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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:47:48 UTC

Update Date

2022-03-07 02:53:57 UTC

HMDB ID

HMDB0034022

Secondary Accession Numbers

HMDB34022

Metabolite Identification

Common Name

6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid

Description

6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic 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 6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid.

Structure

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


  Mrv0541 12021206382D          

 27 29  0  0  0  0            999 V2000
    0.9429   -6.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2284   -6.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2284   -7.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9429   -8.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573   -7.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573   -6.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861   -6.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861   -5.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2283   -5.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9428   -5.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861   -8.1714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861   -8.9964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006   -9.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9150   -8.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295   -9.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295  -10.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9150  -10.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006  -10.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2283   -4.4589    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3440  -10.6464    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9429   -8.9964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0533   -4.4589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5967   -4.4589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2283   -3.6339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7565   -9.9320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9315  -11.3609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0584  -11.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  1  2  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 18 13  2  0  0  0  0
 14 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  9 19  1  0  0  0  0
 16 20  1  0  0  0  0
  4 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 20 27  2  0  0  0  0
M  END

HMDB0034022
     RDKit          3D
6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid
 39 41  0  0  0  0  0  0  0  0999 V2000
    6.7362    0.0393   -2.8852 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4878    0.7613   -1.5996 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.6297    2.2559   -1.7750 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6081    0.3204   -0.4126 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987    0.3967   -0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2806   -0.8048   -1.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0127   -1.0271   -0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3680   -0.0393    0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832   -0.2692    0.7204 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2386   -1.0731    0.2789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0482   -1.2952    0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2748   -2.1832    1.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2184   -2.9083    2.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5532   -2.3720    2.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6245   -1.6673    1.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156   -0.7758    0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5008   -0.0779    0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2916    0.8152   -0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6304    1.7421   -1.3218 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.2982    1.9715   -2.7746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8728    0.9099   -1.2054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8072    3.1841   -0.5054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0330    0.9940   -1.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9673    0.2963   -0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1337   -0.5994    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0350    1.1592    0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2684    1.3875   -0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1967    0.2186    0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7968   -1.5729   -1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -1.9979   -0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122   -2.7933    2.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7110   -3.0656    3.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6344   -1.8027    2.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4998   -0.2222    0.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9402    3.6690   -0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8272    1.6961   -1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622    0.4204   -1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5520    1.9495    0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7506    2.3603   -0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 18 23  2  0
 23 24  1  0
 24 25  2  0
  8 26  1  0
 26 27  2  0
 27  5  1  0
 25 11  1  0
 25 16  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 17 34  1  0
 22 35  1  0
 23 36  1  0
 24 37  1  0
 26 38  1  0
 27 39  1  0
M  END


  Mrv0541 12021206382D          

 27 29  0  0  0  0            999 V2000
    0.9429   -6.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2284   -6.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2284   -7.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9429   -8.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573   -7.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573   -6.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861   -6.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861   -5.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2283   -5.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9428   -5.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861   -8.1714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861   -8.9964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006   -9.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9150   -8.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295   -9.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295  -10.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9150  -10.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006  -10.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2283   -4.4589    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3440  -10.6464    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9429   -8.9964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0533   -4.4589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5967   -4.4589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2283   -3.6339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7565   -9.9320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9315  -11.3609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0584  -11.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  1  2  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 18 13  2  0  0  0  0
 14 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  9 19  1  0  0  0  0
 16 20  1  0  0  0  0
  4 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 20 27  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034022

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C2C=C(C=CC2=C1\N=N\C1=CC=C(C=C1)S(O)(=O)=O)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H12N2O7S2/c19-15-8-1-10-9-13(27(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)26(20,21)22/h1-9,19H,(H,20,21,22)(H,23,24,25)/b18-17+

> <INCHI_KEY>
KEYWXKLGZZGHMT-ISLYRVAYSA-N

> <FORMULA>
C16H12N2O7S2

> <MOLECULAR_WEIGHT>
408.406

> <EXACT_MASS>
408.008592128

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
38.94325863024973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-hydroxy-5-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalene-2-sulfonic acid

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-0.7246329690416761

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.3942775286324034

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.4021717481795752

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5913006856786501

> <JCHEM_POLAR_SURFACE_AREA>
153.68999999999997

> <JCHEM_REFRACTIVITY>
100.05309999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-5-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalene-2-sulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034022
     RDKit          3D
6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid
 39 41  0  0  0  0  0  0  0  0999 V2000
    6.7362    0.0393   -2.8852 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4878    0.7613   -1.5996 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.6297    2.2559   -1.7750 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6081    0.3204   -0.4126 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987    0.3967   -0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2806   -0.8048   -1.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0127   -1.0271   -0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3680   -0.0393    0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832   -0.2692    0.7204 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2386   -1.0731    0.2789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0482   -1.2952    0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2748   -2.1832    1.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2184   -2.9083    2.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5532   -2.3720    2.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6245   -1.6673    1.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156   -0.7758    0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5008   -0.0779    0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2916    0.8152   -0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6304    1.7421   -1.3218 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.2982    1.9715   -2.7746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8728    0.9099   -1.2054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8072    3.1841   -0.5054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0330    0.9940   -1.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9673    0.2963   -0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1337   -0.5994    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0350    1.1592    0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2684    1.3875   -0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1967    0.2186    0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7968   -1.5729   -1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -1.9979   -0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122   -2.7933    2.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7110   -3.0656    3.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6344   -1.8027    2.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4998   -0.2222    0.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9402    3.6690   -0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8272    1.6961   -1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622    0.4204   -1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5520    1.9495    0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7506    2.3603   -0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 18 23  2  0
 23 24  1  0
 24 25  2  0
  8 26  1  0
 26 27  2  0
 27  5  1  0
 25 11  1  0
 25 16  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 17 34  1  0
 22 35  1  0
 23 36  1  0
 24 37  1  0
 26 38  1  0
 27 39  1  0
M  END

HEADER    PROTEIN                                 02-DEC-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-DEC-12         0                                  
HETATM    1  C   UNK     0       1.760 -12.173   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.426 -12.943   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.426 -14.483   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.760 -15.253   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.094 -14.483   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.094 -12.943   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.907 -12.173   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.907 -10.633   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.426  -9.863   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.760 -10.633   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -0.907 -15.253   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      -0.907 -16.793   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -2.241 -17.563   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.575 -16.793   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.908 -17.563   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.908 -19.103   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.575 -19.873   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.241 -19.103   0.000  0.00  0.00           C+0
HETATM   19  S   UNK     0       0.426  -8.323   0.000  0.00  0.00           S+0
HETATM   20  S   UNK     0      -6.242 -19.873   0.000  0.00  0.00           S+0
HETATM   21  O   UNK     0       1.760 -16.793   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.966  -8.323   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.114  -8.323   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.426  -6.783   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -7.012 -18.540   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -5.472 -21.207   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -7.576 -20.643   0.000  0.00  0.00           O+0
CONECT    1    6   10    2                                                  
CONECT    2    3    1    7                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5   21                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    2    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   19                                                  
CONECT   10    1    9                                                       
CONECT   11    3   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   18   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   13   17                                                       
CONECT   19    9   22   23   24                                             
CONECT   20   16   25   26   27                                             
CONECT   21    4                                                            
CONECT   22   19                                                            
CONECT   23   19                                                            
CONECT   24   19                                                            
CONECT   25   20                                                            
CONECT   26   20                                                            
CONECT   27   20                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0034022
HETATM    1  O1  UNL     1       6.736   0.039  -2.885  1.00  0.00           O  
HETATM    2  S1  UNL     1       6.488   0.761  -1.600  1.00  0.00           S  
HETATM    3  O2  UNL     1       6.630   2.256  -1.775  1.00  0.00           O  
HETATM    4  O3  UNL     1       7.608   0.320  -0.413  1.00  0.00           O  
HETATM    5  C1  UNL     1       4.899   0.397  -0.942  1.00  0.00           C  
HETATM    6  C2  UNL     1       4.281  -0.805  -1.105  1.00  0.00           C  
HETATM    7  C3  UNL     1       3.013  -1.027  -0.553  1.00  0.00           C  
HETATM    8  C4  UNL     1       2.368  -0.039   0.163  1.00  0.00           C  
HETATM    9  N1  UNL     1       1.083  -0.269   0.720  1.00  0.00           N  
HETATM   10  N2  UNL     1       0.239  -1.073   0.279  1.00  0.00           N  
HETATM   11  C5  UNL     1      -1.048  -1.295   0.847  1.00  0.00           C  
HETATM   12  C6  UNL     1      -1.275  -2.183   1.877  1.00  0.00           C  
HETATM   13  O4  UNL     1      -0.218  -2.908   2.405  1.00  0.00           O  
HETATM   14  C7  UNL     1      -2.553  -2.372   2.407  1.00  0.00           C  
HETATM   15  C8  UNL     1      -3.624  -1.667   1.906  1.00  0.00           C  
HETATM   16  C9  UNL     1      -3.416  -0.776   0.877  1.00  0.00           C  
HETATM   17  C10 UNL     1      -4.501  -0.078   0.386  1.00  0.00           C  
HETATM   18  C11 UNL     1      -4.292   0.815  -0.645  1.00  0.00           C  
HETATM   19  S2  UNL     1      -5.630   1.742  -1.322  1.00  0.00           S  
HETATM   20  O5  UNL     1      -5.298   1.972  -2.775  1.00  0.00           O  
HETATM   21  O6  UNL     1      -6.873   0.910  -1.205  1.00  0.00           O  
HETATM   22  O7  UNL     1      -5.807   3.184  -0.505  1.00  0.00           O  
HETATM   23  C12 UNL     1      -3.033   0.994  -1.159  1.00  0.00           C  
HETATM   24  C13 UNL     1      -1.967   0.296  -0.664  1.00  0.00           C  
HETATM   25  C14 UNL     1      -2.134  -0.599   0.360  1.00  0.00           C  
HETATM   26  C15 UNL     1       3.035   1.159   0.300  1.00  0.00           C  
HETATM   27  C16 UNL     1       4.268   1.388  -0.232  1.00  0.00           C  
HETATM   28  H1  UNL     1       7.197   0.219   0.469  1.00  0.00           H  
HETATM   29  H2  UNL     1       4.797  -1.573  -1.669  1.00  0.00           H  
HETATM   30  H3  UNL     1       2.589  -1.998  -0.723  1.00  0.00           H  
HETATM   31  H4  UNL     1       0.712  -2.793   2.044  1.00  0.00           H  
HETATM   32  H5  UNL     1      -2.711  -3.066   3.207  1.00  0.00           H  
HETATM   33  H6  UNL     1      -4.634  -1.803   2.310  1.00  0.00           H  
HETATM   34  H7  UNL     1      -5.500  -0.222   0.797  1.00  0.00           H  
HETATM   35  H8  UNL     1      -4.940   3.669  -0.512  1.00  0.00           H  
HETATM   36  H9  UNL     1      -2.827   1.696  -1.980  1.00  0.00           H  
HETATM   37  H10 UNL     1      -0.962   0.420  -1.054  1.00  0.00           H  
HETATM   38  H11 UNL     1       2.552   1.950   0.856  1.00  0.00           H  
HETATM   39  H12 UNL     1       4.751   2.360  -0.091  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   28
CONECT    5    6    6   27
CONECT    6    7   29
CONECT    7    8    8   30
CONECT    8    9   26
CONECT    9   10   10
CONECT   10   11
CONECT   11   12   12   25
CONECT   12   13   14
CONECT   13   31
CONECT   14   15   15   32
CONECT   15   16   33
CONECT   16   17   17   25
CONECT   17   18   34
CONECT   18   19   23   23
CONECT   19   20   20   21   21
CONECT   19   22
CONECT   22   35
CONECT   23   24   36
CONECT   24   25   25   37
CONECT   26   27   27   38
CONECT   27   39
END

HMDB0034022
     RDKit          3D
6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid
 39 41  0  0  0  0  0  0  0  0999 V2000
    6.7362    0.0393   -2.8852 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4878    0.7613   -1.5996 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.6297    2.2559   -1.7750 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6081    0.3204   -0.4126 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987    0.3967   -0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2806   -0.8048   -1.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0127   -1.0271   -0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3680   -0.0393    0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832   -0.2692    0.7204 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2386   -1.0731    0.2789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0482   -1.2952    0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2748   -2.1832    1.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2184   -2.9083    2.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5532   -2.3720    2.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6245   -1.6673    1.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156   -0.7758    0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5008   -0.0779    0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2916    0.8152   -0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6304    1.7421   -1.3218 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.2982    1.9715   -2.7746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8728    0.9099   -1.2054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8072    3.1841   -0.5054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0330    0.9940   -1.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9673    0.2963   -0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1337   -0.5994    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0350    1.1592    0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2684    1.3875   -0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1967    0.2186    0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7968   -1.5729   -1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -1.9979   -0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122   -2.7933    2.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7110   -3.0656    3.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6344   -1.8027    2.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4998   -0.2222    0.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9402    3.6690   -0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8272    1.6961   -1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622    0.4204   -1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5520    1.9495    0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7506    2.3603   -0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 18 23  2  0
 23 24  1  0
 24 25  2  0
  8 26  1  0
 26 27  2  0
 27  5  1  0
 25 11  1  0
 25 16  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 17 34  1  0
 22 35  1  0
 23 36  1  0
 24 37  1  0
 26 38  1  0
 27 39  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonate	Generator
6-Hydroxy-5-[(4-sulphophenyl)azo]-2-naphthalenesulphonate	Generator
6-Hydroxy-5-[(4-sulphophenyl)azo]-2-naphthalenesulphonic acid	Generator
1-(P-Sulfophenylazo)-2-naphthol-6-sulfonic acid	HMDB
C.I. 15985	HMDB
C.I. FOOD yellow 3, 8ci	HMDB
C.I. FOOD yellow 3, free acid	HMDB
e110	HMDB
FD And C yellow no. 6	HMDB
FOOD Yellow no. 5	HMDB
Sunset yellow FCF	HMDB
6-Hydroxy-5-[(e)-2-(4-sulfophenyl)diazen-1-yl]naphthalene-2-sulfonate	Generator
6-Hydroxy-5-[(e)-2-(4-sulphophenyl)diazen-1-yl]naphthalene-2-sulphonate	Generator
6-Hydroxy-5-[(e)-2-(4-sulphophenyl)diazen-1-yl]naphthalene-2-sulphonic acid	Generator

Chemical Formula

C₁₆H₁₂N₂O₇S₂

Average Molecular Weight

408.406

Monoisotopic Molecular Weight

408.008592128

IUPAC Name

6-hydroxy-5-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalene-2-sulfonic acid

Traditional Name

6-hydroxy-5-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalene-2-sulfonic acid

CAS Registry Number

5859-11-0

SMILES

OC1=CC=C2C=C(C=CC2=C1\N=N\C1=CC=C(C=C1)S(O)(=O)=O)S(O)(=O)=O

InChI Identifier

InChI=1S/C16H12N2O7S2/c19-15-8-1-10-9-13(27(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)26(20,21)22/h1-9,19H,(H,20,21,22)(H,23,24,25)/b18-17+

InChI Key

KEYWXKLGZZGHMT-ISLYRVAYSA-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
2-naphthol
Benzenesulfonate
Arylsulfonic acid or derivatives
Benzenesulfonyl group
1-sulfo,2-unsubstituted aromatic compound
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Organic sulfonic acid or derivatives
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Azo compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034022)
Cytoplasm (HMDB: HMDB0034022)

Source

Exogenous

Food

Food (HMDB: HMDB0034022)

Not Available

Nutrient (HMDB: HMDB0034022)

Industrial application

Dye (HMDB: HMDB0034022)

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	0.023 g/L	ALOGPS
logP	-0.55	ALOGPS
logP	-0.72	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	-3.4	ChemAxon
pKa (Strongest Basic)	-0.59	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	153.69 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	100.05 m³·mol⁻¹	ChemAxon
Polarizability	38.94 Å³	ChemAxon
Number of Rings	3	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]+	184.775	30932474
DeepCCS	[M-H]-	182.417	30932474
DeepCCS	[M-2H]-	216.395	30932474
DeepCCS	[M+Na]+	191.657	30932474
AllCCS	[M+H]+	188.6	32859911
AllCCS	[M+H-H2O]+	185.9	32859911
AllCCS	[M+NH4]+	191.0	32859911
AllCCS	[M+Na]+	191.7	32859911
AllCCS	[M-H]-	179.6	32859911
AllCCS	[M+Na-2H]-	178.9	32859911
AllCCS	[M+HCOO]-	178.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid	OC1=CC=C2C=C(C=CC2=C1\N=N\C1=CC=C(C=C1)S(O)(=O)=O)S(O)(=O)=O	6096.9	Standard polar	33892256
6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid	OC1=CC=C2C=C(C=CC2=C1\N=N\C1=CC=C(C=C1)S(O)(=O)=O)S(O)(=O)=O	2901.3	Standard non polar	33892256
6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid	OC1=CC=C2C=C(C=CC2=C1\N=N\C1=CC=C(C=C1)S(O)(=O)=O)S(O)(=O)=O	3971.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O)C=C1	3948.2	Semi standard non polar	33892256
6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid,1TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)C1=CC=C(/N=N/C2=C(O)C=CC3=CC(S(=O)(=O)O)=CC=C23)C=C1	3815.8	Semi standard non polar	33892256
6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid,1TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)C1=CC=C2C(/N=N/C3=CC=C(S(=O)(=O)O)C=C3)=C(O)C=CC2=C1	3862.4	Semi standard non polar	33892256
6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O[Si](C)(C)C)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O)C=C1	3788.9	Semi standard non polar	33892256
6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O[Si](C)(C)C)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O)C=C1	3673.3	Standard non polar	33892256
6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C1	3768.8	Semi standard non polar	33892256
6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C1	3691.8	Standard non polar	33892256
6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid,2TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)C1=CC=C(/N=N/C2=C(O)C=CC3=CC(S(=O)(=O)O[Si](C)(C)C)=CC=C23)C=C1	3652.4	Semi standard non polar	33892256
6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid,2TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)C1=CC=C(/N=N/C2=C(O)C=CC3=CC(S(=O)(=O)O[Si](C)(C)C)=CC=C23)C=C1	3661.6	Standard non polar	33892256
6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O[Si](C)(C)C)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C1	3645.1	Semi standard non polar	33892256
6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O[Si](C)(C)C)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C1	3767.5	Standard non polar	33892256
6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O)C=C1	4172.2	Semi standard non polar	33892256
6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C(/N=N/C2=C(O)C=CC3=CC(S(=O)(=O)O)=CC=C23)C=C1	4090.9	Semi standard non polar	33892256
6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C2C(/N=N/C3=CC=C(S(=O)(=O)O)C=C3)=C(O)C=CC2=C1	4124.8	Semi standard non polar	33892256
6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O)C=C1	4263.5	Semi standard non polar	33892256
6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O)C=C1	4171.7	Standard non polar	33892256
6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	4254.0	Semi standard non polar	33892256
6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	4177.6	Standard non polar	33892256
6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C(/N=N/C2=C(O)C=CC3=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C23)C=C1	4175.5	Semi standard non polar	33892256
6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C(/N=N/C2=C(O)C=CC3=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C23)C=C1	4171.2	Standard non polar	33892256
6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	4352.5	Semi standard non polar	33892256
6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	4531.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-00fr-2869000000-76910c118af4ccb0c59d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid GC-MS (1 TMS) - 70eV, Positive	splash10-00di-3739400000-892fc3ecabb1be05a435	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic 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 - 6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid 10V, Positive-QTOF	splash10-0a4i-0004900000-5c2e78b571a8c106c615	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid 20V, Positive-QTOF	splash10-0a4i-0506900000-c4b073f0935560c8925f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid 40V, Positive-QTOF	splash10-03e9-3189000000-fc7b443c43250932f3ac	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid 10V, Negative-QTOF	splash10-0a4i-0000900000-4d1bd70bbc23584963fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid 20V, Negative-QTOF	splash10-0a4i-0003900000-7c9a27d23625ee58da60	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid 40V, Negative-QTOF	splash10-0kdj-0229000000-bb2e46565bb0aa00b8a3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid 10V, Negative-QTOF	splash10-0a4i-0000900000-517572281e5bc99aa615	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid 20V, Negative-QTOF	splash10-0a4i-0102900000-877699138caa29e0a298	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid 40V, Negative-QTOF	splash10-00di-2922000000-98910e2aa3e82d37c5c2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid 10V, Positive-QTOF	splash10-0a4i-0013900000-cc84815b20ac3c26e466	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid 20V, Positive-QTOF	splash10-052r-0495500000-cbc61f60f3275c54560b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid 40V, Positive-QTOF	splash10-059b-0962000000-7f1a06093b439d7e4cd3	2021-09-23	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

Cytoplasm
Extracellular

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

FDB012260

KNApSAcK ID

Not Available

Chemspider ID

10617609

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

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

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

Showing metabocard for 6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid (HMDB0034022)

MOL for HMDB0034022 (6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid)

3D MOL for HMDB0034022 (6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid)

3D SDF for HMDB0034022 (6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid)

3D-SDF for HMDB0034022 (6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid)

PDB for HMDB0034022 (6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid)

3D PDB for HMDB0034022 (6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid)

SMILES for HMDB0034022 (6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid)

INCHI for HMDB0034022 (6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid)

Structure for HMDB0034022 (6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid)

3D Structure for HMDB0034022 (6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra