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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:37:47 UTC

Update Date

2021-09-26 22:57:25 UTC

HMDB ID

HMDB0247626

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid

Description

4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-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 4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-amino-5-hydroxy-2,7-naphthalenedisulfonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Amino-5-hydroxy-2,7-naphthalenedisulfonic 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

HMDB0247626
     RDKit          3D
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid
 29 30  0  0  0  0  0  0  0  0999 V2000
   -1.1095   -2.9072    0.5259 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1466   -1.4864    0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2582   -0.7465    0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2816    0.6282    0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6378    1.6110    1.1444 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.4523    1.0039    2.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1061    2.9256    1.6910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6637    1.9053   -0.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1273    1.2481    0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0111    0.5345   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1540    1.1754   -0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052    0.5070   -0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7254    1.3797   -1.4102 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.4660    0.4385   -2.3431 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927    2.5713   -2.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7410    1.7778   -0.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2799   -0.8701   -0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1414   -1.5559   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1148   -2.9359   -0.2482 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103   -0.8487    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -3.3518    1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1563   -3.5145   -0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1529   -1.2412    1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3546    1.2050   -0.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0544    2.3366    0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1571    2.2497   -0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0969    0.9208    0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1654   -1.4186   -1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8724   -3.5416   -0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  4  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 12 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20  2  1  0
 20 10  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  8 24  1  0
  9 25  1  0
 11 26  1  0
 16 27  1  0
 17 28  1  0
 19 29  1  0
M  END


  Mrv1652306031608062D          

 20 21  0  0  0  0            999 V2000
    2.8579    0.0000    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
    3.5724   -1.2375    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    2.8579   -1.6500    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  2  2  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 19  6  1  0  0  0  0
 19 13  1  0  0  0  0
 19 14  2  0  0  0  0
 19 15  2  0  0  0  0
 20  7  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  2  0  0  0  0
 20 18  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247626

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=C2C(O)=CC(=CC2=CC(=C1)S(O)(=O)=O)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H9NO7S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18)

> <INCHI_KEY>
APRRQJCCBSJQOQ-UHFFFAOYSA-N

> <FORMULA>
C10H9NO7S2

> <MOLECULAR_WEIGHT>
319.3

> <EXACT_MASS>
318.982043982

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
28.10612456002699

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-5-hydroxynaphthalene-2,7-disulfonic acid

> <ALOGPS_LOGP>
-2.03

> <JCHEM_LOGP>
-2.2283958747548094

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.6627367927463768

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.740429596431471

> <JCHEM_PKA_STRONGEST_BASIC>
2.182573505174626

> <JCHEM_POLAR_SURFACE_AREA>
154.99

> <JCHEM_REFRACTIVITY>
70.4345

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-5-hydroxynaphthalene-2,7-disulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247626
     RDKit          3D
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid
 29 30  0  0  0  0  0  0  0  0999 V2000
   -1.1095   -2.9072    0.5259 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1466   -1.4864    0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2582   -0.7465    0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2816    0.6282    0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6378    1.6110    1.1444 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.4523    1.0039    2.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1061    2.9256    1.6910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6637    1.9053   -0.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1273    1.2481    0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0111    0.5345   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1540    1.1754   -0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052    0.5070   -0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7254    1.3797   -1.4102 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.4660    0.4385   -2.3431 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927    2.5713   -2.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7410    1.7778   -0.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2799   -0.8701   -0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1414   -1.5559   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1148   -2.9359   -0.2482 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103   -0.8487    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -3.3518    1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1563   -3.5145   -0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1529   -1.2412    1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3546    1.2050   -0.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0544    2.3366    0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1571    2.2497   -0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0969    0.9208    0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1654   -1.4186   -1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8724   -3.5416   -0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  4  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 12 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20  2  1  0
 20 10  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  8 24  1  0
  9 25  1  0
 11 26  1  0
 16 27  1  0
 17 28  1  0
 19 29  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       5.335  -4.620   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       9.336   0.770   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       7.232   1.334   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       8.772  -1.334   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.334   0.770   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.770   1.334   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -0.770  -1.334   0.000  0.00  0.00           O+0
HETATM   19  S   UNK     0       8.002  -0.000   0.000  0.00  0.00           S+0
HETATM   20  S   UNK     0       0.000  -0.000   0.000  0.00  0.00           S+0
CONECT    1    5    6                                                       
CONECT    2    5    7                                                       
CONECT    3    6    8                                                       
CONECT    4    7    9                                                       
CONECT    5    1    2   10                                                  
CONECT    6    1    3   19                                                  
CONECT    7    2    4   20                                                  
CONECT    8    3   10   11                                                  
CONECT    9    4   10   12                                                  
CONECT   10    5    8    9                                                  
CONECT   11    8                                                            
CONECT   12    9                                                            
CONECT   13   19                                                            
CONECT   14   19                                                            
CONECT   15   19                                                            
CONECT   16   20                                                            
CONECT   17   20                                                            
CONECT   18   20                                                            
CONECT   19    6   13   14   15                                             
CONECT   20    7   16   17   18                                             
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0247626
HETATM    1  N1  UNL     1      -1.109  -2.907   0.526  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.147  -1.486   0.456  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.258  -0.746   0.801  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.282   0.628   0.729  1.00  0.00           C  
HETATM    5  S1  UNL     1      -3.638   1.611   1.144  1.00  0.00           S  
HETATM    6  O1  UNL     1      -4.452   1.004   2.269  1.00  0.00           O  
HETATM    7  O2  UNL     1      -3.106   2.926   1.691  1.00  0.00           O  
HETATM    8  O3  UNL     1      -4.664   1.905  -0.140  1.00  0.00           O  
HETATM    9  C4  UNL     1      -1.127   1.248   0.290  1.00  0.00           C  
HETATM   10  C5  UNL     1       0.011   0.534  -0.065  1.00  0.00           C  
HETATM   11  C6  UNL     1       1.154   1.175  -0.501  1.00  0.00           C  
HETATM   12  C7  UNL     1       2.305   0.507  -0.864  1.00  0.00           C  
HETATM   13  S2  UNL     1       3.725   1.380  -1.410  1.00  0.00           S  
HETATM   14  O4  UNL     1       4.466   0.439  -2.343  1.00  0.00           O  
HETATM   15  O5  UNL     1       3.293   2.571  -2.197  1.00  0.00           O  
HETATM   16  O6  UNL     1       4.741   1.778  -0.157  1.00  0.00           O  
HETATM   17  C8  UNL     1       2.280  -0.870  -0.775  1.00  0.00           C  
HETATM   18  C9  UNL     1       1.141  -1.556  -0.338  1.00  0.00           C  
HETATM   19  O7  UNL     1       1.115  -2.936  -0.248  1.00  0.00           O  
HETATM   20  C10 UNL     1       0.010  -0.849   0.015  1.00  0.00           C  
HETATM   21  H1  UNL     1      -1.032  -3.352   1.467  1.00  0.00           H  
HETATM   22  H2  UNL     1      -1.156  -3.515  -0.324  1.00  0.00           H  
HETATM   23  H3  UNL     1      -3.153  -1.241   1.142  1.00  0.00           H  
HETATM   24  H4  UNL     1      -5.355   1.205  -0.250  1.00  0.00           H  
HETATM   25  H5  UNL     1      -1.054   2.337   0.201  1.00  0.00           H  
HETATM   26  H6  UNL     1       1.157   2.250  -0.565  1.00  0.00           H  
HETATM   27  H7  UNL     1       5.097   0.921   0.218  1.00  0.00           H  
HETATM   28  H8  UNL     1       3.165  -1.419  -1.052  1.00  0.00           H  
HETATM   29  H9  UNL     1       1.872  -3.542  -0.477  1.00  0.00           H  
CONECT    1    2   21   22
CONECT    2    3    3   20
CONECT    3    4   23
CONECT    4    5    9    9
CONECT    5    6    6    7    7
CONECT    5    8
CONECT    8   24
CONECT    9   10   25
CONECT   10   11   11   20
CONECT   11   12   26
CONECT   12   13   17   17
CONECT   13   14   14   15   15
CONECT   13   16
CONECT   16   27
CONECT   17   18   28
CONECT   18   19   20   20
CONECT   19   29
END

HMDB0247626
     RDKit          3D
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid
 29 30  0  0  0  0  0  0  0  0999 V2000
   -1.1095   -2.9072    0.5259 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1466   -1.4864    0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2582   -0.7465    0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2816    0.6282    0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6378    1.6110    1.1444 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.4523    1.0039    2.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1061    2.9256    1.6910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6637    1.9053   -0.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1273    1.2481    0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0111    0.5345   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1540    1.1754   -0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052    0.5070   -0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7254    1.3797   -1.4102 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.4660    0.4385   -2.3431 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927    2.5713   -2.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7410    1.7778   -0.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2799   -0.8701   -0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1414   -1.5559   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1148   -2.9359   -0.2482 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103   -0.8487    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -3.3518    1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1563   -3.5145   -0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1529   -1.2412    1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3546    1.2050   -0.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0544    2.3366    0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1571    2.2497   -0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0969    0.9208    0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1654   -1.4186   -1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8724   -3.5416   -0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  4  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 12 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20  2  1  0
 20 10  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  8 24  1  0
  9 25  1  0
 11 26  1  0
 16 27  1  0
 17 28  1  0
 19 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-Amino-5-hydroxy-2,7-naphthalenedisulfonate	Generator
4-Amino-5-hydroxy-2,7-naphthalenedisulphonate	Generator
4-Amino-5-hydroxy-2,7-naphthalenedisulphonic acid	Generator
4-Amino-5-hydroxynaphthalene-2,7-disulfonate	HMDB
4-Amino-5-hydroxynaphthalene-2,7-disulphonate	HMDB
4-Amino-5-hydroxynaphthalene-2,7-disulphonic acid	HMDB

Chemical Formula

C₁₀H₉NO₇S₂

Average Molecular Weight

319.3

Monoisotopic Molecular Weight

318.982043982

IUPAC Name

4-amino-5-hydroxynaphthalene-2,7-disulfonic acid

Traditional Name

4-amino-5-hydroxynaphthalene-2,7-disulfonic acid

CAS Registry Number

Not Available

SMILES

NC1=C2C(O)=CC(=CC2=CC(=C1)S(O)(=O)=O)S(O)(=O)=O

InChI Identifier

InChI=1S/C10H9NO7S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18)

InChI Key

APRRQJCCBSJQOQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-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

2-naphthalene sulfonates

Alternative Parents

Substituents

2-naphthalene sulfonate
2-naphthalene sulfonic acid or derivatives
1-naphthol
Arylsulfonic acid or derivatives
1-sulfo,2-unsubstituted aromatic compound
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	-2	ALOGPS
logP	-2.2	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	-3.7	ChemAxon
pKa (Strongest Basic)	2.18	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	154.99 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	70.43 m³·mol⁻¹	ChemAxon
Polarizability	28.11 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	163.58	30932474
DeepCCS	[M-H]-	161.222	30932474
DeepCCS	[M-2H]-	194.108	30932474
DeepCCS	[M+Na]+	169.673	30932474
AllCCS	[M+H]+	167.3	32859911
AllCCS	[M+H-H2O]+	164.0	32859911
AllCCS	[M+NH4]+	170.4	32859911
AllCCS	[M+Na]+	171.2	32859911
AllCCS	[M-H]-	157.4	32859911
AllCCS	[M+Na-2H]-	157.2	32859911
AllCCS	[M+HCOO]-	157.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.5198 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.57 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	502.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	288.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	51.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	173.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	46.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	276.4 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	244.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	960.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	632.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	48.9 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	753.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	176.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	303.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	693.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	601.9 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	513.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid	NC1=C2C(O)=CC(=CC2=CC(=C1)S(O)(=O)=O)S(O)(=O)=O	5106.0	Standard polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid	NC1=C2C(O)=CC(=CC2=CC(=C1)S(O)(=O)=O)S(O)(=O)=O	2096.1	Standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid	NC1=C2C(O)=CC(=CC2=CC(=C1)S(O)(=O)=O)S(O)(=O)=O	3419.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,2TMS,isomer #1	C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(N)=C12	3157.6	Semi standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,2TMS,isomer #1	C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(N)=C12	3147.0	Standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,2TMS,isomer #1	C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(N)=C12	4587.1	Standard polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,2TMS,isomer #2	C[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(N)=C12	3147.2	Semi standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,2TMS,isomer #2	C[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(N)=C12	3144.8	Standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,2TMS,isomer #2	C[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(N)=C12	4591.9	Standard polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,2TMS,isomer #3	C[Si](C)(C)NC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(O[Si](C)(C)C)=C12	3239.8	Semi standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,2TMS,isomer #3	C[Si](C)(C)NC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(O[Si](C)(C)C)=C12	3202.2	Standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,2TMS,isomer #3	C[Si](C)(C)NC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(O[Si](C)(C)C)=C12	4389.6	Standard polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,2TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)C1=CC(N)=C2C(O)=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=C1	3130.0	Semi standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,2TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)C1=CC(N)=C2C(O)=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=C1	3073.4	Standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,2TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)C1=CC(N)=C2C(O)=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=C1	4524.8	Standard polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,2TMS,isomer #5	C[Si](C)(C)NC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(O)=C12	3205.5	Semi standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,2TMS,isomer #5	C[Si](C)(C)NC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(O)=C12	3165.1	Standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,2TMS,isomer #5	C[Si](C)(C)NC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(O)=C12	4325.6	Standard polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,2TMS,isomer #6	C[Si](C)(C)NC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(O)=C12	3207.8	Semi standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,2TMS,isomer #6	C[Si](C)(C)NC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(O)=C12	3164.6	Standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,2TMS,isomer #6	C[Si](C)(C)NC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(O)=C12	4327.4	Standard polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,2TMS,isomer #7	C[Si](C)(C)N(C1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(O)=C12)[Si](C)(C)C	3180.8	Semi standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,2TMS,isomer #7	C[Si](C)(C)N(C1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(O)=C12)[Si](C)(C)C	3243.6	Standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,2TMS,isomer #7	C[Si](C)(C)N(C1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(O)=C12)[Si](C)(C)C	4535.8	Standard polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,3TMS,isomer #1	C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(N)=C12	3120.9	Semi standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,3TMS,isomer #1	C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(N)=C12	3206.5	Standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,3TMS,isomer #1	C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(N)=C12	4190.9	Standard polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,3TMS,isomer #2	C[Si](C)(C)NC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C12	3193.9	Semi standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,3TMS,isomer #2	C[Si](C)(C)NC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C12	3281.8	Standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,3TMS,isomer #2	C[Si](C)(C)NC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C12	3946.2	Standard polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,3TMS,isomer #3	C[Si](C)(C)NC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(O[Si](C)(C)C)=C12	3193.1	Semi standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,3TMS,isomer #3	C[Si](C)(C)NC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(O[Si](C)(C)C)=C12	3280.9	Standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,3TMS,isomer #3	C[Si](C)(C)NC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(O[Si](C)(C)C)=C12	3949.2	Standard polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,3TMS,isomer #4	C[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(N([Si](C)(C)C)[Si](C)(C)C)=C12	3174.3	Semi standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,3TMS,isomer #4	C[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(N([Si](C)(C)C)[Si](C)(C)C)=C12	3342.2	Standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,3TMS,isomer #4	C[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(N([Si](C)(C)C)[Si](C)(C)C)=C12	4091.4	Standard polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,3TMS,isomer #5	C[Si](C)(C)NC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(O)=C12	3106.2	Semi standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,3TMS,isomer #5	C[Si](C)(C)NC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(O)=C12	3246.7	Standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,3TMS,isomer #5	C[Si](C)(C)NC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(O)=C12	3922.0	Standard polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,3TMS,isomer #6	C[Si](C)(C)OS(=O)(=O)C1=CC(N([Si](C)(C)C)[Si](C)(C)C)=C2C(O)=CC(S(=O)(=O)O)=CC2=C1	3116.7	Semi standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,3TMS,isomer #6	C[Si](C)(C)OS(=O)(=O)C1=CC(N([Si](C)(C)C)[Si](C)(C)C)=C2C(O)=CC(S(=O)(=O)O)=CC2=C1	3362.9	Standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,3TMS,isomer #6	C[Si](C)(C)OS(=O)(=O)C1=CC(N([Si](C)(C)C)[Si](C)(C)C)=C2C(O)=CC(S(=O)(=O)O)=CC2=C1	4046.1	Standard polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,3TMS,isomer #7	C[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N([Si](C)(C)C)[Si](C)(C)C)=CC(S(=O)(=O)O)=CC2=C1	3100.7	Semi standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,3TMS,isomer #7	C[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N([Si](C)(C)C)[Si](C)(C)C)=CC(S(=O)(=O)O)=CC2=C1	3363.9	Standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,3TMS,isomer #7	C[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N([Si](C)(C)C)[Si](C)(C)C)=CC(S(=O)(=O)O)=CC2=C1	4048.0	Standard polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,4TMS,isomer #1	C[Si](C)(C)NC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C12	3140.3	Semi standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,4TMS,isomer #1	C[Si](C)(C)NC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C12	3364.1	Standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,4TMS,isomer #1	C[Si](C)(C)NC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C12	3674.6	Standard polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,4TMS,isomer #2	C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(N([Si](C)(C)C)[Si](C)(C)C)=C12	3112.0	Semi standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,4TMS,isomer #2	C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(N([Si](C)(C)C)[Si](C)(C)C)=C12	3472.8	Standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,4TMS,isomer #2	C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(N([Si](C)(C)C)[Si](C)(C)C)=C12	3743.4	Standard polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,4TMS,isomer #3	C[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(N([Si](C)(C)C)[Si](C)(C)C)=C12	3110.6	Semi standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,4TMS,isomer #3	C[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(N([Si](C)(C)C)[Si](C)(C)C)=C12	3473.4	Standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,4TMS,isomer #3	C[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(N([Si](C)(C)C)[Si](C)(C)C)=C12	3746.7	Standard polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,4TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N([Si](C)(C)C)[Si](C)(C)C)=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=C1	3024.1	Semi standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,4TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N([Si](C)(C)C)[Si](C)(C)C)=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=C1	3462.8	Standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,4TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N([Si](C)(C)C)[Si](C)(C)C)=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=C1	3742.7	Standard polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,5TMS,isomer #1	C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(N([Si](C)(C)C)[Si](C)(C)C)=C12	3068.1	Semi standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,5TMS,isomer #1	C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(N([Si](C)(C)C)[Si](C)(C)C)=C12	3563.0	Standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,5TMS,isomer #1	C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(N([Si](C)(C)C)[Si](C)(C)C)=C12	3553.7	Standard polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(N)=C12	3653.0	Semi standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(N)=C12	3679.3	Standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(N)=C12	4498.2	Standard polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(N)=C12	3645.9	Semi standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(N)=C12	3678.4	Standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(N)=C12	4504.9	Standard polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C12	3715.0	Semi standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C12	3691.5	Standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C12	4340.0	Standard polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N)=C2C(O)=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=C1	3663.8	Semi standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N)=C2C(O)=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=C1	3663.4	Standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N)=C2C(O)=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=C1	4412.6	Standard polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(O)=C12	3694.3	Semi standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(O)=C12	3709.5	Standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(O)=C12	4264.0	Standard polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C12	3688.5	Semi standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C12	3709.1	Standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C12	4265.2	Standard polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(O)=C12)[Si](C)(C)C(C)(C)C	3609.8	Semi standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(O)=C12)[Si](C)(C)C(C)(C)C	3731.7	Standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(O)=C12)[Si](C)(C)C(C)(C)C	4418.0	Standard polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(N)=C12	3842.2	Semi standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(N)=C12	4070.8	Standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(N)=C12	4193.9	Standard polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C12	3879.4	Semi standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C12	4091.9	Standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C12	4031.5	Standard polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C12	3878.1	Semi standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C12	4091.1	Standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C12	4034.3	Standard polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12	3804.0	Semi standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12	4031.7	Standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12	4117.3	Standard polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C12	3886.9	Semi standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C12	4117.7	Standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C12	3982.0	Standard polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C(O)=CC(S(=O)(=O)O)=CC2=C1	3790.3	Semi standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C(O)=CC(S(=O)(=O)O)=CC2=C1	4158.4	Standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C(O)=CC(S(=O)(=O)O)=CC2=C1	4061.1	Standard polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(S(=O)(=O)O)=CC2=C1	3774.1	Semi standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(S(=O)(=O)O)=CC2=C1	4158.3	Standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(S(=O)(=O)O)=CC2=C1	4062.2	Standard polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C12	4068.3	Semi standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C12	4479.3	Standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C12	3862.8	Standard polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12	3971.2	Semi standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12	4501.0	Standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12	3888.8	Standard polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12	3980.3	Semi standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12	4500.8	Standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12	3892.5	Standard polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=C1	3937.9	Semi standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=C1	4576.4	Standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=C1	3864.6	Standard polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12	4140.0	Semi standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12	4888.5	Standard non polar	33892256
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12	3790.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-1192000000-b387871c24b9aba08f36	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid GC-MS (TBDMS_1_4) - 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 - 4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid 10V, Positive-QTOF	splash10-0uxr-0019000000-05dc8d7fb54cfd02323f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid 20V, Positive-QTOF	splash10-0f79-0097000000-38c362ca54523f4b1af0	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid 40V, Positive-QTOF	splash10-00du-5290000000-1b8c35efb2282914cc1e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid 10V, Negative-QTOF	splash10-014i-0009000000-1ebf8c06731dafec6026	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid 20V, Negative-QTOF	splash10-014i-2039000000-4467c3c9bea1a84ba26b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid 40V, Negative-QTOF	splash10-001i-9230000000-d20513cf69436c0cb120	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid 10V, Positive-QTOF	splash10-0gb9-0019000000-7380b166e36654f5a89f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid 20V, Positive-QTOF	splash10-014i-0049000000-3f495632b5444624803f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid 40V, Positive-QTOF	splash10-0239-1890000000-9b79bce9075aa17619d6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid 10V, Negative-QTOF	splash10-014i-0009000000-448c3fa37ce4166b87f9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid 20V, Negative-QTOF	splash10-014i-0009000000-448c3fa37ce4166b87f9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid 40V, Negative-QTOF	splash10-00lr-5921000000-6b9f50fa478f0990154b	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

6742

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7009

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 4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid (HMDB0247626)

MOL for HMDB0247626 (4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid)

3D MOL for HMDB0247626 (4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid)

3D SDF for HMDB0247626 (4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid)

3D-SDF for HMDB0247626 (4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid)

PDB for HMDB0247626 (4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid)

3D PDB for HMDB0247626 (4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid)

SMILES for HMDB0247626 (4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid)

INCHI for HMDB0247626 (4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid)

Structure for HMDB0247626 (4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid)

3D Structure for HMDB0247626 (4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra