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Showing metabocard for 6-Amino-1-naphthalenesulfonamide (HMDB0247033)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:03:06 UTC
Update Date2021-09-26 22:56:28 UTC
HMDB IDHMDB0247033
Secondary Accession NumbersNone
Metabolite Identification
Common Name6-Amino-1-naphthalenesulfonamide
Description6-Amino-1-naphthalenesulfonamide, also known as 6-ANSN, belongs to the class of organic compounds known as 1-naphthalene sulfonic acids and derivatives. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group (or a derivative thereof) at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. Based on a literature review very few articles have been published on 6-Amino-1-naphthalenesulfonamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-amino-1-naphthalenesulfonamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-Amino-1-naphthalenesulfonamide 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0247033 (6-Amino-1-naphthalenesulfonamide)


  Mrv1652309112102032D          

 15 16  0  0  0  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    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
    2.8579   -1.6500    0.0000 N   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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.8250    0.0000 N   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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  1 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
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3D MOL for HMDB0247033 (6-Amino-1-naphthalenesulfonamide)

HMDB0247033
     RDKit          3D
6-Amino-1-naphthalenesulfonamide
 25 26  0  0  0  0  0  0  0  0999 V2000
    3.7079   -1.5570   -0.2562 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246   -0.9850   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3749   -1.6977    0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1226   -1.1534    0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0634    0.1401    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277    0.6932    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6635   -0.1379    0.9517 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.0134   -1.5764    0.0612 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8779    0.7391    0.8565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4706   -0.4636    2.4021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4941    1.9829   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4846    2.6980   -0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7505    2.1512   -0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9565    0.8575   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2266    0.2945   -0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8452   -2.3581   -0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5374   -1.2045    0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5572   -2.6906    0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175   -1.6548    1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245   -2.4047    0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7651   -1.4173   -0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4634    2.4626   -0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6429    3.7226   -1.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5968    2.6774   -1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0085    0.8818   -1.0233 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  7 10  2  0
  6 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  2  1  0
 14  5  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  4 19  1  0
  8 20  1  0
  8 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
 15 25  1  0
M  END
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3D SDF for HMDB0247033 (6-Amino-1-naphthalenesulfonamide)


  Mrv1652309112102032D          

 15 16  0  0  0  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    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
    2.8579   -1.6500    0.0000 N   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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.8250    0.0000 N   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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  1 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247033

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=CC2=C(C=C1)C(=CC=C2)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H10N2O2S/c11-8-4-5-9-7(6-8)2-1-3-10(9)15(12,13)14/h1-6H,11H2,(H2,12,13,14)

> <INCHI_KEY>
JMGDYTKDXRQHEE-UHFFFAOYSA-N

> <FORMULA>
C10H10N2O2S

> <MOLECULAR_WEIGHT>
222.26

> <EXACT_MASS>
222.046298744

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
21.920155345453082

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-aminonaphthalene-1-sulfonamide

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
0.7398273883333332

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.093271726360692

> <JCHEM_PKA_STRONGEST_BASIC>
3.7570476482929607

> <JCHEM_POLAR_SURFACE_AREA>
86.18

> <JCHEM_REFRACTIVITY>
59.366500000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-aminonaphthalene-1-sulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0247033 (6-Amino-1-naphthalenesulfonamide)

HMDB0247033
     RDKit          3D
6-Amino-1-naphthalenesulfonamide
 25 26  0  0  0  0  0  0  0  0999 V2000
    3.7079   -1.5570   -0.2562 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246   -0.9850   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3749   -1.6977    0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1226   -1.1534    0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0634    0.1401    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277    0.6932    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6635   -0.1379    0.9517 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.0134   -1.5764    0.0612 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8779    0.7391    0.8565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4706   -0.4636    2.4021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4941    1.9829   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4846    2.6980   -0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7505    2.1512   -0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9565    0.8575   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2266    0.2945   -0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8452   -2.3581   -0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5374   -1.2045    0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5572   -2.6906    0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175   -1.6548    1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245   -2.4047    0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7651   -1.4173   -0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4634    2.4626   -0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6429    3.7226   -1.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5968    2.6774   -1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0085    0.8818   -1.0233 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  7 10  2  0
  6 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  2  1  0
 14  5  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  4 19  1  0
  8 20  1  0
  8 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
 15 25  1  0
M  END
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PDB for HMDB0247033 (6-Amino-1-naphthalenesulfonamide)

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      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0       0.000   1.540   0.000  0.00  0.00           S+0
HETATM   13  O   UNK     0       0.000   3.080   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      -1.540   1.540   0.000  0.00  0.00           N+0
CONECT    1    2   11                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7                                                            
CONECT   10    4   11   12                                                  
CONECT   11   10    1                                                       
CONECT   12   10   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
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3D PDB for HMDB0247033 (6-Amino-1-naphthalenesulfonamide)

COMPND    HMDB0247033
HETATM    1  N1  UNL     1       3.708  -1.557  -0.256  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.425  -0.985  -0.126  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.375  -1.698   0.446  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.123  -1.153   0.579  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.063   0.140   0.121  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.328   0.693   0.253  1.00  0.00           C  
HETATM    7  S1  UNL     1      -2.663  -0.138   0.952  1.00  0.00           S  
HETATM    8  N2  UNL     1      -3.013  -1.576   0.061  1.00  0.00           N  
HETATM    9  O1  UNL     1      -3.878   0.739   0.856  1.00  0.00           O  
HETATM   10  O2  UNL     1      -2.471  -0.464   2.402  1.00  0.00           O  
HETATM   11  C6  UNL     1      -1.494   1.983  -0.209  1.00  0.00           C  
HETATM   12  C7  UNL     1      -0.485   2.698  -0.771  1.00  0.00           C  
HETATM   13  C8  UNL     1       0.751   2.151  -0.897  1.00  0.00           C  
HETATM   14  C9  UNL     1       0.956   0.857  -0.445  1.00  0.00           C  
HETATM   15  C10 UNL     1       2.227   0.294  -0.575  1.00  0.00           C  
HETATM   16  H1  UNL     1       3.845  -2.358  -0.891  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.537  -1.205   0.266  1.00  0.00           H  
HETATM   18  H3  UNL     1       1.557  -2.691   0.787  1.00  0.00           H  
HETATM   19  H4  UNL     1      -0.718  -1.655   1.009  1.00  0.00           H  
HETATM   20  H5  UNL     1      -3.125  -2.405   0.675  1.00  0.00           H  
HETATM   21  H6  UNL     1      -3.765  -1.417  -0.615  1.00  0.00           H  
HETATM   22  H7  UNL     1      -2.463   2.463  -0.129  1.00  0.00           H  
HETATM   23  H8  UNL     1      -0.643   3.723  -1.130  1.00  0.00           H  
HETATM   24  H9  UNL     1       1.597   2.677  -1.339  1.00  0.00           H  
HETATM   25  H10 UNL     1       3.008   0.882  -1.023  1.00  0.00           H  
CONECT    1    2   16   17
CONECT    2    3    3   15
CONECT    3    4   18
CONECT    4    5    5   19
CONECT    5    6   14
CONECT    6    7   11   11
CONECT    7    8    9    9   10
CONECT    7   10
CONECT    8   20   21
CONECT   11   12   22
CONECT   12   13   13   23
CONECT   13   14   24
CONECT   14   15   15
CONECT   15   25
END
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SMILES for HMDB0247033 (6-Amino-1-naphthalenesulfonamide)

NC1=CC2=C(C=C1)C(=CC=C2)S(N)(=O)=O
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INCHI for HMDB0247033 (6-Amino-1-naphthalenesulfonamide)

InChI=1S/C10H10N2O2S/c11-8-4-5-9-7(6-8)2-1-3-10(9)15(12,13)14/h1-6H,11H2,(H2,12,13,14)
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Synonyms
ValueSource
6-Amino-1-naphthalenesulphonamideGenerator
6-ANSNMeSH
Chemical FormulaC10H10N2O2S
Average Molecular Weight222.26
Monoisotopic Molecular Weight222.046298744
IUPAC Name6-aminonaphthalene-1-sulfonamide
Traditional Name6-aminonaphthalene-1-sulfonamide
CAS Registry NumberNot Available
SMILES
NC1=CC2=C(C=C1)C(=CC=C2)S(N)(=O)=O
InChI Identifier
InChI=1S/C10H10N2O2S/c11-8-4-5-9-7(6-8)2-1-3-10(9)15(12,13)14/h1-6H,11H2,(H2,12,13,14)
InChI KeyJMGDYTKDXRQHEE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1-naphthalene sulfonic acids and derivatives. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group (or a derivative thereof) at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNaphthalene sulfonic acids and derivatives
Direct Parent1-naphthalene sulfonic acids and derivatives
Alternative Parents
Substituents
  • 1-naphthalene sulfonic acid or derivatives
  • Naphthalene sulfonamide
  • 1-naphthalene sulfonamide
  • Organosulfonic acid amide
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Sulfonyl
  • Aminosulfonyl compound
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Primary amine
  • Organosulfur compound
  • Organonitrogen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.82ALOGPS
logP0.74ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)10.09ChemAxon
pKa (Strongest Basic)3.76ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area86.18 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity59.37 m³·mol⁻¹ChemAxon
Polarizability21.92 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+148.55430932474
DeepCCS[M-H]-146.19630932474
DeepCCS[M-2H]-179.31530932474
DeepCCS[M+Na]+154.64730932474
AllCCS[M+H]+148.932859911
AllCCS[M+H-H2O]+144.932859911
AllCCS[M+NH4]+152.732859911
AllCCS[M+Na]+153.832859911
AllCCS[M-H]-144.832859911
AllCCS[M+Na-2H]-144.932859911
AllCCS[M+HCOO]-145.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6-Amino-1-naphthalenesulfonamideNC1=CC2=C(C=C1)C(=CC=C2)S(N)(=O)=O3838.8Standard polar33892256
6-Amino-1-naphthalenesulfonamideNC1=CC2=C(C=C1)C(=CC=C2)S(N)(=O)=O2442.5Standard non polar33892256
6-Amino-1-naphthalenesulfonamideNC1=CC2=C(C=C1)C(=CC=C2)S(N)(=O)=O2574.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
6-Amino-1-naphthalenesulfonamide,1TMS,isomer #1C[Si](C)(C)NC1=CC=C2C(S(N)(=O)=O)=CC=CC2=C12565.3Semi standard non polar33892256
6-Amino-1-naphthalenesulfonamide,1TMS,isomer #1C[Si](C)(C)NC1=CC=C2C(S(N)(=O)=O)=CC=CC2=C12389.3Standard non polar33892256
6-Amino-1-naphthalenesulfonamide,1TMS,isomer #1C[Si](C)(C)NC1=CC=C2C(S(N)(=O)=O)=CC=CC2=C13752.6Standard polar33892256
6-Amino-1-naphthalenesulfonamide,1TMS,isomer #2C[Si](C)(C)NS(=O)(=O)C1=CC=CC2=CC(N)=CC=C122439.0Semi standard non polar33892256
6-Amino-1-naphthalenesulfonamide,1TMS,isomer #2C[Si](C)(C)NS(=O)(=O)C1=CC=CC2=CC(N)=CC=C122256.8Standard non polar33892256
6-Amino-1-naphthalenesulfonamide,1TMS,isomer #2C[Si](C)(C)NS(=O)(=O)C1=CC=CC2=CC(N)=CC=C123453.8Standard polar33892256
6-Amino-1-naphthalenesulfonamide,2TMS,isomer #1C[Si](C)(C)NC1=CC=C2C(S(=O)(=O)N[Si](C)(C)C)=CC=CC2=C12566.7Semi standard non polar33892256
6-Amino-1-naphthalenesulfonamide,2TMS,isomer #1C[Si](C)(C)NC1=CC=C2C(S(=O)(=O)N[Si](C)(C)C)=CC=CC2=C12381.1Standard non polar33892256
6-Amino-1-naphthalenesulfonamide,2TMS,isomer #1C[Si](C)(C)NC1=CC=C2C(S(=O)(=O)N[Si](C)(C)C)=CC=CC2=C13002.7Standard polar33892256
6-Amino-1-naphthalenesulfonamide,2TMS,isomer #2C[Si](C)(C)N(C1=CC=C2C(S(N)(=O)=O)=CC=CC2=C1)[Si](C)(C)C2492.0Semi standard non polar33892256
6-Amino-1-naphthalenesulfonamide,2TMS,isomer #2C[Si](C)(C)N(C1=CC=C2C(S(N)(=O)=O)=CC=CC2=C1)[Si](C)(C)C2511.4Standard non polar33892256
6-Amino-1-naphthalenesulfonamide,2TMS,isomer #2C[Si](C)(C)N(C1=CC=C2C(S(N)(=O)=O)=CC=CC2=C1)[Si](C)(C)C3566.9Standard polar33892256
6-Amino-1-naphthalenesulfonamide,2TMS,isomer #3C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC=CC2=CC(N)=CC=C122414.8Semi standard non polar33892256
6-Amino-1-naphthalenesulfonamide,2TMS,isomer #3C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC=CC2=CC(N)=CC=C122430.7Standard non polar33892256
6-Amino-1-naphthalenesulfonamide,2TMS,isomer #3C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC=CC2=CC(N)=CC=C123338.3Standard polar33892256
6-Amino-1-naphthalenesulfonamide,3TMS,isomer #1C[Si](C)(C)NS(=O)(=O)C1=CC=CC2=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C122402.3Semi standard non polar33892256
6-Amino-1-naphthalenesulfonamide,3TMS,isomer #1C[Si](C)(C)NS(=O)(=O)C1=CC=CC2=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C122549.7Standard non polar33892256
6-Amino-1-naphthalenesulfonamide,3TMS,isomer #1C[Si](C)(C)NS(=O)(=O)C1=CC=CC2=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C122852.3Standard polar33892256
6-Amino-1-naphthalenesulfonamide,3TMS,isomer #2C[Si](C)(C)NC1=CC=C2C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC=CC2=C12526.6Semi standard non polar33892256
6-Amino-1-naphthalenesulfonamide,3TMS,isomer #2C[Si](C)(C)NC1=CC=C2C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC=CC2=C12567.6Standard non polar33892256
6-Amino-1-naphthalenesulfonamide,3TMS,isomer #2C[Si](C)(C)NC1=CC=C2C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC=CC2=C12932.0Standard polar33892256
6-Amino-1-naphthalenesulfonamide,4TMS,isomer #1C[Si](C)(C)N(C1=CC=C2C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC=CC2=C1)[Si](C)(C)C2459.2Semi standard non polar33892256
6-Amino-1-naphthalenesulfonamide,4TMS,isomer #1C[Si](C)(C)N(C1=CC=C2C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC=CC2=C1)[Si](C)(C)C2740.0Standard non polar33892256
6-Amino-1-naphthalenesulfonamide,4TMS,isomer #1C[Si](C)(C)N(C1=CC=C2C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC=CC2=C1)[Si](C)(C)C2830.5Standard polar33892256
6-Amino-1-naphthalenesulfonamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C2C(S(N)(=O)=O)=CC=CC2=C12802.8Semi standard non polar33892256
6-Amino-1-naphthalenesulfonamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C2C(S(N)(=O)=O)=CC=CC2=C12603.8Standard non polar33892256
6-Amino-1-naphthalenesulfonamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C2C(S(N)(=O)=O)=CC=CC2=C13778.4Standard polar33892256
6-Amino-1-naphthalenesulfonamide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=CC2=CC(N)=CC=C122667.5Semi standard non polar33892256
6-Amino-1-naphthalenesulfonamide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=CC2=CC(N)=CC=C122493.0Standard non polar33892256
6-Amino-1-naphthalenesulfonamide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=CC2=CC(N)=CC=C123441.4Standard polar33892256
6-Amino-1-naphthalenesulfonamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C2C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)=CC=CC2=C13063.0Semi standard non polar33892256
6-Amino-1-naphthalenesulfonamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C2C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)=CC=CC2=C12849.8Standard non polar33892256
6-Amino-1-naphthalenesulfonamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C2C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)=CC=CC2=C13080.7Standard polar33892256
6-Amino-1-naphthalenesulfonamide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1=CC=C2C(S(N)(=O)=O)=CC=CC2=C1)[Si](C)(C)C(C)(C)C2999.1Semi standard non polar33892256
6-Amino-1-naphthalenesulfonamide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1=CC=C2C(S(N)(=O)=O)=CC=CC2=C1)[Si](C)(C)C(C)(C)C2923.4Standard non polar33892256
6-Amino-1-naphthalenesulfonamide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1=CC=C2C(S(N)(=O)=O)=CC=CC2=C1)[Si](C)(C)C(C)(C)C3539.4Standard polar33892256
6-Amino-1-naphthalenesulfonamide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC2=CC(N)=CC=C122886.7Semi standard non polar33892256
6-Amino-1-naphthalenesulfonamide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC2=CC(N)=CC=C122886.3Standard non polar33892256
6-Amino-1-naphthalenesulfonamide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC2=CC(N)=CC=C123291.3Standard polar33892256
6-Amino-1-naphthalenesulfonamide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=CC2=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C123148.0Semi standard non polar33892256
6-Amino-1-naphthalenesulfonamide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=CC2=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C123237.9Standard non polar33892256
6-Amino-1-naphthalenesulfonamide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=CC2=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C123037.9Standard polar33892256
6-Amino-1-naphthalenesulfonamide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=C2C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=CC2=C13226.5Semi standard non polar33892256
6-Amino-1-naphthalenesulfonamide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=C2C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=CC2=C13244.6Standard non polar33892256
6-Amino-1-naphthalenesulfonamide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=C2C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=CC2=C13113.4Standard polar33892256
6-Amino-1-naphthalenesulfonamide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=C2C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=CC2=C1)[Si](C)(C)C(C)(C)C3374.0Semi standard non polar33892256
6-Amino-1-naphthalenesulfonamide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=C2C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=CC2=C1)[Si](C)(C)C(C)(C)C3618.9Standard non polar33892256
6-Amino-1-naphthalenesulfonamide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=C2C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=CC2=C1)[Si](C)(C)C(C)(C)C3069.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 6-Amino-1-naphthalenesulfonamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-05uf-2950000000-96300610361651426b8d2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Amino-1-naphthalenesulfonamide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Amino-1-naphthalenesulfonamide 10V, Positive-QTOFsplash10-00di-0090000000-b3dd67f98188f2ce51e42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Amino-1-naphthalenesulfonamide 20V, Positive-QTOFsplash10-00di-0190000000-f130c7001a8e05e893142021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Amino-1-naphthalenesulfonamide 40V, Positive-QTOFsplash10-0gi0-0900000000-bf6c0a1d078008f4dd0d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Amino-1-naphthalenesulfonamide 10V, Negative-QTOFsplash10-00di-0090000000-168d304d17cfbd2a54832021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Amino-1-naphthalenesulfonamide 20V, Negative-QTOFsplash10-00di-0090000000-913ba08ea3a5c91cf3612021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Amino-1-naphthalenesulfonamide 40V, Negative-QTOFsplash10-00or-8940000000-43b61206b90a9cb3a4e92021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID64169
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71009
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]