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Showing metabocard for 2-Naphthalenesulfonic acid (HMDB0255446)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 15:05:07 UTC
Update Date2021-09-26 23:10:14 UTC
HMDB IDHMDB0255446
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Naphthalenesulfonic acid
Description2-NAPHTHALENESULFONIC ACID, also known as naphthalene-2-sulfonate or b-naphthalenesulphonic 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. 2-NAPHTHALENESULFONIC ACID is an extremely strong acidic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-naphthalenesulfonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Naphthalenesulfonic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0255446 (2-Naphthalenesulfonic acid)

NAS
  Mrv0541 02241213582D          

 14 15  0  0  0  0            999 V2000
   -1.7316   -0.7367    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4461   -1.1492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3191   -1.4512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441   -0.0222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3026   -0.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0171   -0.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0171    0.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3026    0.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1263    0.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408    0.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408   -0.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1263   -0.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118   -0.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118    0.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
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3D MOL for HMDB0255446 (2-Naphthalenesulfonic acid)

HMDB0255446
     RDKit          3D
2-Naphthalenesulfonic acid
 22 23  0  0  0  0  0  0  0  0999 V2000
    3.4577   -1.2884   -1.6207 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3162   -0.5769   -0.3065 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.9405   -1.4329    0.7487 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1579    0.8831   -0.3893 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6376   -0.3469    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2457   -0.3347    1.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0912   -0.1528    1.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0679    0.0203    0.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4015    0.2016    1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3755    0.3742    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9808    0.3616   -1.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6518    0.1812   -1.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6676    0.0067   -0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6610   -0.1739   -0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420    1.6670   -0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9503   -0.4635    2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4336   -0.1379    2.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7178    0.2126    2.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4275    0.5179    0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7312    0.4957   -1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3375    0.1706   -2.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749   -0.1845   -1.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  5  1  0
 13  8  1  0
  4 15  1  0
  6 16  1  0
  7 17  1  0
  9 18  1  0
 10 19  1  0
 11 20  1  0
 12 21  1  0
 14 22  1  0
M  END
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3D SDF for HMDB0255446 (2-Naphthalenesulfonic acid)

NAS
  Mrv0541 02241213582D          

 14 15  0  0  0  0            999 V2000
   -1.7316   -0.7367    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4461   -1.1492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3191   -1.4512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441   -0.0222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3026   -0.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0171   -0.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0171    0.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3026    0.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1263    0.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408    0.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408   -0.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1263   -0.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118   -0.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118    0.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255446

> <DATABASE_NAME>
hmdb

> <SMILES>
OS(=O)(=O)C1=CC2=C(C=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)

> <INCHI_KEY>
KVBGVZZKJNLNJU-UHFFFAOYSA-N

> <FORMULA>
C10H8O3S

> <MOLECULAR_WEIGHT>
208.234

> <EXACT_MASS>
208.019414812

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.28599533189407

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
naphthalene-2-sulfonic acid

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
2.143629289333333

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8054580956544344

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
53.13070000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-naphthalenesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0255446 (2-Naphthalenesulfonic acid)

HMDB0255446
     RDKit          3D
2-Naphthalenesulfonic acid
 22 23  0  0  0  0  0  0  0  0999 V2000
    3.4577   -1.2884   -1.6207 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3162   -0.5769   -0.3065 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.9405   -1.4329    0.7487 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1579    0.8831   -0.3893 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6376   -0.3469    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2457   -0.3347    1.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0912   -0.1528    1.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0679    0.0203    0.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4015    0.2016    1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3755    0.3742    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9808    0.3616   -1.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6518    0.1812   -1.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6676    0.0067   -0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6610   -0.1739   -0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420    1.6670   -0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9503   -0.4635    2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4336   -0.1379    2.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7178    0.2126    2.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4275    0.5179    0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7312    0.4957   -1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3375    0.1706   -2.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749   -0.1845   -1.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  5  1  0
 13  8  1  0
  4 15  1  0
  6 16  1  0
  7 17  1  0
  9 18  1  0
 10 19  1  0
 11 20  1  0
 12 21  1  0
 14 22  1  0
M  END
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PDB for HMDB0255446 (2-Naphthalenesulfonic acid)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: NAS                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  S   UNK     0      -3.232  -1.375   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0      -4.566  -2.145   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      -2.462  -2.709   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -4.002  -0.041   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.565  -1.375   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.899  -0.605   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.899   0.935   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.565   1.705   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.102   1.705   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.436   0.935   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.436  -0.605   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.102  -1.375   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.769  -0.605   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.769   0.935   0.000  0.00  0.00           C+0
CONECT    1    2    3    4    6                                             
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1                                                            
CONECT    5    6   13                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7   14                                                       
CONECT    9   10   14                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13    5   12   14                                                  
CONECT   14    8    9   13                                                  
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0255446 (2-Naphthalenesulfonic acid)

COMPND    HMDB0255446
HETATM    1  O1  UNL     1       3.458  -1.288  -1.621  1.00  0.00           O  
HETATM    2  S1  UNL     1       3.316  -0.577  -0.306  1.00  0.00           S  
HETATM    3  O2  UNL     1       3.940  -1.433   0.749  1.00  0.00           O  
HETATM    4  O3  UNL     1       4.158   0.883  -0.389  1.00  0.00           O  
HETATM    5  C1  UNL     1       1.638  -0.347   0.059  1.00  0.00           C  
HETATM    6  C2  UNL     1       1.246  -0.335   1.383  1.00  0.00           C  
HETATM    7  C3  UNL     1      -0.091  -0.153   1.712  1.00  0.00           C  
HETATM    8  C4  UNL     1      -1.068   0.020   0.750  1.00  0.00           C  
HETATM    9  C5  UNL     1      -2.402   0.202   1.082  1.00  0.00           C  
HETATM   10  C6  UNL     1      -3.375   0.374   0.121  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.981   0.362  -1.202  1.00  0.00           C  
HETATM   12  C8  UNL     1      -1.652   0.181  -1.542  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.668   0.007  -0.570  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.661  -0.174  -0.902  1.00  0.00           C  
HETATM   15  H1  UNL     1       3.542   1.667  -0.252  1.00  0.00           H  
HETATM   16  H2  UNL     1       1.950  -0.464   2.195  1.00  0.00           H  
HETATM   17  H3  UNL     1      -0.434  -0.138   2.744  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.718   0.213   2.116  1.00  0.00           H  
HETATM   19  H5  UNL     1      -4.427   0.518   0.364  1.00  0.00           H  
HETATM   20  H6  UNL     1      -3.731   0.496  -1.975  1.00  0.00           H  
HETATM   21  H7  UNL     1      -1.338   0.171  -2.579  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.975  -0.185  -1.937  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   15
CONECT    5    6    6   14
CONECT    6    7   16
CONECT    7    8    8   17
CONECT    8    9   13
CONECT    9   10   10   18
CONECT   10   11   19
CONECT   11   12   12   20
CONECT   12   13   21
CONECT   13   14   14
CONECT   14   22
END
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SMILES for HMDB0255446 (2-Naphthalenesulfonic acid)

OS(=O)(=O)C1=CC2=C(C=CC=C2)C=C1
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INCHI for HMDB0255446 (2-Naphthalenesulfonic acid)

InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC10H8O3S
Average Molecular Weight208.234
Monoisotopic Molecular Weight208.019414812
IUPAC Namenaphthalene-2-sulfonic acid
Traditional Name2-naphthalenesulfonic acid
CAS Registry NumberNot Available
SMILES
OS(=O)(=O)C1=CC2=C(C=CC=C2)C=C1
InChI Identifier
InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)
InChI KeyKVBGVZZKJNLNJU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNaphthalene sulfonic acids and derivatives
Direct Parent2-naphthalene sulfonates
Alternative Parents
Substituents
  • 2-naphthalene sulfonate
  • 2-naphthalene sulfonic acid or derivatives
  • 1-sulfo,2-unsubstituted aromatic compound
  • Arylsulfonic acid or derivatives
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB08254
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC16202
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8420
PDB IDNot Available
ChEBI ID44229
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]