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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:53:11 UTC

Update Date

2021-09-26 23:09:56 UTC

HMDB ID

HMDB0255282

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N(4)-Acetylsulfadimethoxine

Description

N(4)-acetylsulfadimethoxine, also known as N(4)-acsdm, belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. N(4)-acetylsulfadimethoxine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on N(4)-acetylsulfadimethoxine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N(4)-acetylsulfadimethoxine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N(4)-Acetylsulfadimethoxine 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

HMDB0255282
     RDKit          3D
N(4)-Acetylsulfadimethoxine
 40 41  0  0  0  0  0  0  0  0999 V2000
   -4.5813   -3.8859    1.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4602   -3.1110    0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6966   -1.9472    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6011   -1.2187   -0.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8325   -0.0465   -0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7524    0.6690   -2.1354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0032    1.8508   -2.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2235    0.3181    0.1930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3121   -0.3862    1.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6765   -0.0141    2.5429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276    1.3870    2.6467 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.5984    2.5869    2.3015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2813    1.5600    4.0918 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572    1.3406    1.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8156    0.7099    2.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9370    0.6542    1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9590    1.2203   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1199    1.1603   -0.8765 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    0.0817   -0.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0048    0.1278   -1.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5106   -1.0976   -0.3172 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058    1.8482   -0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6836    1.9048    0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0669   -1.5248    1.2684 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5566   -3.1937    2.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5297   -4.4655    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7260   -4.5909    1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0857   -1.5142   -1.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3363    2.4478   -3.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9147    1.6699   -2.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2381    2.4895   -1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8187   -0.6418    3.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057    0.2567    3.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8426    0.1570    1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4292   -0.8824   -2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.8392   -1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6906    0.5454   -2.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5904   -2.0013   -0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8266    2.2924   -1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1978    2.4046   -0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 17 22  1  0
 22 23  2  0
  9 24  2  0
 24  3  1  0
 23 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  7 29  1  0
  7 30  1  0
  7 31  1  0
 10 32  1  0
 15 33  1  0
 16 34  1  0
 20 35  1  0
 20 36  1  0
 20 37  1  0
 21 38  1  0
 22 39  1  0
 23 40  1  0
M  END

  Mrv1652306031607192D          

 24 25  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    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
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    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
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  1  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  8  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  4  0  0  0
 16 12  1  0  0  0  0
 16 14  2  0  0  0  0
 17 13  2  0  0  0  0
 17 14  1  0  0  0  0
 18 14  1  0  0  0  0
 19  9  1  0  0  0  0
 22  2  1  0  0  0  0
 22 12  1  0  0  0  0
 23  3  1  0  0  0  0
 23 13  1  0  0  0  0
 24 11  1  0  0  0  0
 24 18  1  0  0  0  0
 24 20  2  0  0  0  0
 24 21  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255282

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(OC)=NC(NS(=O)(=O)C2=CC=C(C=C2)N=C(C)O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-14-16-12(22-2)8-13(17-14)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18)

> <INCHI_KEY>
DQWIIKBKAIPUPY-UHFFFAOYSA-N

> <FORMULA>
C14H16N4O5S

> <MOLECULAR_WEIGHT>
352.37

> <EXACT_MASS>
352.084140805

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
33.18513724261895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{4-[(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]phenyl}ethanimidic acid

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
2.054926328333333

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.878557205939188

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.5960845384316995

> <JCHEM_PKA_STRONGEST_BASIC>
0.5558955893805576

> <JCHEM_POLAR_SURFACE_AREA>
123.0

> <JCHEM_REFRACTIVITY>
88.67199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{4-[(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]phenyl}ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255282
     RDKit          3D
N(4)-Acetylsulfadimethoxine
 40 41  0  0  0  0  0  0  0  0999 V2000
   -4.5813   -3.8859    1.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4602   -3.1110    0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6966   -1.9472    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6011   -1.2187   -0.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8325   -0.0465   -0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7524    0.6690   -2.1354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0032    1.8508   -2.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2235    0.3181    0.1930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3121   -0.3862    1.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6765   -0.0141    2.5429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276    1.3870    2.6467 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.5984    2.5869    2.3015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2813    1.5600    4.0918 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572    1.3406    1.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8156    0.7099    2.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9370    0.6542    1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9590    1.2203   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1199    1.1603   -0.8765 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    0.0817   -0.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0048    0.1278   -1.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5106   -1.0976   -0.3172 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058    1.8482   -0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6836    1.9048    0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0669   -1.5248    1.2684 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5566   -3.1937    2.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5297   -4.4655    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7260   -4.5909    1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0857   -1.5142   -1.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3363    2.4478   -3.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9147    1.6699   -2.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2381    2.4895   -1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8187   -0.6418    3.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057    0.2567    3.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8426    0.1570    1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4292   -0.8824   -2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.8392   -1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6906    0.5454   -2.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5904   -2.0013   -0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8266    2.2924   -1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1978    2.4046   -0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 17 22  1  0
 22 23  2  0
  9 24  2  0
 24  3  1  0
 23 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  7 29  1  0
  7 30  1  0
  7 31  1  0
 10 32  1  0
 15 33  1  0
 16 34  1  0
 20 35  1  0
 20 36  1  0
 20 37  1  0
 21 38  1  0
 22 39  1  0
 23 40  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  16.940   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  10.010   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  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  14.630   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  12.320   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       4.001   3.850   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       5.335  13.860   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       6.668  11.550   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       4.001  11.550   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.541  10.010   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.461  10.010   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.668  16.170   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.336  11.550   0.000  0.00  0.00           O+0
HETATM   24  S   UNK     0       4.001  10.010   0.000  0.00  0.00           S+0
CONECT    1    9                                                            
CONECT    2   22                                                            
CONECT    3   23                                                            
CONECT    4    6   10                                                       
CONECT    5    7   10                                                       
CONECT    6    4   11                                                       
CONECT    7    5   11                                                       
CONECT    8   12   13                                                       
CONECT    9    1   15   19                                                  
CONECT   10    4    5   15                                                  
CONECT   11    6    7   24                                                  
CONECT   12    8   16   22                                                  
CONECT   13    8   17   23                                                  
CONECT   14   16   17   18                                                  
CONECT   15    9   10                                                       
CONECT   16   12   14                                                       
CONECT   17   13   14                                                       
CONECT   18   14   24                                                       
CONECT   19    9                                                            
CONECT   20   24                                                            
CONECT   21   24                                                            
CONECT   22    2   12                                                       
CONECT   23    3   13                                                       
CONECT   24   11   18   20   21                                             
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0255282
HETATM    1  C1  UNL     1      -4.581  -3.886   1.307  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.460  -3.111   0.135  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.697  -1.947   0.169  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.601  -1.219  -0.990  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.833  -0.047  -0.958  1.00  0.00           C  
HETATM    6  O2  UNL     1      -2.752   0.669  -2.135  1.00  0.00           O  
HETATM    7  C5  UNL     1      -2.003   1.851  -2.177  1.00  0.00           C  
HETATM    8  N1  UNL     1      -2.224   0.318   0.193  1.00  0.00           N  
HETATM    9  C6  UNL     1      -2.312  -0.386   1.325  1.00  0.00           C  
HETATM   10  N2  UNL     1      -1.677  -0.014   2.543  1.00  0.00           N  
HETATM   11  S1  UNL     1      -0.728   1.387   2.647  1.00  0.00           S  
HETATM   12  O3  UNL     1      -1.598   2.587   2.302  1.00  0.00           O  
HETATM   13  O4  UNL     1      -0.281   1.560   4.092  1.00  0.00           O  
HETATM   14  C7  UNL     1       0.657   1.341   1.581  1.00  0.00           C  
HETATM   15  C8  UNL     1       1.816   0.710   2.009  1.00  0.00           C  
HETATM   16  C9  UNL     1       2.937   0.654   1.207  1.00  0.00           C  
HETATM   17  C10 UNL     1       2.959   1.220  -0.051  1.00  0.00           C  
HETATM   18  N3  UNL     1       4.120   1.160  -0.877  1.00  0.00           N  
HETATM   19  C11 UNL     1       4.810   0.082  -0.977  1.00  0.00           C  
HETATM   20  C12 UNL     1       6.005   0.128  -1.867  1.00  0.00           C  
HETATM   21  O5  UNL     1       4.511  -1.098  -0.317  1.00  0.00           O  
HETATM   22  C13 UNL     1       1.806   1.848  -0.476  1.00  0.00           C  
HETATM   23  C14 UNL     1       0.684   1.905   0.324  1.00  0.00           C  
HETATM   24  N4  UNL     1      -3.067  -1.525   1.268  1.00  0.00           N  
HETATM   25  H1  UNL     1      -4.557  -3.194   2.176  1.00  0.00           H  
HETATM   26  H2  UNL     1      -5.530  -4.466   1.329  1.00  0.00           H  
HETATM   27  H3  UNL     1      -3.726  -4.591   1.332  1.00  0.00           H  
HETATM   28  H4  UNL     1      -4.086  -1.514  -1.895  1.00  0.00           H  
HETATM   29  H5  UNL     1      -2.336   2.448  -3.074  1.00  0.00           H  
HETATM   30  H6  UNL     1      -0.915   1.670  -2.202  1.00  0.00           H  
HETATM   31  H7  UNL     1      -2.238   2.490  -1.292  1.00  0.00           H  
HETATM   32  H8  UNL     1      -1.819  -0.642   3.374  1.00  0.00           H  
HETATM   33  H9  UNL     1       1.806   0.257   3.009  1.00  0.00           H  
HETATM   34  H10 UNL     1       3.843   0.157   1.550  1.00  0.00           H  
HETATM   35  H11 UNL     1       6.429  -0.882  -2.024  1.00  0.00           H  
HETATM   36  H12 UNL     1       6.729   0.839  -1.420  1.00  0.00           H  
HETATM   37  H13 UNL     1       5.691   0.545  -2.852  1.00  0.00           H  
HETATM   38  H14 UNL     1       4.590  -2.001  -0.751  1.00  0.00           H  
HETATM   39  H15 UNL     1       1.827   2.292  -1.466  1.00  0.00           H  
HETATM   40  H16 UNL     1      -0.198   2.405  -0.030  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3
CONECT    3    4    4   24
CONECT    4    5   28
CONECT    5    6    8    8
CONECT    6    7
CONECT    7   29   30   31
CONECT    8    9
CONECT    9   10   24   24
CONECT   10   11   32
CONECT   11   12   12   13   13
CONECT   11   14
CONECT   14   15   15   23
CONECT   15   16   33
CONECT   16   17   17   34
CONECT   17   18   22
CONECT   18   19   19
CONECT   19   20   21
CONECT   20   35   36   37
CONECT   21   38
CONECT   22   23   23   39
CONECT   23   40
END

HMDB0255282
     RDKit          3D
N(4)-Acetylsulfadimethoxine
 40 41  0  0  0  0  0  0  0  0999 V2000
   -4.5813   -3.8859    1.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4602   -3.1110    0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6966   -1.9472    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6011   -1.2187   -0.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8325   -0.0465   -0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7524    0.6690   -2.1354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0032    1.8508   -2.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2235    0.3181    0.1930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3121   -0.3862    1.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6765   -0.0141    2.5429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276    1.3870    2.6467 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.5984    2.5869    2.3015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2813    1.5600    4.0918 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572    1.3406    1.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8156    0.7099    2.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9370    0.6542    1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9590    1.2203   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1199    1.1603   -0.8765 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    0.0817   -0.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0048    0.1278   -1.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5106   -1.0976   -0.3172 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058    1.8482   -0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6836    1.9048    0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0669   -1.5248    1.2684 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5566   -3.1937    2.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5297   -4.4655    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7260   -4.5909    1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0857   -1.5142   -1.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3363    2.4478   -3.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9147    1.6699   -2.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2381    2.4895   -1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8187   -0.6418    3.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057    0.2567    3.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8426    0.1570    1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4292   -0.8824   -2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.8392   -1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6906    0.5454   -2.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5904   -2.0013   -0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8266    2.2924   -1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1978    2.4046   -0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 17 22  1  0
 22 23  2  0
  9 24  2  0
 24  3  1  0
 23 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  7 29  1  0
  7 30  1  0
  7 31  1  0
 10 32  1  0
 15 33  1  0
 16 34  1  0
 20 35  1  0
 20 36  1  0
 20 37  1  0
 21 38  1  0
 22 39  1  0
 23 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Acetylamino-N-(4,6-dimethoxy-pyrimidin-2-yl)-benzenesulfonamide	ChEBI
4-Acetylamino-N-(4,6-dimethoxy-pyrimidin-2-yl)-benzenesulphonamide	Generator
N(4)-Acetylsulphadimethoxine	Generator
N(4)-AcSDM	MeSH
N-{4-[(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]phenyl}ethanimidate	Generator
N-{4-[(4,6-dimethoxypyrimidin-2-yl)sulphamoyl]phenyl}ethanimidate	Generator
N-{4-[(4,6-dimethoxypyrimidin-2-yl)sulphamoyl]phenyl}ethanimidic acid	Generator

Chemical Formula

C₁₄H₁₆N₄O₅S

Average Molecular Weight

352.37

Monoisotopic Molecular Weight

352.084140805

IUPAC Name

N-{4-[(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]phenyl}ethanimidic acid

Traditional Name

N-{4-[(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]phenyl}ethanimidic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(OC)=NC(NS(=O)(=O)C2=CC=C(C=C2)N=C(C)O)=N1

InChI Identifier

InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-14-16-12(22-2)8-13(17-14)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18)

InChI Key

DQWIIKBKAIPUPY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Benzenesulfonamides

Alternative Parents

Substituents

Acetanilide
Benzenesulfonamide
N-acetylarylamine
Benzenesulfonyl group
Anilide
N-arylamide
Alkyl aryl ether
Pyrimidine
Organosulfonic acid amide
Organosulfonic acid or derivatives
Heteroaromatic compound
Acetamide
Organic sulfonic acid or derivatives
Aminosulfonyl compound
Sulfonyl
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Ether
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Carbonyl group
Organosulfur compound
Hydrocarbon derivative
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

sulfonamide (CHEBI:83456 )
pyrimidines (CHEBI:83456 )
acetamides (CHEBI:83456 )

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	1.31	ALOGPS
logP	2.05	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	4.6	ChemAxon
pKa (Strongest Basic)	0.56	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	123 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	88.67 m³·mol⁻¹	ChemAxon
Polarizability	33.19 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]+	179.061	30932474
DeepCCS	[M-H]-	176.704	30932474
DeepCCS	[M-2H]-	210.932	30932474
DeepCCS	[M+Na]+	186.191	30932474
AllCCS	[M+H]+	180.2	32859911
AllCCS	[M+H-H2O]+	177.3	32859911
AllCCS	[M+NH4]+	183.0	32859911
AllCCS	[M+Na]+	183.7	32859911
AllCCS	[M-H]-	177.2	32859911
AllCCS	[M+Na-2H]-	177.3	32859911
AllCCS	[M+HCOO]-	177.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N(4)-Acetylsulfadimethoxine	COC1=CC(OC)=NC(NS(=O)(=O)C2=CC=C(C=C2)N=C(C)O)=N1	4391.7	Standard polar	33892256
N(4)-Acetylsulfadimethoxine	COC1=CC(OC)=NC(NS(=O)(=O)C2=CC=C(C=C2)N=C(C)O)=N1	3106.8	Standard non polar	33892256
N(4)-Acetylsulfadimethoxine	COC1=CC(OC)=NC(NS(=O)(=O)C2=CC=C(C=C2)N=C(C)O)=N1	2968.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N(4)-Acetylsulfadimethoxine,2TMS,isomer #1	COC1=CC(OC)=NC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N=C(C)O[Si](C)(C)C)C=C2)=N1	2802.5	Semi standard non polar	33892256
N(4)-Acetylsulfadimethoxine,2TMS,isomer #1	COC1=CC(OC)=NC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N=C(C)O[Si](C)(C)C)C=C2)=N1	2968.0	Standard non polar	33892256
N(4)-Acetylsulfadimethoxine,2TMS,isomer #1	COC1=CC(OC)=NC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N=C(C)O[Si](C)(C)C)C=C2)=N1	4340.8	Standard polar	33892256
N(4)-Acetylsulfadimethoxine,2TBDMS,isomer #1	COC1=CC(OC)=NC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N=C(C)O[Si](C)(C)C(C)(C)C)C=C2)=N1	3263.0	Semi standard non polar	33892256
N(4)-Acetylsulfadimethoxine,2TBDMS,isomer #1	COC1=CC(OC)=NC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N=C(C)O[Si](C)(C)C(C)(C)C)C=C2)=N1	3432.7	Standard non polar	33892256
N(4)-Acetylsulfadimethoxine,2TBDMS,isomer #1	COC1=CC(OC)=NC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N=C(C)O[Si](C)(C)C(C)(C)C)C=C2)=N1	4282.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N(4)-Acetylsulfadimethoxine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0lzc-1905000000-eee32f4c367071839a3b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N(4)-Acetylsulfadimethoxine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N(4)-Acetylsulfadimethoxine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N(4)-Acetylsulfadimethoxine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N(4)-Acetylsulfadimethoxine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N(4)-Acetylsulfadimethoxine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - N(4)-Acetylsulfadimethoxine 15V, Positive-QTOF	splash10-0udi-0009000000-88677970d59b568dd847	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N(4)-Acetylsulfadimethoxine 40V, Positive-QTOF	splash10-0a59-0910000000-8d94ef0aac424c27493e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N(4)-Acetylsulfadimethoxine 50V, Positive-QTOF	splash10-0udi-0900000000-7a7d8242fd6e9e718aa9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N(4)-Acetylsulfadimethoxine 35V, Positive-QTOF	splash10-0abi-0973000000-51f5151e53055c738ce6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N(4)-Acetylsulfadimethoxine 40V, Positive-QTOF	splash10-0a59-0910000000-4f9f8bb4a92e8bb448af	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N(4)-Acetylsulfadimethoxine 30V, Positive-QTOF	splash10-0pb9-0921000000-659e9d6d97f8000405bd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N(4)-Acetylsulfadimethoxine 20V, Positive-QTOF	splash10-0udi-0209000000-68751a9f3fd4b4b77562	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N(4)-Acetylsulfadimethoxine 50V, Positive-QTOF	splash10-0udi-0900000000-3c3bc99dbf46ffdb9796	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N(4)-Acetylsulfadimethoxine 15V, Negative-QTOF	splash10-0udi-0009000000-8a8e03bdb93cd444b98b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N(4)-Acetylsulfadimethoxine 50V, Positive-QTOF	splash10-0udi-0900000000-c44ec5a914e54bc2afc7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N(4)-Acetylsulfadimethoxine 45V, Positive-QTOF	splash10-0a59-0910000000-c3a6be48e6ec1175643b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N(4)-Acetylsulfadimethoxine 30V, Positive-QTOF	splash10-0udi-0319000000-14d18ea7619b049f1684	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N(4)-Acetylsulfadimethoxine 75V, Negative-QTOF	splash10-00dr-2900000000-6ebac477c9e609ed13db	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N(4)-Acetylsulfadimethoxine 60V, Positive-QTOF	splash10-0pc0-1900000000-fd6f8fed26864e9a25a8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N(4)-Acetylsulfadimethoxine 75V, Positive-QTOF	splash10-1000-3900000000-adc06178e221539613da	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N(4)-Acetylsulfadimethoxine 45V, Negative-QTOF	splash10-00e9-0900000000-82e380d079a1a288f8f8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N(4)-Acetylsulfadimethoxine 60V, Negative-QTOF	splash10-0g4i-2900000000-14c15de208020a08802d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N(4)-Acetylsulfadimethoxine 75V, Negative-QTOF	splash10-0fk9-1900000000-51ae80db712e86b86afd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N(4)-Acetylsulfadimethoxine 60V, Negative-QTOF	splash10-0fl0-0900000000-8e0955c789b9fa9bb1a0	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N(4)-Acetylsulfadimethoxine 10V, Positive-QTOF	splash10-0zfr-0239000000-32c1b7712c0ed98c18e6	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N(4)-Acetylsulfadimethoxine 20V, Positive-QTOF	splash10-0a4r-0925000000-812e232c4d1a6ef27dfa	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N(4)-Acetylsulfadimethoxine 40V, Positive-QTOF	splash10-07cr-5900000000-85acef95b706d0409ed6	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N(4)-Acetylsulfadimethoxine 10V, Negative-QTOF	splash10-0udi-0029000000-5356d94f1fac8de7a798	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N(4)-Acetylsulfadimethoxine 20V, Negative-QTOF	splash10-0a4i-9103000000-a95aba5c17ede000da06	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N(4)-Acetylsulfadimethoxine 40V, Negative-QTOF	splash10-0a4i-9510000000-8305d138a52edad3c273	2019-02-23	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

147099

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

168167

PDB ID

Not Available

ChEBI ID

83456

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(4)-Acetylsulfadimethoxine (HMDB0255282)

MOL for HMDB0255282 (N(4)-Acetylsulfadimethoxine)

3D MOL for HMDB0255282 (N(4)-Acetylsulfadimethoxine)

3D SDF for HMDB0255282 (N(4)-Acetylsulfadimethoxine)

3D-SDF for HMDB0255282 (N(4)-Acetylsulfadimethoxine)

PDB for HMDB0255282 (N(4)-Acetylsulfadimethoxine)

3D PDB for HMDB0255282 (N(4)-Acetylsulfadimethoxine)

SMILES for HMDB0255282 (N(4)-Acetylsulfadimethoxine)

INCHI for HMDB0255282 (N(4)-Acetylsulfadimethoxine)

Structure for HMDB0255282 (N(4)-Acetylsulfadimethoxine)

3D Structure for HMDB0255282 (N(4)-Acetylsulfadimethoxine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra