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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:57:29 UTC

Update Date

2021-09-26 23:01:10 UTC

HMDB ID

HMDB0249991

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-[(4-Benzamidophenyl)sulfonylamino]acetic acid

Description

2-[(4-Benzamidophenyl)sulfonylamino]acetic acid, also known as BAPSG or N-(((4-benzoylamino)phenyl)sulfonyl)glycine, belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene. Based on a literature review very few articles have been published on 2-[(4-Benzamidophenyl)sulfonylamino]acetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-[(4-benzamidophenyl)sulfonylamino]acetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-[(4-Benzamidophenyl)sulfonylamino]acetic acid 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

HMDB0249991
     RDKit          3D
2-[(4-Benzamidophenyl)sulfonylamino]acetic acid
 37 38  0  0  0  0  0  0  0  0999 V2000
    6.0768    2.5035   -0.8689 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6125    1.6068   -0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9569    1.6279    1.2080 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7150    0.5195   -0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5017    0.7016   -2.0067 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4726   -0.4944   -2.6939 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.0386   -1.8573   -2.6208 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2824   -0.1315   -4.1493 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9182   -0.3806   -1.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6592   -1.1090   -0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4181   -1.0221   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5637   -0.2146   -0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8280   -0.0800   -0.0905 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2686   -0.7512    1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5837   -1.5628    1.7030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6327   -0.5420    1.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6106   -0.0098    0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855    0.1813    1.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1896   -0.1437    2.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1801   -0.6761    3.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9272   -0.8712    2.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2844    0.5270   -1.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9339    0.4355   -2.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6316    0.9582    1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108   -0.4337   -0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    0.6190   -0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2171    1.6536   -2.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251   -1.7491   -0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3150   -1.6330    0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5048    0.5854   -0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4330    0.2655   -0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6277    0.6048    0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1914    0.0098    3.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3976   -0.9422    4.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1404   -1.2977    3.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0454    1.1918   -2.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1455    1.0125   -3.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 12 22  1  0
 22 23  2  0
 23  9  1  0
 21 16  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
 10 28  1  0
 11 29  1  0
 13 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
 21 35  1  0
 22 36  1  0
 23 37  1  0
M  END


  Mrv1652309112108572D          

 23 24  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
    0.7145   -3.7125    0.0000 C   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   -2.4750    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   -3.7125    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   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   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 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    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249991

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CNS(=O)(=O)C1=CC=C(NC(=O)C2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N2O5S/c18-14(19)10-16-23(21,22)13-8-6-12(7-9-13)17-15(20)11-4-2-1-3-5-11/h1-9,16H,10H2,(H,17,20)(H,18,19)

> <INCHI_KEY>
OOKHBGUVFNXREL-UHFFFAOYSA-N

> <FORMULA>
C15H14N2O5S

> <MOLECULAR_WEIGHT>
334.35

> <EXACT_MASS>
334.062342733

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
32.6758450691817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-benzamidobenzenesulfonamido)acetic acid

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
1.372820765333333

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.217374873605545

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.793060427493713

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9344531376289766

> <JCHEM_POLAR_SURFACE_AREA>
112.57000000000001

> <JCHEM_REFRACTIVITY>
84.73069999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-benzamidobenzenesulfonamido)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249991
     RDKit          3D
2-[(4-Benzamidophenyl)sulfonylamino]acetic acid
 37 38  0  0  0  0  0  0  0  0999 V2000
    6.0768    2.5035   -0.8689 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6125    1.6068   -0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9569    1.6279    1.2080 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7150    0.5195   -0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5017    0.7016   -2.0067 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4726   -0.4944   -2.6939 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.0386   -1.8573   -2.6208 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2824   -0.1315   -4.1493 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9182   -0.3806   -1.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6592   -1.1090   -0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4181   -1.0221   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5637   -0.2146   -0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8280   -0.0800   -0.0905 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2686   -0.7512    1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5837   -1.5628    1.7030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6327   -0.5420    1.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6106   -0.0098    0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855    0.1813    1.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1896   -0.1437    2.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1801   -0.6761    3.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9272   -0.8712    2.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2844    0.5270   -1.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9339    0.4355   -2.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6316    0.9582    1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108   -0.4337   -0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    0.6190   -0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2171    1.6536   -2.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251   -1.7491   -0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3150   -1.6330    0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5048    0.5854   -0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4330    0.2655   -0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6277    0.6048    0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1914    0.0098    3.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3976   -0.9422    4.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1404   -1.2977    3.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0454    1.1918   -2.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1455    1.0125   -3.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 12 22  1  0
 22 23  2  0
 23  9  1  0
 21 16  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
 10 28  1  0
 11 29  1  0
 13 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
 21 35  1  0
 22 36  1  0
 23 37  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       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+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  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  S   UNK     0       1.334   3.850   0.000  0.00  0.00           S+0
HETATM   17  O   UNK     0       2.874   3.850   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -0.206   3.850   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       1.334   5.390   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   7.700   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   13   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0249991
HETATM    1  O1  UNL     1       6.077   2.503  -0.869  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.612   1.607  -0.133  1.00  0.00           C  
HETATM    3  O2  UNL     1       5.957   1.628   1.208  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.715   0.519  -0.603  1.00  0.00           C  
HETATM    5  N1  UNL     1       4.502   0.702  -2.007  1.00  0.00           N  
HETATM    6  S1  UNL     1       3.473  -0.494  -2.694  1.00  0.00           S  
HETATM    7  O3  UNL     1       4.039  -1.857  -2.621  1.00  0.00           O  
HETATM    8  O4  UNL     1       3.282  -0.132  -4.149  1.00  0.00           O  
HETATM    9  C3  UNL     1       1.918  -0.381  -1.920  1.00  0.00           C  
HETATM   10  C4  UNL     1       1.659  -1.109  -0.797  1.00  0.00           C  
HETATM   11  C5  UNL     1       0.418  -1.022  -0.174  1.00  0.00           C  
HETATM   12  C6  UNL     1      -0.564  -0.215  -0.663  1.00  0.00           C  
HETATM   13  N2  UNL     1      -1.828  -0.080  -0.090  1.00  0.00           N  
HETATM   14  C7  UNL     1      -2.269  -0.751   1.046  1.00  0.00           C  
HETATM   15  O5  UNL     1      -1.584  -1.563   1.703  1.00  0.00           O  
HETATM   16  C8  UNL     1      -3.633  -0.542   1.577  1.00  0.00           C  
HETATM   17  C9  UNL     1      -4.611  -0.010   0.779  1.00  0.00           C  
HETATM   18  C10 UNL     1      -5.886   0.181   1.321  1.00  0.00           C  
HETATM   19  C11 UNL     1      -6.190  -0.144   2.617  1.00  0.00           C  
HETATM   20  C12 UNL     1      -5.180  -0.676   3.387  1.00  0.00           C  
HETATM   21  C13 UNL     1      -3.927  -0.871   2.878  1.00  0.00           C  
HETATM   22  C14 UNL     1      -0.284   0.527  -1.816  1.00  0.00           C  
HETATM   23  C15 UNL     1       0.934   0.436  -2.419  1.00  0.00           C  
HETATM   24  H1  UNL     1       6.632   0.958   1.529  1.00  0.00           H  
HETATM   25  H2  UNL     1       5.211  -0.434  -0.369  1.00  0.00           H  
HETATM   26  H3  UNL     1       3.763   0.619  -0.021  1.00  0.00           H  
HETATM   27  H4  UNL     1       4.217   1.654  -2.248  1.00  0.00           H  
HETATM   28  H5  UNL     1       2.425  -1.749  -0.402  1.00  0.00           H  
HETATM   29  H6  UNL     1       0.315  -1.633   0.700  1.00  0.00           H  
HETATM   30  H7  UNL     1      -2.505   0.585  -0.549  1.00  0.00           H  
HETATM   31  H8  UNL     1      -4.433   0.265  -0.264  1.00  0.00           H  
HETATM   32  H9  UNL     1      -6.628   0.605   0.654  1.00  0.00           H  
HETATM   33  H10 UNL     1      -7.191   0.010   3.033  1.00  0.00           H  
HETATM   34  H11 UNL     1      -5.398  -0.942   4.420  1.00  0.00           H  
HETATM   35  H12 UNL     1      -3.140  -1.298   3.514  1.00  0.00           H  
HETATM   36  H13 UNL     1      -1.045   1.192  -2.246  1.00  0.00           H  
HETATM   37  H14 UNL     1       1.146   1.013  -3.312  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   24
CONECT    4    5   25   26
CONECT    5    6   27
CONECT    6    7    7    8    8
CONECT    6    9
CONECT    9   10   10   23
CONECT   10   11   28
CONECT   11   12   12   29
CONECT   12   13   22
CONECT   13   14   30
CONECT   14   15   15   16
CONECT   16   17   17   21
CONECT   17   18   31
CONECT   18   19   19   32
CONECT   19   20   33
CONECT   20   21   21   34
CONECT   21   35
CONECT   22   23   23   36
CONECT   23   37
END

HMDB0249991
     RDKit          3D
2-[(4-Benzamidophenyl)sulfonylamino]acetic acid
 37 38  0  0  0  0  0  0  0  0999 V2000
    6.0768    2.5035   -0.8689 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6125    1.6068   -0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9569    1.6279    1.2080 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7150    0.5195   -0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5017    0.7016   -2.0067 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4726   -0.4944   -2.6939 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.0386   -1.8573   -2.6208 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2824   -0.1315   -4.1493 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9182   -0.3806   -1.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6592   -1.1090   -0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4181   -1.0221   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5637   -0.2146   -0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8280   -0.0800   -0.0905 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2686   -0.7512    1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5837   -1.5628    1.7030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6327   -0.5420    1.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6106   -0.0098    0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855    0.1813    1.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1896   -0.1437    2.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1801   -0.6761    3.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9272   -0.8712    2.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2844    0.5270   -1.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9339    0.4355   -2.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6316    0.9582    1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108   -0.4337   -0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    0.6190   -0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2171    1.6536   -2.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251   -1.7491   -0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3150   -1.6330    0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5048    0.5854   -0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4330    0.2655   -0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6277    0.6048    0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1914    0.0098    3.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3976   -0.9422    4.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1404   -1.2977    3.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0454    1.1918   -2.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1455    1.0125   -3.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 12 22  1  0
 22 23  2  0
 23  9  1  0
 21 16  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
 10 28  1  0
 11 29  1  0
 13 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
 21 35  1  0
 22 36  1  0
 23 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[(4-Benzamidophenyl)sulfonylamino]acetate	Generator
2-[(4-Benzamidophenyl)sulphonylamino]acetate	Generator
2-[(4-Benzamidophenyl)sulphonylamino]acetic acid	Generator
BAPSG	HMDB
N-(((4-Benzoylamino)phenyl)sulfonyl)glycine	HMDB

Chemical Formula

C₁₅H₁₄N₂O₅S

Average Molecular Weight

334.35

Monoisotopic Molecular Weight

334.062342733

IUPAC Name

2-(4-benzamidobenzenesulfonamido)acetic acid

Traditional Name

(4-benzamidobenzenesulfonamido)acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CNS(=O)(=O)C1=CC=C(NC(=O)C2=CC=CC=C2)C=C1

InChI Identifier

InChI=1S/C15H14N2O5S/c18-14(19)10-16-23(21,22)13-8-6-12(7-9-13)17-15(20)11-4-2-1-3-5-11/h1-9,16H,10H2,(H,17,20)(H,18,19)

InChI Key

OOKHBGUVFNXREL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Benzanilides

Alternative Parents

Substituents

Benzanilide
Alpha-amino acid or derivatives
Benzenesulfonamide
Benzamide
Benzoic acid or derivatives
Benzenesulfonyl group
Benzoyl
Organosulfonic acid amide
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Aminosulfonyl compound
Sulfonyl
Secondary carboxylic acid amide
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
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	0.65	ALOGPS
logP	1.37	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	2.79	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	112.57 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	84.73 m³·mol⁻¹	ChemAxon
Polarizability	32.68 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]+	174.914	30932474
DeepCCS	[M-H]-	172.556	30932474
DeepCCS	[M-2H]-	206.417	30932474
DeepCCS	[M+Na]+	181.644	30932474
AllCCS	[M+H]+	174.1	32859911
AllCCS	[M+H-H2O]+	171.1	32859911
AllCCS	[M+NH4]+	176.9	32859911
AllCCS	[M+Na]+	177.7	32859911
AllCCS	[M-H]-	172.3	32859911
AllCCS	[M+Na-2H]-	172.1	32859911
AllCCS	[M+HCOO]-	172.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.2033 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.24 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1551.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	236.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	109.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	167.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	61.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	346.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	433.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	160.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	759.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	359.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1303.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	261.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	312.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	421.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	187.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	215.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-[(4-Benzamidophenyl)sulfonylamino]acetic acid	OC(=O)CNS(=O)(=O)C1=CC=C(NC(=O)C2=CC=CC=C2)C=C1	5049.8	Standard polar	33892256
2-[(4-Benzamidophenyl)sulfonylamino]acetic acid	OC(=O)CNS(=O)(=O)C1=CC=C(NC(=O)C2=CC=CC=C2)C=C1	3193.1	Standard non polar	33892256
2-[(4-Benzamidophenyl)sulfonylamino]acetic acid	OC(=O)CNS(=O)(=O)C1=CC=C(NC(=O)C2=CC=CC=C2)C=C1	3448.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-[(4-Benzamidophenyl)sulfonylamino]acetic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CN([Si](C)(C)C)S(=O)(=O)C1=CC=C(NC(=O)C2=CC=CC=C2)C=C1	3182.8	Semi standard non polar	33892256
2-[(4-Benzamidophenyl)sulfonylamino]acetic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CN([Si](C)(C)C)S(=O)(=O)C1=CC=C(NC(=O)C2=CC=CC=C2)C=C1	3056.8	Standard non polar	33892256
2-[(4-Benzamidophenyl)sulfonylamino]acetic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CN([Si](C)(C)C)S(=O)(=O)C1=CC=C(NC(=O)C2=CC=CC=C2)C=C1	4004.2	Standard polar	33892256
2-[(4-Benzamidophenyl)sulfonylamino]acetic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)CNS(=O)(=O)C1=CC=C(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C)C=C1	2919.5	Semi standard non polar	33892256
2-[(4-Benzamidophenyl)sulfonylamino]acetic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)CNS(=O)(=O)C1=CC=C(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C)C=C1	3012.0	Standard non polar	33892256
2-[(4-Benzamidophenyl)sulfonylamino]acetic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)CNS(=O)(=O)C1=CC=C(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C)C=C1	3770.2	Standard polar	33892256
2-[(4-Benzamidophenyl)sulfonylamino]acetic acid,2TMS,isomer #3	C[Si](C)(C)N(C(=O)C1=CC=CC=C1)C1=CC=C(S(=O)(=O)N(CC(=O)O)[Si](C)(C)C)C=C1	3009.8	Semi standard non polar	33892256
2-[(4-Benzamidophenyl)sulfonylamino]acetic acid,2TMS,isomer #3	C[Si](C)(C)N(C(=O)C1=CC=CC=C1)C1=CC=C(S(=O)(=O)N(CC(=O)O)[Si](C)(C)C)C=C1	3070.0	Standard non polar	33892256
2-[(4-Benzamidophenyl)sulfonylamino]acetic acid,2TMS,isomer #3	C[Si](C)(C)N(C(=O)C1=CC=CC=C1)C1=CC=C(S(=O)(=O)N(CC(=O)O)[Si](C)(C)C)C=C1	3982.7	Standard polar	33892256
2-[(4-Benzamidophenyl)sulfonylamino]acetic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CN([Si](C)(C)C)S(=O)(=O)C1=CC=C(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C)C=C1	2932.5	Semi standard non polar	33892256
2-[(4-Benzamidophenyl)sulfonylamino]acetic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CN([Si](C)(C)C)S(=O)(=O)C1=CC=C(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C)C=C1	3117.2	Standard non polar	33892256
2-[(4-Benzamidophenyl)sulfonylamino]acetic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CN([Si](C)(C)C)S(=O)(=O)C1=CC=C(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C)C=C1	3671.1	Standard polar	33892256
2-[(4-Benzamidophenyl)sulfonylamino]acetic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(NC(=O)C2=CC=CC=C2)C=C1	3753.3	Semi standard non polar	33892256
2-[(4-Benzamidophenyl)sulfonylamino]acetic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(NC(=O)C2=CC=CC=C2)C=C1	3535.0	Standard non polar	33892256
2-[(4-Benzamidophenyl)sulfonylamino]acetic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(NC(=O)C2=CC=CC=C2)C=C1	4005.7	Standard polar	33892256
2-[(4-Benzamidophenyl)sulfonylamino]acetic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CNS(=O)(=O)C1=CC=C(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1	3492.8	Semi standard non polar	33892256
2-[(4-Benzamidophenyl)sulfonylamino]acetic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CNS(=O)(=O)C1=CC=C(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1	3489.2	Standard non polar	33892256
2-[(4-Benzamidophenyl)sulfonylamino]acetic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CNS(=O)(=O)C1=CC=C(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1	3826.2	Standard polar	33892256
2-[(4-Benzamidophenyl)sulfonylamino]acetic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC=C1)C1=CC=C(S(=O)(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C=C1	3549.8	Semi standard non polar	33892256
2-[(4-Benzamidophenyl)sulfonylamino]acetic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC=C1)C1=CC=C(S(=O)(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C=C1	3533.4	Standard non polar	33892256
2-[(4-Benzamidophenyl)sulfonylamino]acetic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC=C1)C1=CC=C(S(=O)(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C=C1	3971.2	Standard polar	33892256
2-[(4-Benzamidophenyl)sulfonylamino]acetic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1	3732.0	Semi standard non polar	33892256
2-[(4-Benzamidophenyl)sulfonylamino]acetic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1	3851.2	Standard non polar	33892256
2-[(4-Benzamidophenyl)sulfonylamino]acetic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1	3776.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(4-Benzamidophenyl)sulfonylamino]acetic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bt9-7891000000-eaa92cf727db6f68f2a0	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(4-Benzamidophenyl)sulfonylamino]acetic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(4-Benzamidophenyl)sulfonylamino]acetic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(4-Benzamidophenyl)sulfonylamino]acetic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(4-Benzamidophenyl)sulfonylamino]acetic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(4-Benzamidophenyl)sulfonylamino]acetic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(4-Benzamidophenyl)sulfonylamino]acetic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(4-Benzamidophenyl)sulfonylamino]acetic acid 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 - 2-[(4-Benzamidophenyl)sulfonylamino]acetic acid 10V, Positive-QTOF	splash10-03di-0094000000-9635e7fcd4fe686956a7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(4-Benzamidophenyl)sulfonylamino]acetic acid 20V, Positive-QTOF	splash10-03di-0494000000-55fcc1e695419ba184dd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(4-Benzamidophenyl)sulfonylamino]acetic acid 40V, Positive-QTOF	splash10-06vi-5940000000-ba4756684e4e92242ef9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(4-Benzamidophenyl)sulfonylamino]acetic acid 10V, Negative-QTOF	splash10-03di-0091000000-330b2c5805f31f330134	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(4-Benzamidophenyl)sulfonylamino]acetic acid 20V, Negative-QTOF	splash10-01ot-2961000000-43e6c2995ff4d8233ad4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(4-Benzamidophenyl)sulfonylamino]acetic acid 40V, Negative-QTOF	splash10-003r-3940000000-b004f483a0dcfa19a372	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

115833

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

130998

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 2-[(4-Benzamidophenyl)sulfonylamino]acetic acid (HMDB0249991)

MOL for HMDB0249991 (2-[(4-Benzamidophenyl)sulfonylamino]acetic acid)

3D MOL for HMDB0249991 (2-[(4-Benzamidophenyl)sulfonylamino]acetic acid)

3D SDF for HMDB0249991 (2-[(4-Benzamidophenyl)sulfonylamino]acetic acid)

3D-SDF for HMDB0249991 (2-[(4-Benzamidophenyl)sulfonylamino]acetic acid)

PDB for HMDB0249991 (2-[(4-Benzamidophenyl)sulfonylamino]acetic acid)

3D PDB for HMDB0249991 (2-[(4-Benzamidophenyl)sulfonylamino]acetic acid)

SMILES for HMDB0249991 (2-[(4-Benzamidophenyl)sulfonylamino]acetic acid)

INCHI for HMDB0249991 (2-[(4-Benzamidophenyl)sulfonylamino]acetic acid)

Structure for HMDB0249991 (2-[(4-Benzamidophenyl)sulfonylamino]acetic acid)

3D Structure for HMDB0249991 (2-[(4-Benzamidophenyl)sulfonylamino]acetic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra