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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2014-10-08 15:55:56 UTC

Update Date

2022-03-07 03:17:48 UTC

HMDB ID

HMDB0061854

Secondary Accession Numbers

HMDB61854

Metabolite Identification

Common Name

8-Anilino-1-naphthalene sulfonate

Description

8-Anilino-1-naphthalene sulfonate, also known as 8-anilinonaphthalene-1-sulphonic acid or ANS, belongs to the class of organic compounds known as 1-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. 8-Anilino-1-naphthalene sulfonate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0061854
     RDKit          3D
8-Anilino-1-naphthalene sulfonate
 34 36  0  0  0  0  0  0  0  0999 V2000
    0.4440    2.5584   -0.5605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7858    2.1791   -1.2691 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.6866    1.9957   -2.7656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097    3.7222   -1.3479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907    1.1459   -0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2174    1.5713   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1553    0.8187    0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8018   -0.4129    0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5495   -0.8643    0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258   -2.0777    1.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9601   -2.5896    1.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180   -1.8780    0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3098   -0.6028   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6748   -0.0504   -0.9038 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537   -0.2002   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4029   -0.3727    0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7080   -0.5341    1.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6692   -0.5126    0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3571   -0.3418   -1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0524   -0.1864   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5795   -0.1125    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5681    4.1305   -0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4872    2.5507   -0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1575    1.2311    0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5273   -1.0085    1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9697   -2.6677    1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6838   -3.5625    1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9992   -2.2116    0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5482    0.3486   -1.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6445   -0.3778    1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9311   -0.6671    2.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6948   -0.6354    0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1758   -0.3340   -1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8277   -0.0517   -2.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  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  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 13 21  2  0
 21  5  1  0
 21  9  1  0
 20 15  1  0
  4 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 14 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
M  END

2AN
  Mrv0541 02231217422D          

 21 23  0  0  0  0            999 V2000
    0.1220    0.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925    1.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220    1.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8365    1.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5509    1.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2654    1.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2654    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220   -0.5374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5509   -0.5374    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5509    0.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8365    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925   -0.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925   -1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070   -2.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0214   -1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0214   -0.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070   -0.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5509   -1.3624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7259   -0.5374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3759   -0.5374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  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
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  2  0  0  0  0
 10 20  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061854

> <DATABASE_NAME>
hmdb

> <SMILES>
OS(=O)(=O)C1=C2C(NC3=CC=CC=C3)=CC=CC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)

> <INCHI_KEY>
FWEOQOXTVHGIFQ-UHFFFAOYSA-N

> <FORMULA>
C16H13NO3S

> <MOLECULAR_WEIGHT>
299.344

> <EXACT_MASS>
299.061613977

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.335203662221733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-(phenylamino)naphthalene-1-sulfonic acid

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
2.1060172343589314

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.905787667525306

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0288841730433544

> <JCHEM_PKA_STRONGEST_BASIC>
-0.08307410962368678

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
81.6169

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenyl-peri acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061854
     RDKit          3D
8-Anilino-1-naphthalene sulfonate
 34 36  0  0  0  0  0  0  0  0999 V2000
    0.4440    2.5584   -0.5605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7858    2.1791   -1.2691 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.6866    1.9957   -2.7656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097    3.7222   -1.3479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907    1.1459   -0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2174    1.5713   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1553    0.8187    0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8018   -0.4129    0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5495   -0.8643    0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258   -2.0777    1.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9601   -2.5896    1.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180   -1.8780    0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3098   -0.6028   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6748   -0.0504   -0.9038 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537   -0.2002   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4029   -0.3727    0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7080   -0.5341    1.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6692   -0.5126    0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3571   -0.3418   -1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0524   -0.1864   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5795   -0.1125    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5681    4.1305   -0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4872    2.5507   -0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1575    1.2311    0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5273   -1.0085    1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9697   -2.6677    1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6838   -3.5625    1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9992   -2.2116    0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5482    0.3486   -1.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6445   -0.3778    1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9311   -0.6671    2.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6948   -0.6354    0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1758   -0.3340   -1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8277   -0.0517   -2.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  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  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 13 21  2  0
 21  5  1  0
 21  9  1  0
 20 15  1  0
  4 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 14 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 2AN                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       0.228   0.537   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.106   1.307   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.106   2.847   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.228   3.617   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.561   2.847   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.895   3.617   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.229   2.847   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.229   1.307   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.228  -1.003   0.000  0.00  0.00           N+0
HETATM   10  S   UNK     0       2.895  -1.003   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0       2.895   0.537   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.561   1.307   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.106  -1.773   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.106  -3.313   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.440  -4.083   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.773  -3.313   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.773  -1.773   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.440  -1.003   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.895  -2.543   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.355  -1.003   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.435  -1.003   0.000  0.00  0.00           O+0
CONECT    1    2    9   12                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   11                                                       
CONECT    9    1   13                                                       
CONECT   10   11   19   20   21                                             
CONECT   11    8   10   12                                                  
CONECT   12    1    5   11                                                  
CONECT   13    9   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   13   17                                                       
CONECT   19   10                                                            
CONECT   20   10                                                            
CONECT   21   10                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

COMPND    HMDB0061854
HETATM    1  O1  UNL     1       0.444   2.558  -0.561  1.00  0.00           O  
HETATM    2  S1  UNL     1      -0.786   2.179  -1.269  1.00  0.00           S  
HETATM    3  O2  UNL     1      -0.687   1.996  -2.766  1.00  0.00           O  
HETATM    4  O3  UNL     1      -1.610   3.722  -1.348  1.00  0.00           O  
HETATM    5  C1  UNL     1      -1.891   1.146  -0.454  1.00  0.00           C  
HETATM    6  C2  UNL     1      -3.217   1.571  -0.215  1.00  0.00           C  
HETATM    7  C3  UNL     1      -4.155   0.819   0.450  1.00  0.00           C  
HETATM    8  C4  UNL     1      -3.802  -0.413   0.913  1.00  0.00           C  
HETATM    9  C5  UNL     1      -2.550  -0.864   0.711  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.226  -2.078   1.246  1.00  0.00           C  
HETATM   11  C7  UNL     1      -0.960  -2.590   1.136  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.018  -1.878   0.483  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.310  -0.603  -0.095  1.00  0.00           C  
HETATM   14  N1  UNL     1       0.675  -0.050  -0.904  1.00  0.00           N  
HETATM   15  C10 UNL     1       2.054  -0.200  -0.477  1.00  0.00           C  
HETATM   16  C11 UNL     1       2.403  -0.373   0.843  1.00  0.00           C  
HETATM   17  C12 UNL     1       3.708  -0.534   1.277  1.00  0.00           C  
HETATM   18  C13 UNL     1       4.669  -0.513   0.296  1.00  0.00           C  
HETATM   19  C14 UNL     1       4.357  -0.342  -1.034  1.00  0.00           C  
HETATM   20  C15 UNL     1       3.052  -0.186  -1.415  1.00  0.00           C  
HETATM   21  C16 UNL     1      -1.579  -0.112   0.033  1.00  0.00           C  
HETATM   22  H1  UNL     1      -1.568   4.131  -0.452  1.00  0.00           H  
HETATM   23  H2  UNL     1      -3.487   2.551  -0.589  1.00  0.00           H  
HETATM   24  H3  UNL     1      -5.157   1.231   0.587  1.00  0.00           H  
HETATM   25  H4  UNL     1      -4.527  -1.008   1.434  1.00  0.00           H  
HETATM   26  H5  UNL     1      -2.970  -2.668   1.773  1.00  0.00           H  
HETATM   27  H6  UNL     1      -0.684  -3.563   1.563  1.00  0.00           H  
HETATM   28  H7  UNL     1       0.999  -2.212   0.327  1.00  0.00           H  
HETATM   29  H8  UNL     1       0.548   0.349  -1.789  1.00  0.00           H  
HETATM   30  H9  UNL     1       1.645  -0.378   1.621  1.00  0.00           H  
HETATM   31  H10 UNL     1       3.931  -0.667   2.329  1.00  0.00           H  
HETATM   32  H11 UNL     1       5.695  -0.635   0.599  1.00  0.00           H  
HETATM   33  H12 UNL     1       5.176  -0.334  -1.771  1.00  0.00           H  
HETATM   34  H13 UNL     1       2.828  -0.052  -2.481  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   22
CONECT    5    6    6   21
CONECT    6    7   23
CONECT    7    8    8   24
CONECT    8    9   25
CONECT    9   10   10   21
CONECT   10   11   26
CONECT   11   12   12   27
CONECT   12   13   28
CONECT   13   14   21   21
CONECT   14   15   29
CONECT   15   16   16   20
CONECT   16   17   30
CONECT   17   18   18   31
CONECT   18   19   32
CONECT   19   20   20   33
CONECT   20   34
END

HMDB0061854
     RDKit          3D
8-Anilino-1-naphthalene sulfonate
 34 36  0  0  0  0  0  0  0  0999 V2000
    0.4440    2.5584   -0.5605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7858    2.1791   -1.2691 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.6866    1.9957   -2.7656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097    3.7222   -1.3479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907    1.1459   -0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2174    1.5713   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1553    0.8187    0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8018   -0.4129    0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5495   -0.8643    0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258   -2.0777    1.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9601   -2.5896    1.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180   -1.8780    0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3098   -0.6028   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6748   -0.0504   -0.9038 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537   -0.2002   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4029   -0.3727    0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7080   -0.5341    1.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6692   -0.5126    0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3571   -0.3418   -1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0524   -0.1864   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5795   -0.1125    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5681    4.1305   -0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4872    2.5507   -0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1575    1.2311    0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5273   -1.0085    1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9697   -2.6677    1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6838   -3.5625    1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9992   -2.2116    0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5482    0.3486   -1.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6445   -0.3778    1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9311   -0.6671    2.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6948   -0.6354    0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1758   -0.3340   -1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8277   -0.0517   -2.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  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  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 13 21  2  0
 21  5  1  0
 21  9  1  0
 20 15  1  0
  4 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 14 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(Phenylamino)-8-naphthalenesulfonic acid	ChEBI
1-ANILINO-8-naphthalene sulfonATE	ChEBI
1-Anilino-8-naphthalenesulfonate	ChEBI
1-Anilino-8-naphthalenesulfonic acid	ChEBI
8-Anilino-1-naphthalene sulfonic acid	ChEBI
8-Anilinonaphthalene-1-sulphonic acid	ChEBI
ANS	ChEBI
1-(Phenylamino)-8-naphthalenesulfonate	Generator
1-(Phenylamino)-8-naphthalenesulphonate	Generator
1-(Phenylamino)-8-naphthalenesulphonic acid	Generator
1-ANILINO-8-naphthalene sulfonic acid	Generator
1-ANILINO-8-naphthalene sulphonate	Generator
1-ANILINO-8-naphthalene sulphonic acid	Generator
1-Anilino-8-naphthalenesulphonate	Generator
1-Anilino-8-naphthalenesulphonic acid	Generator
8-Anilino-1-naphthalene sulphonate	Generator
8-Anilino-1-naphthalene sulphonic acid	Generator
8-Anilinonaphthalene-1-sulfonate	Generator
8-Anilinonaphthalene-1-sulfonic acid	Generator
8-Anilinonaphthalene-1-sulphonate	Generator
1-Anilino-8-naphthalenesulfonate, monoammonium salt, hemihydrate	HMDB
1-Anilino-8-naphthalenesulfonate, monosodium salt	HMDB
1-Anilinonaphthalene-8-sulfonic acid	HMDB
1-Anilino-8-naphthalenesulfonate, magnesium (2:1)	HMDB
1,8-ANS	HMDB
1-Anilino-8-naphthalenesulfonate, 3H-labeled	HMDB
1-Anilino-8-naphthalenesulfonate, ion(1-)	HMDB
1-Anilino-8-naphthalenesulfonate, monoammonium salt	HMDB

Chemical Formula

C₁₆H₁₃NO₃S

Average Molecular Weight

299.344

Monoisotopic Molecular Weight

299.061613977

IUPAC Name

8-(phenylamino)naphthalene-1-sulfonic acid

Traditional Name

phenyl-peri acid

CAS Registry Number

82-76-8

SMILES

OS(=O)(=O)C1=C2C(NC3=CC=CC=C3)=CC=CC2=CC=C1

InChI Identifier

InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)

InChI Key

FWEOQOXTVHGIFQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthalene sulfonic acids and derivatives

Direct Parent

1-naphthalene sulfonates

Alternative Parents

Substituents

1-naphthalene sulfonate
1-naphthalene sulfonic acid or derivatives
Arylsulfonic acid or derivatives
1-sulfo,2-unsubstituted aromatic compound
Aniline or substituted anilines
Monocyclic benzene moiety
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Organosulfonic acid
Secondary amine
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organosulfur compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

naphthalenesulfonic acid (CHEBI:39708 )
aminonaphthalene (CHEBI:39708 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Saliva (HMDB: HMDB0061854)

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
Water Solubility	0.015 g/L	ALOGPS
logP	1.54	ALOGPS
logP	2.11	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-0.083	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.4 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	81.62 m³·mol⁻¹	ChemAxon
Polarizability	30.34 Å³	ChemAxon
Number of Rings	3	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
DarkChem	[M+H]+	168.247	31661259
DarkChem	[M-H]-	165.624	31661259
DeepCCS	[M+H]+	169.184	30932474
DeepCCS	[M-H]-	166.826	30932474
DeepCCS	[M-2H]-	200.397	30932474
DeepCCS	[M+Na]+	175.624	30932474
AllCCS	[M+H]+	167.8	32859911
AllCCS	[M+H-H2O]+	164.3	32859911
AllCCS	[M+NH4]+	171.1	32859911
AllCCS	[M+Na]+	172.0	32859911
AllCCS	[M-H]-	165.0	32859911
AllCCS	[M+Na-2H]-	164.1	32859911
AllCCS	[M+HCOO]-	163.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8-Anilino-1-naphthalene sulfonate	OS(=O)(=O)C1=C2C(NC3=CC=CC=C3)=CC=CC2=CC=C1	4499.9	Standard polar	33892256
8-Anilino-1-naphthalene sulfonate	OS(=O)(=O)C1=C2C(NC3=CC=CC=C3)=CC=CC2=CC=C1	2604.9	Standard non polar	33892256
8-Anilino-1-naphthalene sulfonate	OS(=O)(=O)C1=C2C(NC3=CC=CC=C3)=CC=CC2=CC=C1	2972.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
8-Anilino-1-naphthalene sulfonate,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC=CC2=CC=CC(NC3=CC=CC=C3)=C12	2769.2	Semi standard non polar	33892256
8-Anilino-1-naphthalene sulfonate,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC=CC2=CC=CC(NC3=CC=CC=C3)=C12	2654.3	Standard non polar	33892256
8-Anilino-1-naphthalene sulfonate,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC=CC2=CC=CC(NC3=CC=CC=C3)=C12	3865.9	Standard polar	33892256
8-Anilino-1-naphthalene sulfonate,1TMS,isomer #2	C[Si](C)(C)N(C1=CC=CC=C1)C1=CC=CC2=CC=CC(S(=O)(=O)O)=C12	2720.2	Semi standard non polar	33892256
8-Anilino-1-naphthalene sulfonate,1TMS,isomer #2	C[Si](C)(C)N(C1=CC=CC=C1)C1=CC=CC2=CC=CC(S(=O)(=O)O)=C12	2643.0	Standard non polar	33892256
8-Anilino-1-naphthalene sulfonate,1TMS,isomer #2	C[Si](C)(C)N(C1=CC=CC=C1)C1=CC=CC2=CC=CC(S(=O)(=O)O)=C12	3744.3	Standard polar	33892256
8-Anilino-1-naphthalene sulfonate,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC=CC2=CC=CC(N(C3=CC=CC=C3)[Si](C)(C)C)=C12	2663.6	Semi standard non polar	33892256
8-Anilino-1-naphthalene sulfonate,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC=CC2=CC=CC(N(C3=CC=CC=C3)[Si](C)(C)C)=C12	2696.2	Standard non polar	33892256
8-Anilino-1-naphthalene sulfonate,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC=CC2=CC=CC(N(C3=CC=CC=C3)[Si](C)(C)C)=C12	3462.4	Standard polar	33892256
8-Anilino-1-naphthalene sulfonate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=CC2=CC=CC(NC3=CC=CC=C3)=C12	3017.1	Semi standard non polar	33892256
8-Anilino-1-naphthalene sulfonate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=CC2=CC=CC(NC3=CC=CC=C3)=C12	2892.2	Standard non polar	33892256
8-Anilino-1-naphthalene sulfonate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=CC2=CC=CC(NC3=CC=CC=C3)=C12	3863.0	Standard polar	33892256
8-Anilino-1-naphthalene sulfonate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1)C1=CC=CC2=CC=CC(S(=O)(=O)O)=C12	2954.3	Semi standard non polar	33892256
8-Anilino-1-naphthalene sulfonate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1)C1=CC=CC2=CC=CC(S(=O)(=O)O)=C12	2835.2	Standard non polar	33892256
8-Anilino-1-naphthalene sulfonate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1)C1=CC=CC2=CC=CC(S(=O)(=O)O)=C12	3747.2	Standard polar	33892256
8-Anilino-1-naphthalene sulfonate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=CC2=CC=CC(N(C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=C12	3117.5	Semi standard non polar	33892256
8-Anilino-1-naphthalene sulfonate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=CC2=CC=CC(N(C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=C12	3161.8	Standard non polar	33892256
8-Anilino-1-naphthalene sulfonate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=CC2=CC=CC(N(C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=C12	3506.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Anilino-1-naphthalene sulfonate GC-MS (Non-derivatized) - 70eV, Positive	splash10-000y-3390000000-88bf291ae990c371c011	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Anilino-1-naphthalene sulfonate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 8-Anilino-1-naphthalene sulfonate LC-ESI-QQ , negative-QTOF	splash10-0002-0090000000-d8b40286eee5cab4c11e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 8-Anilino-1-naphthalene sulfonate LC-ESI-QQ , negative-QTOF	splash10-0002-0090000000-951fefb571a3261b6f30	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 8-Anilino-1-naphthalene sulfonate LC-ESI-QQ , negative-QTOF	splash10-0002-1090000000-219da52d66dd8e9128c8	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 8-Anilino-1-naphthalene sulfonate LC-ESI-QQ , negative-QTOF	splash10-001j-5090000000-afe8d593924605ca15cb	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 8-Anilino-1-naphthalene sulfonate LC-ESI-QQ , negative-QTOF	splash10-004i-9220000000-0a72c42bfb56dc661288	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 8-Anilino-1-naphthalene sulfonate 40V, Negative-QTOF	splash10-004i-9120000000-49ab342d332f7b088a38	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 8-Anilino-1-naphthalene sulfonate 40V, Positive-QTOF	splash10-014i-0090000000-cb53ca7d81dab90dceb7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 8-Anilino-1-naphthalene sulfonate 20V, Positive-QTOF	splash10-014i-0090000000-35dcc13181af8154cb63	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 8-Anilino-1-naphthalene sulfonate 10V, Negative-QTOF	splash10-0002-0090000000-7010f9c284b96f889a8a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 8-Anilino-1-naphthalene sulfonate 20V, Negative-QTOF	splash10-0002-1090000000-b60326b535948e4c67b8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 8-Anilino-1-naphthalene sulfonate 10V, Positive-QTOF	splash10-0gb9-0095000000-bacff9c33bc38bfe19ce	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 8-Anilino-1-naphthalene sulfonate 40V, Positive-QTOF	splash10-014i-0090000000-6b3fa801747394e80da2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 8-Anilino-1-naphthalene sulfonate 10V, Positive-QTOF	splash10-0gb9-0095000000-d6829efd0dbfe398f3f2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 8-Anilino-1-naphthalene sulfonate 20V, Positive-QTOF	splash10-014i-0090000000-2243e9165c2c2b560ede	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Anilino-1-naphthalene sulfonate 10V, Positive-QTOF	splash10-0udi-0039000000-cbf68748c3713dfbef7c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Anilino-1-naphthalene sulfonate 20V, Positive-QTOF	splash10-0gb9-0095000000-876cf3d641e4dd0e2fba	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Anilino-1-naphthalene sulfonate 40V, Positive-QTOF	splash10-014i-1490000000-3e3595c9f27e0d200309	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Anilino-1-naphthalene sulfonate 10V, Negative-QTOF	splash10-0002-1090000000-485889805cfc11ca0b2c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Anilino-1-naphthalene sulfonate 20V, Negative-QTOF	splash10-00l2-2090000000-a491439ef8aaa662eba6	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Anilino-1-naphthalene sulfonate 40V, Negative-QTOF	splash10-001i-9020000000-69e86931935af599af0b	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Anilino-1-naphthalene sulfonate 10V, Negative-QTOF	splash10-0002-0090000000-11113b918b7abb99642b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Anilino-1-naphthalene sulfonate 20V, Negative-QTOF	splash10-0002-0090000000-11113b918b7abb99642b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Anilino-1-naphthalene sulfonate 40V, Negative-QTOF	splash10-014i-0970000000-cef34ff6f9a54d4b7569	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Anilino-1-naphthalene sulfonate 10V, Positive-QTOF	splash10-0udi-0009000000-d2cc5186d759fb153f2e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Anilino-1-naphthalene sulfonate 20V, Positive-QTOF	splash10-0uxr-0096000000-6d2fcf31ea61bde19a44	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Saliva	Detected and Quantified	0.330 +/- 0.182 uM	Adult (>18 years old)	Male	Normal	Sugimoto et al. (...	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB04474

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C11326

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

8-Anilinonaphthalene-1-sulfonic_acid

METLIN ID

Not Available

PubChem Compound

1369

PDB ID

Not Available

ChEBI ID

39708

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

Lewin M, Saccomani G, Schackmann R, Sachs G: Use of 1-anilino-8-naphthalene-sulfonate as a probe of gastric vesicle transport. J Membr Biol. 1977 Apr 22;32(3-4):301-18. [PubMed:17006 ]
Stiborova M, Lapka R, Leblova S: The bonding of 8-anilino-1-naphthalene sulfonate to rape (Brassica napus) alcohol dehydrogenase. FEBS Lett. 1979 Aug 15;104(2):309-12. [PubMed:477994 ]
Mantsala P, Lang M: 1 Anilino-8-naphthalene sulfonate and n-phenyl-1-naphthylamine as the indicators of bacterial thermosensitivity. FEBS Lett. 1973 Nov 1;36(3):265-7. [PubMed:4202820 ]
Vanderkooi J, Martonosi A: Sarcoplasmic reticulum. 8. Use of 8-anilino-1-naphthalene sulfonate as conformational probe on biological membranes. Arch Biochem Biophys. 1969 Aug;133(1):153-63. [PubMed:4309361 ]
Vanderkooi JM, Martonosi A: Sarcoplasmic reticulum. XII. The interaction of 8-anilino-1-naphthalene sulfonate with skeletal muscle microsomes. Arch Biochem Biophys. 1971 May;144(1):87-98. [PubMed:4330132 ]
Nakatani H, Haga M, Hiromi K: Kinetic studies on binding of bovine serum albumin with 1-anilino-8-naphthalene sulfonate. FEBS Lett. 1974 Aug 1;43(3):293-6. [PubMed:4472167 ]
Nagradova NK, Asryants RA, Ivanov MV: Interaction of 1-anilino-8-naphthalene sulfonate with yeast glyceraldehyde-3-phosphate dehydrogenase. Experientia. 1971 Oct 15;27(10):1169-70. [PubMed:5127865 ]
Nerli B, Pico G: Influence of the medium conditions on the 1-anilino-8-naphthalene sulfonate-bovine serum albumin binding. Arch Int Physiol Biochim Biophys. 1994 Jan-Feb;102(1):5-8. [PubMed:7516732 ]
Gabellieri E, Strambini GB: Perturbation of protein tertiary structure in frozen solutions revealed by 1-anilino-8-naphthalene sulfonate fluorescence. Biophys J. 2003 Nov;85(5):3214-20. [PubMed:14581221 ]

Showing metabocard for 8-Anilino-1-naphthalene sulfonate (HMDB0061854)

MOL for HMDB0061854 (8-Anilino-1-naphthalene sulfonate)

3D MOL for HMDB0061854 (8-Anilino-1-naphthalene sulfonate)

3D SDF for HMDB0061854 (8-Anilino-1-naphthalene sulfonate)

3D-SDF for HMDB0061854 (8-Anilino-1-naphthalene sulfonate)

PDB for HMDB0061854 (8-Anilino-1-naphthalene sulfonate)

3D PDB for HMDB0061854 (8-Anilino-1-naphthalene sulfonate)

SMILES for HMDB0061854 (8-Anilino-1-naphthalene sulfonate)

INCHI for HMDB0061854 (8-Anilino-1-naphthalene sulfonate)

Structure for HMDB0061854 (8-Anilino-1-naphthalene sulfonate)

3D Structure for HMDB0061854 (8-Anilino-1-naphthalene sulfonate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra