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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:05:50 UTC

Update Date

2022-03-07 02:53:41 UTC

HMDB ID

HMDB0033381

Secondary Accession Numbers

HMDB33381

Metabolite Identification

Common Name

5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid

Description

5-Amino-4-hydroxy-3-(phenylazo)-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 5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid.

Structure

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


  Mrv0541 05061307052D          

 28 30  0  0  0  0            999 V2000
    3.3682   -2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682   -1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6537   -2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6537   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9393   -2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9393   -1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331   -1.1786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -1.1786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -0.3536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041   -1.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7765    1.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6495    2.0109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4745    0.5820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9393    1.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6373    0.5820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123    2.0109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0620    1.2964    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248    1.2964    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13  7  2  0  0  0  0
 14  9  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 12  1  0  0  0  0
 18 10  1  0  0  0  0
 19 15  1  0  0  0  0
 19 18  2  0  0  0  0
 20 16  1  0  0  0  0
 27 11  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  2  0  0  0  0
 27 23  2  0  0  0  0
 28 13  1  0  0  0  0
 28 24  1  0  0  0  0
 28 25  2  0  0  0  0
 28 26  2  0  0  0  0
M  END

HMDB0033381
     RDKit          3D
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid
 41 43  0  0  0  0  0  0  0  0999 V2000
    2.0434   -2.5219    1.7210 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108   -1.4175    0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9019   -1.2909    0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599   -0.2479    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1992   -0.0765   -0.0065 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.8214   -1.4469    0.0430 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5686    0.5328   -1.3154 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7314    0.8477    1.2851 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    0.6982   -0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2858    0.5569   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5314    1.5352   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1641    1.4170   -0.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8180    2.6615   -1.5832 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.7690    2.0472   -2.5685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5874    3.3988   -0.5003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1425    3.7905   -2.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4240    0.3978   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578    0.3805   -0.0587 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5161   -0.6621    0.2274 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9443   -0.6793    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7270   -1.0780   -0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1138   -1.0859   -0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7569   -0.6923    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9893   -0.2915    1.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6071   -0.2893    1.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3197   -0.5970    0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3625   -1.5548    1.1620 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6964   -0.4961    0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8541   -3.4121    1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8797   -2.5110    2.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5616   -2.0293    1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6043    1.2801    1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0953    1.5199   -0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0006    2.3514   -1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0606    4.7155   -2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2184   -1.3835   -1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7333   -1.3970   -1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8430   -0.6936    0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5208    0.0130    2.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0129    0.0334    2.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1638   -2.3230    1.6585 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  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 17 26  1  0
 26 27  1  0
 26 28  2  0
 28  2  1  0
 28 10  1  0
 25 20  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  8 32  1  0
  9 33  1  0
 11 34  1  0
 16 35  1  0
 21 36  1  0
 22 37  1  0
 23 38  1  0
 24 39  1  0
 25 40  1  0
 27 41  1  0
M  END


  Mrv0541 05061307052D          

 28 30  0  0  0  0            999 V2000
    3.3682   -2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682   -1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6537   -2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6537   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9393   -2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9393   -1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331   -1.1786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -1.1786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -0.3536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041   -1.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7765    1.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6495    2.0109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4745    0.5820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9393    1.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6373    0.5820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123    2.0109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0620    1.2964    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248    1.2964    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13  7  2  0  0  0  0
 14  9  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 12  1  0  0  0  0
 18 10  1  0  0  0  0
 19 15  1  0  0  0  0
 19 18  2  0  0  0  0
 20 16  1  0  0  0  0
 27 11  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  2  0  0  0  0
 27 23  2  0  0  0  0
 28 13  1  0  0  0  0
 28 24  1  0  0  0  0
 28 25  2  0  0  0  0
 28 26  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033381

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=C2C(O)=C(\N=N\C3=CC=CC=C3)C(=CC2=CC(=C1)S(O)(=O)=O)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H13N3O7S2/c17-12-8-11(27(21,22)23)6-9-7-13(28(24,25)26)15(16(20)14(9)12)19-18-10-4-2-1-3-5-10/h1-8,20H,17H2,(H,21,22,23)(H,24,25,26)/b19-18+

> <INCHI_KEY>
UDCKXEFJOHLCKM-VHEBQXMUSA-N

> <FORMULA>
C16H13N3O7S2

> <MOLECULAR_WEIGHT>
423.42

> <EXACT_MASS>
423.019491165

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
39.81010826788114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-amino-4-hydroxy-3-[(E)-2-phenyldiazen-1-yl]naphthalene-2,7-disulfonic acid

> <ALOGPS_LOGP>
-0.89

> <JCHEM_LOGP>
0.29313693444481154

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.827902662490245

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.8939813369782987

> <JCHEM_PKA_STRONGEST_BASIC>
2.036358140831304

> <JCHEM_POLAR_SURFACE_AREA>
179.70999999999998

> <JCHEM_REFRACTIVITY>
104.75349999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-amino-4-hydroxy-3-[(E)-2-phenyldiazen-1-yl]naphthalene-2,7-disulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033381
     RDKit          3D
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid
 41 43  0  0  0  0  0  0  0  0999 V2000
    2.0434   -2.5219    1.7210 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108   -1.4175    0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9019   -1.2909    0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599   -0.2479    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1992   -0.0765   -0.0065 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.8214   -1.4469    0.0430 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5686    0.5328   -1.3154 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7314    0.8477    1.2851 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    0.6982   -0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2858    0.5569   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5314    1.5352   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1641    1.4170   -0.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8180    2.6615   -1.5832 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.7690    2.0472   -2.5685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5874    3.3988   -0.5003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1425    3.7905   -2.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4240    0.3978   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578    0.3805   -0.0587 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5161   -0.6621    0.2274 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9443   -0.6793    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7270   -1.0780   -0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1138   -1.0859   -0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7569   -0.6923    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9893   -0.2915    1.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6071   -0.2893    1.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3197   -0.5970    0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3625   -1.5548    1.1620 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6964   -0.4961    0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8541   -3.4121    1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8797   -2.5110    2.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5616   -2.0293    1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6043    1.2801    1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0953    1.5199   -0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0006    2.3514   -1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0606    4.7155   -2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2184   -1.3835   -1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7333   -1.3970   -1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8430   -0.6936    0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5208    0.0130    2.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0129    0.0334    2.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1638   -2.3230    1.6585 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  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 17 26  1  0
 26 27  1  0
 26 28  2  0
 28  2  1  0
 28 10  1  0
 25 20  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  8 32  1  0
  9 33  1  0
 11 34  1  0
 16 35  1  0
 21 36  1  0
 22 37  1  0
 23 38  1  0
 24 39  1  0
 25 40  1  0
 27 41  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.287  -4.510   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.287  -2.970   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.954  -5.280   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.954  -2.200   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.620  -4.510   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.048   2.420   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.381   2.420   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.382   0.110   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.715   1.650   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.620  -2.970   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.382   1.650   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.048  -0.660   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.953   1.650   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.715   0.110   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.953   0.110   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.381  -0.660   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -3.048  -2.200   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       2.286  -2.200   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       2.286  -0.660   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0      -0.381  -2.200   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -7.049   3.190   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -4.946   3.754   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -6.486   1.086   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       3.620   3.190   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       3.056   1.086   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.516   3.754   0.000  0.00  0.00           O+0
HETATM   27  S   UNK     0      -5.716   2.420   0.000  0.00  0.00           S+0
HETATM   28  S   UNK     0       2.286   2.420   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2   10                                                       
CONECT    5    3   10                                                       
CONECT    6    9   11                                                       
CONECT    7    9   13                                                       
CONECT    8   11   12                                                       
CONECT    9    6    7   14                                                  
CONECT   10    4    5   18                                                  
CONECT   11    6    8   27                                                  
CONECT   12    8   14   17                                                  
CONECT   13    7   15   28                                                  
CONECT   14    9   12   16                                                  
CONECT   15   13   16   19                                                  
CONECT   16   14   15   20                                                  
CONECT   17   12                                                            
CONECT   18   10   19                                                       
CONECT   19   15   18                                                       
CONECT   20   16                                                            
CONECT   21   27                                                            
CONECT   22   27                                                            
CONECT   23   27                                                            
CONECT   24   28                                                            
CONECT   25   28                                                            
CONECT   26   28                                                            
CONECT   27   11   21   22   23                                             
CONECT   28   13   24   25   26                                             
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0033381
HETATM    1  N1  UNL     1       2.043  -2.522   1.721  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.511  -1.417   0.984  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.902  -1.291   0.859  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.460  -0.248   0.159  1.00  0.00           C  
HETATM    5  S1  UNL     1       6.199  -0.077  -0.007  1.00  0.00           S  
HETATM    6  O1  UNL     1       6.821  -1.447   0.043  1.00  0.00           O  
HETATM    7  O2  UNL     1       6.569   0.533  -1.315  1.00  0.00           O  
HETATM    8  O3  UNL     1       6.731   0.848   1.285  1.00  0.00           O  
HETATM    9  C4  UNL     1       3.654   0.698  -0.436  1.00  0.00           C  
HETATM   10  C5  UNL     1       2.286   0.557  -0.301  1.00  0.00           C  
HETATM   11  C6  UNL     1       1.531   1.535  -0.918  1.00  0.00           C  
HETATM   12  C7  UNL     1       0.164   1.417  -0.799  1.00  0.00           C  
HETATM   13  S2  UNL     1      -0.818   2.662  -1.583  1.00  0.00           S  
HETATM   14  O4  UNL     1      -1.769   2.047  -2.568  1.00  0.00           O  
HETATM   15  O5  UNL     1      -1.587   3.399  -0.500  1.00  0.00           O  
HETATM   16  O6  UNL     1       0.142   3.790  -2.351  1.00  0.00           O  
HETATM   17  C8  UNL     1      -0.424   0.398  -0.114  1.00  0.00           C  
HETATM   18  N2  UNL     1      -1.858   0.381  -0.059  1.00  0.00           N  
HETATM   19  N3  UNL     1      -2.516  -0.662   0.227  1.00  0.00           N  
HETATM   20  C9  UNL     1      -3.944  -0.679   0.282  1.00  0.00           C  
HETATM   21  C10 UNL     1      -4.727  -1.078  -0.783  1.00  0.00           C  
HETATM   22  C11 UNL     1      -6.114  -1.086  -0.705  1.00  0.00           C  
HETATM   23  C12 UNL     1      -6.757  -0.692   0.450  1.00  0.00           C  
HETATM   24  C13 UNL     1      -5.989  -0.291   1.522  1.00  0.00           C  
HETATM   25  C14 UNL     1      -4.607  -0.289   1.428  1.00  0.00           C  
HETATM   26  C15 UNL     1       0.320  -0.597   0.514  1.00  0.00           C  
HETATM   27  O7  UNL     1      -0.363  -1.555   1.162  1.00  0.00           O  
HETATM   28  C16 UNL     1       1.696  -0.496   0.406  1.00  0.00           C  
HETATM   29  H1  UNL     1       1.854  -3.412   1.221  1.00  0.00           H  
HETATM   30  H2  UNL     1       1.880  -2.511   2.766  1.00  0.00           H  
HETATM   31  H3  UNL     1       4.562  -2.029   1.322  1.00  0.00           H  
HETATM   32  H4  UNL     1       7.604   1.280   1.121  1.00  0.00           H  
HETATM   33  H5  UNL     1       4.095   1.520  -0.987  1.00  0.00           H  
HETATM   34  H6  UNL     1       2.001   2.351  -1.467  1.00  0.00           H  
HETATM   35  H7  UNL     1      -0.061   4.715  -2.080  1.00  0.00           H  
HETATM   36  H8  UNL     1      -4.218  -1.383  -1.680  1.00  0.00           H  
HETATM   37  H9  UNL     1      -6.733  -1.397  -1.536  1.00  0.00           H  
HETATM   38  H10 UNL     1      -7.843  -0.694   0.525  1.00  0.00           H  
HETATM   39  H11 UNL     1      -6.521   0.013   2.418  1.00  0.00           H  
HETATM   40  H12 UNL     1      -4.013   0.033   2.294  1.00  0.00           H  
HETATM   41  H13 UNL     1      -0.164  -2.323   1.659  1.00  0.00           H  
CONECT    1    2   29   30
CONECT    2    3    3   28
CONECT    3    4   31
CONECT    4    5    9    9
CONECT    5    6    6    7    7
CONECT    5    8
CONECT    8   32
CONECT    9   10   33
CONECT   10   11   11   28
CONECT   11   12   34
CONECT   12   13   17   17
CONECT   13   14   14   15   15
CONECT   13   16
CONECT   16   35
CONECT   17   18   26
CONECT   18   19   19
CONECT   19   20
CONECT   20   21   21   25
CONECT   21   22   36
CONECT   22   23   23   37
CONECT   23   24   38
CONECT   24   25   25   39
CONECT   25   40
CONECT   26   27   28   28
CONECT   27   41
END

HMDB0033381
     RDKit          3D
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid
 41 43  0  0  0  0  0  0  0  0999 V2000
    2.0434   -2.5219    1.7210 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108   -1.4175    0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9019   -1.2909    0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599   -0.2479    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1992   -0.0765   -0.0065 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.8214   -1.4469    0.0430 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5686    0.5328   -1.3154 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7314    0.8477    1.2851 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    0.6982   -0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2858    0.5569   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5314    1.5352   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1641    1.4170   -0.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8180    2.6615   -1.5832 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.7690    2.0472   -2.5685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5874    3.3988   -0.5003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1425    3.7905   -2.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4240    0.3978   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578    0.3805   -0.0587 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5161   -0.6621    0.2274 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9443   -0.6793    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7270   -1.0780   -0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1138   -1.0859   -0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7569   -0.6923    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9893   -0.2915    1.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6071   -0.2893    1.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3197   -0.5970    0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3625   -1.5548    1.1620 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6964   -0.4961    0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8541   -3.4121    1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8797   -2.5110    2.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5616   -2.0293    1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6043    1.2801    1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0953    1.5199   -0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0006    2.3514   -1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0606    4.7155   -2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2184   -1.3835   -1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7333   -1.3970   -1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8430   -0.6936    0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5208    0.0130    2.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0129    0.0334    2.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1638   -2.3230    1.6585 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  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 17 26  1  0
 26 27  1  0
 26 28  2  0
 28  2  1  0
 28 10  1  0
 25 20  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  8 32  1  0
  9 33  1  0
 11 34  1  0
 16 35  1  0
 21 36  1  0
 22 37  1  0
 23 38  1  0
 24 39  1  0
 25 40  1  0
 27 41  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonate	Generator
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulphonate	Generator
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulphonic acid	Generator
Acid fuchsin fast b	HMDB
Acid fuchsine D	HMDB
Azofuchsin	HMDB
C.I. 17200	HMDB
C.I. acid red 33	HMDB
C.I. FOOD red 12	HMDB
D And C red no. 33	HMDB
Fast acid magenta	HMDB
5-Amino-4-hydroxy-3-[(e)-2-phenyldiazen-1-yl]naphthalene-2,7-disulfonate	Generator
5-Amino-4-hydroxy-3-[(e)-2-phenyldiazen-1-yl]naphthalene-2,7-disulphonate	Generator
5-Amino-4-hydroxy-3-[(e)-2-phenyldiazen-1-yl]naphthalene-2,7-disulphonic acid	Generator

Chemical Formula

C₁₆H₁₃N₃O₇S₂

Average Molecular Weight

423.42

Monoisotopic Molecular Weight

423.019491165

IUPAC Name

5-amino-4-hydroxy-3-[(E)-2-phenyldiazen-1-yl]naphthalene-2,7-disulfonic acid

Traditional Name

5-amino-4-hydroxy-3-[(E)-2-phenyldiazen-1-yl]naphthalene-2,7-disulfonic acid

CAS Registry Number

2203-16-9

SMILES

NC1=C2C(O)=C(\N=N\C3=CC=CC=C3)C(=CC2=CC(=C1)S(O)(=O)=O)S(O)(=O)=O

InChI Identifier

InChI=1S/C16H13N3O7S2/c17-12-8-11(27(21,22)23)6-9-7-13(28(24,25)26)15(16(20)14(9)12)19-18-10-4-2-1-3-5-10/h1-8,20H,17H2,(H,21,22,23)(H,24,25,26)/b19-18+

InChI Key

UDCKXEFJOHLCKM-VHEBQXMUSA-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
Monocyclic benzene moiety
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Azo compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Food (HMDB: HMDB0033381)

Not Available

Nutrient (HMDB: HMDB0033381)

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	0.064 g/L	ALOGPS
logP	-0.89	ALOGPS
logP	0.29	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	-3.9	ChemAxon
pKa (Strongest Basic)	2.04	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	179.71 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	104.75 m³·mol⁻¹	ChemAxon
Polarizability	39.81 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
DeepCCS	[M+H]+	189.93	30932474
DeepCCS	[M-H]-	187.572	30932474
DeepCCS	[M-2H]-	220.874	30932474
DeepCCS	[M+Na]+	196.099	30932474
AllCCS	[M+H]+	191.7	32859911
AllCCS	[M+H-H2O]+	189.2	32859911
AllCCS	[M+NH4]+	194.0	32859911
AllCCS	[M+Na]+	194.7	32859911
AllCCS	[M-H]-	182.8	32859911
AllCCS	[M+Na-2H]-	182.3	32859911
AllCCS	[M+HCOO]-	181.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid	NC1=C2C(O)=C(\N=N\C3=CC=CC=C3)C(=CC2=CC(=C1)S(O)(=O)=O)S(O)(=O)=O	5956.6	Standard polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid	NC1=C2C(O)=C(\N=N\C3=CC=CC=C3)C(=CC2=CC(=C1)S(O)(=O)=O)S(O)(=O)=O	3072.3	Standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid	NC1=C2C(O)=C(\N=N\C3=CC=CC=C3)C(=CC2=CC(=C1)S(O)(=O)=O)S(O)(=O)=O	4229.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid,1TMS,isomer #1	C[Si](C)(C)OC1=C(/N=N/C2=CC=CC=C2)C(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(N)=C12	3879.4	Semi standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid,1TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)C1=CC(N)=C2C(O)=C(/N=N/C3=CC=CC=C3)C(S(=O)(=O)O)=CC2=C1	3831.3	Semi standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid,1TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)C1=CC2=CC(S(=O)(=O)O)=CC(N)=C2C(O)=C1/N=N/C1=CC=CC=C1	3875.7	Semi standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid,1TMS,isomer #4	C[Si](C)(C)NC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=C(/N=N/C3=CC=CC=C3)C(O)=C12	3937.5	Semi standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid,2TMS,isomer #1	C[Si](C)(C)OC1=C(/N=N/C2=CC=CC=C2)C(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(N)=C12	3812.3	Semi standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid,2TMS,isomer #1	C[Si](C)(C)OC1=C(/N=N/C2=CC=CC=C2)C(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(N)=C12	3933.2	Standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid,2TMS,isomer #2	C[Si](C)(C)OC1=C(/N=N/C2=CC=CC=C2)C(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(N)=C12	3763.9	Semi standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid,2TMS,isomer #2	C[Si](C)(C)OC1=C(/N=N/C2=CC=CC=C2)C(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(N)=C12	3918.5	Standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid,2TMS,isomer #3	C[Si](C)(C)NC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=C(/N=N/C3=CC=CC=C3)C(O[Si](C)(C)C)=C12	3879.2	Semi standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid,2TMS,isomer #3	C[Si](C)(C)NC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=C(/N=N/C3=CC=CC=C3)C(O[Si](C)(C)C)=C12	3899.6	Standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid,2TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)C1=CC(N)=C2C(O)=C(/N=N/C3=CC=CC=C3)C(S(=O)(=O)O[Si](C)(C)C)=CC2=C1	3736.7	Semi standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid,2TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)C1=CC(N)=C2C(O)=C(/N=N/C3=CC=CC=C3)C(S(=O)(=O)O[Si](C)(C)C)=CC2=C1	3876.7	Standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-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)=C(/N=N/C3=CC=CC=C3)C(O)=C12	3788.0	Semi standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-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)=C(/N=N/C3=CC=CC=C3)C(O)=C12	3944.8	Standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-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)=C(/N=N/C3=CC=CC=C3)C(O)=C12	3840.6	Semi standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-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)=C(/N=N/C3=CC=CC=C3)C(O)=C12	3954.0	Standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid,2TMS,isomer #7	C[Si](C)(C)N(C1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=C(/N=N/C3=CC=CC=C3)C(O)=C12)[Si](C)(C)C	3728.7	Semi standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid,2TMS,isomer #7	C[Si](C)(C)N(C1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=C(/N=N/C3=CC=CC=C3)C(O)=C12)[Si](C)(C)C	3963.0	Standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid,3TMS,isomer #1	C[Si](C)(C)OC1=C(/N=N/C2=CC=CC=C2)C(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(N)=C12	3713.5	Semi standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid,3TMS,isomer #1	C[Si](C)(C)OC1=C(/N=N/C2=CC=CC=C2)C(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(N)=C12	3990.8	Standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-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)=C(/N=N/C3=CC=CC=C3)C(O[Si](C)(C)C)=C12	3821.7	Semi standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-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)=C(/N=N/C3=CC=CC=C3)C(O[Si](C)(C)C)=C12	4037.6	Standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-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)=C(/N=N/C3=CC=CC=C3)C(O[Si](C)(C)C)=C12	3789.1	Semi standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-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)=C(/N=N/C3=CC=CC=C3)C(O[Si](C)(C)C)=C12	4020.5	Standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid,3TMS,isomer #4	C[Si](C)(C)OC1=C(/N=N/C2=CC=CC=C2)C(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(N([Si](C)(C)C)[Si](C)(C)C)=C12	3719.9	Semi standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid,3TMS,isomer #4	C[Si](C)(C)OC1=C(/N=N/C2=CC=CC=C2)C(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(N([Si](C)(C)C)[Si](C)(C)C)=C12	4021.3	Standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-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)=C(/N=N/C3=CC=CC=C3)C(O)=C12	3758.8	Semi standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-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)=C(/N=N/C3=CC=CC=C3)C(O)=C12	4027.9	Standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-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)=C(/N=N/C3=CC=CC=C3)C(S(=O)(=O)O)=CC2=C1	3626.7	Semi standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-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)=C(/N=N/C3=CC=CC=C3)C(S(=O)(=O)O)=CC2=C1	4127.6	Standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid,3TMS,isomer #7	C[Si](C)(C)OS(=O)(=O)C1=CC2=CC(S(=O)(=O)O)=CC(N([Si](C)(C)C)[Si](C)(C)C)=C2C(O)=C1/N=N/C1=CC=CC=C1	3680.2	Semi standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid,3TMS,isomer #7	C[Si](C)(C)OS(=O)(=O)C1=CC2=CC(S(=O)(=O)O)=CC(N([Si](C)(C)C)[Si](C)(C)C)=C2C(O)=C1/N=N/C1=CC=CC=C1	4138.4	Standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-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)=C(/N=N/C3=CC=CC=C3)C(O[Si](C)(C)C)=C12	3765.7	Semi standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-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)=C(/N=N/C3=CC=CC=C3)C(O[Si](C)(C)C)=C12	4127.5	Standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid,4TMS,isomer #2	C[Si](C)(C)OC1=C(/N=N/C2=CC=CC=C2)C(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	3691.0	Semi standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid,4TMS,isomer #2	C[Si](C)(C)OC1=C(/N=N/C2=CC=CC=C2)C(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	4199.2	Standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid,4TMS,isomer #3	C[Si](C)(C)OC1=C(/N=N/C2=CC=CC=C2)C(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	3655.4	Semi standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid,4TMS,isomer #3	C[Si](C)(C)OC1=C(/N=N/C2=CC=CC=C2)C(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	4186.3	Standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid,4TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)C1=CC(N([Si](C)(C)C)[Si](C)(C)C)=C2C(O)=C(/N=N/C3=CC=CC=C3)C(S(=O)(=O)O[Si](C)(C)C)=CC2=C1	3619.2	Semi standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid,4TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)C1=CC(N([Si](C)(C)C)[Si](C)(C)C)=C2C(O)=C(/N=N/C3=CC=CC=C3)C(S(=O)(=O)O[Si](C)(C)C)=CC2=C1	4228.8	Standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid,5TMS,isomer #1	C[Si](C)(C)OC1=C(/N=N/C2=CC=CC=C2)C(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	3667.0	Semi standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid,5TMS,isomer #1	C[Si](C)(C)OC1=C(/N=N/C2=CC=CC=C2)C(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	4307.8	Standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(/N=N/C2=CC=CC=C2)C(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(N)=C12	4119.9	Semi standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N)=C2C(O)=C(/N=N/C3=CC=CC=C3)C(S(=O)(=O)O)=CC2=C1	4061.3	Semi standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC2=CC(S(=O)(=O)O)=CC(N)=C2C(O)=C1/N=N/C1=CC=CC=C1	4097.8	Semi standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=C(/N=N/C3=CC=CC=C3)C(O)=C12	4108.3	Semi standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(/N=N/C2=CC=CC=C2)C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(N)=C12	4251.6	Semi standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(/N=N/C2=CC=CC=C2)C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(N)=C12	4451.3	Standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(/N=N/C2=CC=CC=C2)C(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(N)=C12	4225.8	Semi standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(/N=N/C2=CC=CC=C2)C(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(N)=C12	4438.5	Standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-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)=C(/N=N/C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)=C12	4245.7	Semi standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-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)=C(/N=N/C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)=C12	4379.7	Standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N)=C2C(O)=C(/N=N/C3=CC=CC=C3)C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=C1	4175.2	Semi standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N)=C2C(O)=C(/N=N/C3=CC=CC=C3)C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=C1	4463.4	Standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-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)=C(/N=N/C3=CC=CC=C3)C(O)=C12	4173.8	Semi standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-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)=C(/N=N/C3=CC=CC=C3)C(O)=C12	4468.4	Standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-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)=C(/N=N/C3=CC=CC=C3)C(O)=C12	4228.6	Semi standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-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)=C(/N=N/C3=CC=CC=C3)C(O)=C12	4478.6	Standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-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)=C(/N=N/C3=CC=CC=C3)C(O)=C12)[Si](C)(C)C(C)(C)C	4146.5	Semi standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-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)=C(/N=N/C3=CC=CC=C3)C(O)=C12)[Si](C)(C)C(C)(C)C	4419.0	Standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(/N=N/C2=CC=CC=C2)C(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	4325.8	Semi standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(/N=N/C2=CC=CC=C2)C(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	4846.2	Standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-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)=C(/N=N/C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)=C12	4357.9	Semi standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-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)=C(/N=N/C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)=C12	4830.1	Standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-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)=C(/N=N/C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)=C12	4310.1	Semi standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-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)=C(/N=N/C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)=C12	4817.4	Standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(/N=N/C2=CC=CC=C2)C(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	4302.8	Semi standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(/N=N/C2=CC=CC=C2)C(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	4673.4	Standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-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)=C(/N=N/C3=CC=CC=C3)C(O)=C12	4306.8	Semi standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-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)=C(/N=N/C3=CC=CC=C3)C(O)=C12	4889.3	Standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-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)=C(/N=N/C3=CC=CC=C3)C(S(=O)(=O)O)=CC2=C1	4204.3	Semi standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-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)=C(/N=N/C3=CC=CC=C3)C(S(=O)(=O)O)=CC2=C1	4886.2	Standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC2=CC(S(=O)(=O)O)=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C(O)=C1/N=N/C1=CC=CC=C1	4264.8	Semi standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC2=CC(S(=O)(=O)O)=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C(O)=C1/N=N/C1=CC=CC=C1	4894.3	Standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-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)=C(/N=N/C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)=C12	4464.0	Semi standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-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)=C(/N=N/C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)=C12	5230.7	Standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(/N=N/C2=CC=CC=C2)C(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	4431.5	Semi standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(/N=N/C2=CC=CC=C2)C(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	5203.0	Standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(/N=N/C2=CC=CC=C2)C(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	4388.0	Semi standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(/N=N/C2=CC=CC=C2)C(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	5191.3	Standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid,4TBDMS,isomer #4	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)=C(/N=N/C3=CC=CC=C3)C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=C1	4360.5	Semi standard non polar	33892256
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid,4TBDMS,isomer #4	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)=C(/N=N/C3=CC=CC=C3)C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=C1	5321.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ox-2149100000-69aafc1bb742ec0c4908	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid GC-MS (1 TMS) - 70eV, Positive	splash10-02nc-6104900000-8f6d431301387c69e0a7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid 10V, Positive-QTOF	splash10-0ab9-0002900000-a94b4fd8bab802f08996	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid 20V, Positive-QTOF	splash10-0006-1039400000-a6124e37f74060139ce8	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid 40V, Positive-QTOF	splash10-03dl-4093000000-956d33ebc29de2937de4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid 10V, Negative-QTOF	splash10-00di-3004900000-93887c98daa3ba37e59c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid 20V, Negative-QTOF	splash10-000x-5049400000-9e9d79d304ada031cb26	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid 40V, Negative-QTOF	splash10-001l-9020000000-001a91c81a1302f305cd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid 10V, Positive-QTOF	splash10-00di-0000900000-3d6e68a348d077b33ac1	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid 20V, Positive-QTOF	splash10-00di-0003900000-b82689fc39cb904f3fec	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid 40V, Positive-QTOF	splash10-0400-9755000000-6ba265f8e7287a5c99d8	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid 10V, Negative-QTOF	splash10-00di-0000900000-9cfe41640072bc036dae	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid 20V, Negative-QTOF	splash10-00di-0001900000-4f091c8d367963a10cb2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid 40V, Negative-QTOF	splash10-0006-9020000000-1a0ae84fcdaddffb11e8	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB011411

KNApSAcK ID

Not Available

Chemspider ID

10677468

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

172664

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid (HMDB0033381)

MOL for HMDB0033381 (5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid)

3D MOL for HMDB0033381 (5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid)

3D SDF for HMDB0033381 (5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid)

3D-SDF for HMDB0033381 (5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid)

PDB for HMDB0033381 (5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid)

3D PDB for HMDB0033381 (5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid)

SMILES for HMDB0033381 (5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid)

INCHI for HMDB0033381 (5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid)

Structure for HMDB0033381 (5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid)

3D Structure for HMDB0033381 (5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra