(14-8)16-20(18,19)11-4-2-9(13)3-5-11/h2-6,17H,7,13H2,1H3,(H,14,15,16)

> <INCHI_KEY>
GSRTYDUUOGUWHO-UHFFFAOYSA-N

> <FORMULA>
C12H14N4O3S

> <MOLECULAR_WEIGHT>
294.33

> <EXACT_MASS>
294.078661501

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
29.055772300649885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]benzene-1-sulfonamide

> <ALOGPS_LOGP>
0.32

> <JCHEM_LOGP>
-0.16724690000000011

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.104393234213553

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.983025482060249

> <JCHEM_PKA_STRONGEST_BASIC>
1.9804786850568483

> <JCHEM_POLAR_SURFACE_AREA>
118.2

> <JCHEM_REFRACTIVITY>
75.0861

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-N-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247080
     RDKit          3D
6-Hydroxymethylsulfadimidine
 34 35  0  0  0  0  0  0  0  0999 V2000
   -3.9723   -2.6685    0.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0057   -1.6319    0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0140   -0.3709    1.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1017    0.5531    0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1128    1.9095    1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9760    2.7268    0.3853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2257    0.1708   -0.4037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2153   -1.0662   -0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2952   -1.4500   -1.9310 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8745   -0.3647   -2.5655 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.6676   -1.0662   -3.6080 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2119    0.8307   -3.1911 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9607    0.1535   -1.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -0.6152   -0.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9697   -0.2616    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7411    0.8966    0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6649    1.2581    1.7756 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6282    1.6860    0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7611    1.2875   -0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1177   -1.9405   -0.4463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6096   -2.9299    0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5971   -2.2738    1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224   -3.5470    1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7459   -0.1429    1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638    1.8728    2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1159    2.3583    1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6433    2.1182   -0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265   -2.4217   -2.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996   -1.5324   -1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410   -0.8603    0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1849    0.5327    2.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8103    2.2785    1.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4532    2.5929    1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9139    1.9179   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
  8 20  2  0
 20  2  1  0
 19 13  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  9 28  1  0
 14 29  1  0
 15 30  1  0
 17 31  1  0
 17 32  1  0
 18 33  1  0
 19 34  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       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       4.001  -6.930   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       1.334  -6.930   0.000  0.00  0.00           N+0
HETATM    9  S   UNK     0       0.000  -6.160   0.000  0.00  0.00           S+0
HETATM   10  O   UNK     0      -0.770  -7.494   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.770  -4.826   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.002  -6.160   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   19                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   15                                                            
CONECT   19    4   20                                                       
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0247080
HETATM    1  C1  UNL     1      -3.972  -2.669   0.971  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.006  -1.632   0.502  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.014  -0.371   1.028  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.102   0.553   0.564  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.113   1.909   1.132  1.00  0.00           C  
HETATM    6  O1  UNL     1      -2.976   2.727   0.385  1.00  0.00           O  
HETATM    7  N1  UNL     1      -1.226   0.171  -0.404  1.00  0.00           N  
HETATM    8  C6  UNL     1      -1.215  -1.066  -0.922  1.00  0.00           C  
HETATM    9  N2  UNL     1      -0.295  -1.450  -1.931  1.00  0.00           N  
HETATM   10  S1  UNL     1       0.874  -0.365  -2.565  1.00  0.00           S  
HETATM   11  O2  UNL     1       1.668  -1.066  -3.608  1.00  0.00           O  
HETATM   12  O3  UNL     1       0.212   0.831  -3.191  1.00  0.00           O  
HETATM   13  C7  UNL     1       1.961   0.153  -1.273  1.00  0.00           C  
HETATM   14  C8  UNL     1       3.078  -0.615  -0.978  1.00  0.00           C  
HETATM   15  C9  UNL     1       3.970  -0.262   0.019  1.00  0.00           C  
HETATM   16  C10 UNL     1       3.741   0.897   0.747  1.00  0.00           C  
HETATM   17  N3  UNL     1       4.665   1.258   1.776  1.00  0.00           N  
HETATM   18  C11 UNL     1       2.628   1.686   0.471  1.00  0.00           C  
HETATM   19  C12 UNL     1       1.761   1.288  -0.541  1.00  0.00           C  
HETATM   20  N4  UNL     1      -2.118  -1.941  -0.446  1.00  0.00           N  
HETATM   21  H1  UNL     1      -4.610  -2.930   0.101  1.00  0.00           H  
HETATM   22  H2  UNL     1      -4.597  -2.274   1.793  1.00  0.00           H  
HETATM   23  H3  UNL     1      -3.422  -3.547   1.362  1.00  0.00           H  
HETATM   24  H4  UNL     1      -3.746  -0.143   1.799  1.00  0.00           H  
HETATM   25  H5  UNL     1      -2.564   1.873   2.162  1.00  0.00           H  
HETATM   26  H6  UNL     1      -1.116   2.358   1.254  1.00  0.00           H  
HETATM   27  H7  UNL     1      -3.643   2.118  -0.054  1.00  0.00           H  
HETATM   28  H8  UNL     1      -0.326  -2.422  -2.303  1.00  0.00           H  
HETATM   29  H9  UNL     1       3.300  -1.532  -1.522  1.00  0.00           H  
HETATM   30  H10 UNL     1       4.841  -0.860   0.249  1.00  0.00           H  
HETATM   31  H11 UNL     1       5.185   0.533   2.304  1.00  0.00           H  
HETATM   32  H12 UNL     1       4.810   2.278   1.990  1.00  0.00           H  
HETATM   33  H13 UNL     1       2.453   2.593   1.045  1.00  0.00           H  
HETATM   34  H14 UNL     1       0.914   1.918  -0.732  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    3   20
CONECT    3    4   24
CONECT    4    5    7    7
CONECT    5    6   25   26
CONECT    6   27
CONECT    7    8
CONECT    8    9   20   20
CONECT    9   10   28
CONECT   10   11   11   12   12
CONECT   10   13
CONECT   13   14   14   19
CONECT   14   15   29
CONECT   15   16   16   30
CONECT   16   17   18
CONECT   17   31   32
CONECT   18   19   19   33
CONECT   19   34
END

HMDB0247080
     RDKit          3D
6-Hydroxymethylsulfadimidine
 34 35  0  0  0  0  0  0  0  0999 V2000
   -3.9723   -2.6685    0.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0057   -1.6319    0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0140   -0.3709    1.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1017    0.5531    0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1128    1.9095    1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9760    2.7268    0.3853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2257    0.1708   -0.4037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2153   -1.0662   -0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2952   -1.4500   -1.9310 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8745   -0.3647   -2.5655 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.6676   -1.0662   -3.6080 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2119    0.8307   -3.1911 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9607    0.1535   -1.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -0.6152   -0.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9697   -0.2616    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7411    0.8966    0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6649    1.2581    1.7756 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6282    1.6860    0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7611    1.2875   -0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1177   -1.9405   -0.4463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6096   -2.9299    0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5971   -2.2738    1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224   -3.5470    1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7459   -0.1429    1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638    1.8728    2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1159    2.3583    1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6433    2.1182   -0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265   -2.4217   -2.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996   -1.5324   -1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410   -0.8603    0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1849    0.5327    2.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8103    2.2785    1.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4532    2.5929    1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9139    1.9179   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
  8 20  2  0
 20  2  1  0
 19 13  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  9 28  1  0
 14 29  1  0
 15 30  1  0
 17 31  1  0
 17 32  1  0
 18 33  1  0
 19 34  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-Hydroxymethylsulphadimidine	Generator
4-Hydroxymethylsulfamethazine	HMDB
6-Hydroxymethyl-4-methylpyrimidine	HMDB

Chemical Formula

C₁₂H₁₄N₄O₃S

Average Molecular Weight

294.33

Monoisotopic Molecular Weight

294.078661501

IUPAC Name

4-amino-N-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]benzene-1-sulfonamide

Traditional Name

4-amino-N-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]benzenesulfonamide

CAS Registry Number

Not Available

SMILES

CC1=CC(CO)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1

InChI Identifier

InChI=1S/C12H14N4O3S/c1-8-6-10(7-17)15-12(14-8)16-20(18,19)11-4-2-9(13)3-5-11/h2-6,17H,7,13H2,1H3,(H,14,15,16)

InChI Key

GSRTYDUUOGUWHO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Aminobenzenesulfonamides

Alternative Parents

Substituents

Aminobenzenesulfonamide
Benzenesulfonyl group
Aniline or substituted anilines
Pyrimidine
Organosulfonic acid amide
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Heteroaromatic compound
Organoheterocyclic compound
Azacycle
Aromatic alcohol
Organic nitrogen compound
Organopnictogen compound
Amine
Alcohol
Organic oxygen compound
Primary amine
Primary alcohol
Organosulfur compound
Organooxygen compound
Organic oxide
Organonitrogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	0.32	ALOGPS
logP	-0.17	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	6.98	ChemAxon
pKa (Strongest Basic)	1.98	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	118.2 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	75.09 m³·mol⁻¹	ChemAxon
Polarizability	29.06 Å³	ChemAxon
Number of Rings	2	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]+	172.543	30932474
DeepCCS	[M-H]-	170.185	30932474
DeepCCS	[M-2H]-	203.071	30932474
DeepCCS	[M+Na]+	178.636	30932474
AllCCS	[M+H]+	168.9	32859911
AllCCS	[M+H-H2O]+	165.7	32859911
AllCCS	[M+NH4]+	171.8	32859911
AllCCS	[M+Na]+	172.7	32859911
AllCCS	[M-H]-	161.8	32859911
AllCCS	[M+Na-2H]-	161.8	32859911
AllCCS	[M+HCOO]-	161.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Hydroxymethylsulfadimidine	CC1=CC(CO)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1	4592.3	Standard polar	33892256
6-Hydroxymethylsulfadimidine	CC1=CC(CO)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1	2875.2	Standard non polar	33892256
6-Hydroxymethylsulfadimidine	CC1=CC(CO)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1	2850.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Hydroxymethylsulfadimidine,2TMS,isomer #1	CC1=CC(CO[Si](C)(C)C)=NC(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=N1	3092.8	Semi standard non polar	33892256
6-Hydroxymethylsulfadimidine,2TMS,isomer #1	CC1=CC(CO[Si](C)(C)C)=NC(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=N1	2778.7	Standard non polar	33892256
6-Hydroxymethylsulfadimidine,2TMS,isomer #1	CC1=CC(CO[Si](C)(C)C)=NC(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=N1	3865.2	Standard polar	33892256
6-Hydroxymethylsulfadimidine,2TMS,isomer #2	CC1=CC(CO[Si](C)(C)C)=NC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=N1	2743.2	Semi standard non polar	33892256
6-Hydroxymethylsulfadimidine,2TMS,isomer #2	CC1=CC(CO[Si](C)(C)C)=NC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=N1	2789.5	Standard non polar	33892256
6-Hydroxymethylsulfadimidine,2TMS,isomer #2	CC1=CC(CO[Si](C)(C)C)=NC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=N1	4078.3	Standard polar	33892256
6-Hydroxymethylsulfadimidine,2TMS,isomer #3	CC1=CC(CO)=NC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=N1	2932.4	Semi standard non polar	33892256
6-Hydroxymethylsulfadimidine,2TMS,isomer #3	CC1=CC(CO)=NC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=N1	2832.1	Standard non polar	33892256
6-Hydroxymethylsulfadimidine,2TMS,isomer #3	CC1=CC(CO)=NC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=N1	3900.5	Standard polar	33892256
6-Hydroxymethylsulfadimidine,2TMS,isomer #4	CC1=CC(CO)=NC(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=N1	2934.1	Semi standard non polar	33892256
6-Hydroxymethylsulfadimidine,2TMS,isomer #4	CC1=CC(CO)=NC(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=N1	2818.6	Standard non polar	33892256
6-Hydroxymethylsulfadimidine,2TMS,isomer #4	CC1=CC(CO)=NC(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=N1	4003.7	Standard polar	33892256
6-Hydroxymethylsulfadimidine,3TMS,isomer #1	CC1=CC(CO[Si](C)(C)C)=NC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=N1	2866.3	Semi standard non polar	33892256
6-Hydroxymethylsulfadimidine,3TMS,isomer #1	CC1=CC(CO[Si](C)(C)C)=NC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=N1	2886.5	Standard non polar	33892256
6-Hydroxymethylsulfadimidine,3TMS,isomer #1	CC1=CC(CO[Si](C)(C)C)=NC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=N1	3589.7	Standard polar	33892256
6-Hydroxymethylsulfadimidine,3TMS,isomer #2	CC1=CC(CO[Si](C)(C)C)=NC(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=N1	2863.6	Semi standard non polar	33892256
6-Hydroxymethylsulfadimidine,3TMS,isomer #2	CC1=CC(CO[Si](C)(C)C)=NC(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=N1	2848.6	Standard non polar	33892256
6-Hydroxymethylsulfadimidine,3TMS,isomer #2	CC1=CC(CO[Si](C)(C)C)=NC(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=N1	3620.1	Standard polar	33892256
6-Hydroxymethylsulfadimidine,3TMS,isomer #3	CC1=CC(CO)=NC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=N1	2780.6	Semi standard non polar	33892256
6-Hydroxymethylsulfadimidine,3TMS,isomer #3	CC1=CC(CO)=NC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=N1	2963.5	Standard non polar	33892256
6-Hydroxymethylsulfadimidine,3TMS,isomer #3	CC1=CC(CO)=NC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=N1	3679.5	Standard polar	33892256
6-Hydroxymethylsulfadimidine,4TMS,isomer #1	CC1=CC(CO[Si](C)(C)C)=NC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=N1	2782.6	Semi standard non polar	33892256
6-Hydroxymethylsulfadimidine,4TMS,isomer #1	CC1=CC(CO[Si](C)(C)C)=NC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=N1	3013.8	Standard non polar	33892256
6-Hydroxymethylsulfadimidine,4TMS,isomer #1	CC1=CC(CO[Si](C)(C)C)=NC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=N1	3428.3	Standard polar	33892256
6-Hydroxymethylsulfadimidine,2TBDMS,isomer #1	CC1=CC(CO[Si](C)(C)C(C)(C)C)=NC(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=N1	3549.9	Semi standard non polar	33892256
6-Hydroxymethylsulfadimidine,2TBDMS,isomer #1	CC1=CC(CO[Si](C)(C)C(C)(C)C)=NC(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=N1	3223.3	Standard non polar	33892256
6-Hydroxymethylsulfadimidine,2TBDMS,isomer #1	CC1=CC(CO[Si](C)(C)C(C)(C)C)=NC(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=N1	3922.9	Standard polar	33892256
6-Hydroxymethylsulfadimidine,2TBDMS,isomer #2	CC1=CC(CO[Si](C)(C)C(C)(C)C)=NC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=N1	3215.7	Semi standard non polar	33892256
6-Hydroxymethylsulfadimidine,2TBDMS,isomer #2	CC1=CC(CO[Si](C)(C)C(C)(C)C)=NC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=N1	3246.2	Standard non polar	33892256
6-Hydroxymethylsulfadimidine,2TBDMS,isomer #2	CC1=CC(CO[Si](C)(C)C(C)(C)C)=NC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=N1	4067.2	Standard polar	33892256
6-Hydroxymethylsulfadimidine,2TBDMS,isomer #3	CC1=CC(CO)=NC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=N1	3388.8	Semi standard non polar	33892256
6-Hydroxymethylsulfadimidine,2TBDMS,isomer #3	CC1=CC(CO)=NC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=N1	3290.2	Standard non polar	33892256
6-Hydroxymethylsulfadimidine,2TBDMS,isomer #3	CC1=CC(CO)=NC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=N1	3903.5	Standard polar	33892256
6-Hydroxymethylsulfadimidine,2TBDMS,isomer #4	CC1=CC(CO)=NC(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=N1	3435.9	Semi standard non polar	33892256
6-Hydroxymethylsulfadimidine,2TBDMS,isomer #4	CC1=CC(CO)=NC(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=N1	3249.7	Standard non polar	33892256
6-Hydroxymethylsulfadimidine,2TBDMS,isomer #4	CC1=CC(CO)=NC(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=N1	3958.3	Standard polar	33892256
6-Hydroxymethylsulfadimidine,3TBDMS,isomer #1	CC1=CC(CO[Si](C)(C)C(C)(C)C)=NC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=N1	3525.2	Semi standard non polar	33892256
6-Hydroxymethylsulfadimidine,3TBDMS,isomer #1	CC1=CC(CO[Si](C)(C)C(C)(C)C)=NC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=N1	3571.5	Standard non polar	33892256
6-Hydroxymethylsulfadimidine,3TBDMS,isomer #1	CC1=CC(CO[Si](C)(C)C(C)(C)C)=NC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=N1	3757.3	Standard polar	33892256
6-Hydroxymethylsulfadimidine,3TBDMS,isomer #2	CC1=CC(CO[Si](C)(C)C(C)(C)C)=NC(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=N1	3561.3	Semi standard non polar	33892256
6-Hydroxymethylsulfadimidine,3TBDMS,isomer #2	CC1=CC(CO[Si](C)(C)C(C)(C)C)=NC(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=N1	3490.1	Standard non polar	33892256
6-Hydroxymethylsulfadimidine,3TBDMS,isomer #2	CC1=CC(CO[Si](C)(C)C(C)(C)C)=NC(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=N1	3765.4	Standard polar	33892256
6-Hydroxymethylsulfadimidine,3TBDMS,isomer #3	CC1=CC(CO)=NC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=N1	3467.2	Semi standard non polar	33892256
6-Hydroxymethylsulfadimidine,3TBDMS,isomer #3	CC1=CC(CO)=NC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=N1	3644.0	Standard non polar	33892256
6-Hydroxymethylsulfadimidine,3TBDMS,isomer #3	CC1=CC(CO)=NC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=N1	3763.0	Standard polar	33892256
6-Hydroxymethylsulfadimidine,4TBDMS,isomer #1	CC1=CC(CO[Si](C)(C)C(C)(C)C)=NC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=N1	3647.7	Semi standard non polar	33892256
6-Hydroxymethylsulfadimidine,4TBDMS,isomer #1	CC1=CC(CO[Si](C)(C)C(C)(C)C)=NC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=N1	3913.6	Standard non polar	33892256
6-Hydroxymethylsulfadimidine,4TBDMS,isomer #1	CC1=CC(CO[Si](C)(C)C(C)(C)C)=NC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=N1	3642.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxymethylsulfadimidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a70-4970000000-7f53dd48ed0b602f171c	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxymethylsulfadimidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxymethylsulfadimidine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxymethylsulfadimidine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxymethylsulfadimidine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxymethylsulfadimidine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxymethylsulfadimidine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxymethylsulfadimidine GC-MS (TBDMS_1_3) - 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 - 6-Hydroxymethylsulfadimidine 10V, Positive-QTOF	splash10-0002-0090000000-9fb613323ed98bde7925	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxymethylsulfadimidine 20V, Positive-QTOF	splash10-0a4i-0920000000-c644d9fcdc74aa7ea137	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxymethylsulfadimidine 40V, Positive-QTOF	splash10-00kf-9700000000-603cb8cafb4984f94935	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxymethylsulfadimidine 10V, Negative-QTOF	splash10-0006-0090000000-56a791277dd66e23a81b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxymethylsulfadimidine 20V, Negative-QTOF	splash10-0a4l-1940000000-3e5b60960c42548bfecb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxymethylsulfadimidine 40V, Negative-QTOF	splash10-052f-7910000000-7da68cee14298830a407	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)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

142794

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162643

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 6-Hydroxymethylsulfadimidine (HMDB0247080)

MOL for HMDB0247080 (6-Hydroxymethylsulfadimidine)

3D MOL for HMDB0247080 (6-Hydroxymethylsulfadimidine)

3D SDF for HMDB0247080 (6-Hydroxymethylsulfadimidine)

3D-SDF for HMDB0247080 (6-Hydroxymethylsulfadimidine)

PDB for HMDB0247080 (6-Hydroxymethylsulfadimidine)

3D PDB for HMDB0247080 (6-Hydroxymethylsulfadimidine)

SMILES for HMDB0247080 (6-Hydroxymethylsulfadimidine)

INCHI for HMDB0247080 (6-Hydroxymethylsulfadimidine)

Structure for HMDB0247080 (6-Hydroxymethylsulfadimidine)

3D Structure for HMDB0247080 (6-Hydroxymethylsulfadimidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra