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Showing metabocard for 1-Octanesulfonic acid (HMDB0243978)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:11:05 UTC
Update Date2021-09-26 22:51:24 UTC
HMDB IDHMDB0243978
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Octanesulfonic acid
Description1-Octanesulfonic acid, also known as 1-octanesulfonate or N-octyl sulfate, belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom). Based on a literature review a significant number of articles have been published on 1-Octanesulfonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-octanesulfonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Octanesulfonic 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 HMDB0243978 (1-Octanesulfonic acid)

  Mrv1572004191603282D          

 12 11  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  2  0  0  0  0
 12 11  2  0  0  0  0
M  END
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3D MOL for HMDB0243978 (1-Octanesulfonic acid)

HMDB0243978
     RDKit          3D
1-Octanesulfonic acid
 30 29  0  0  0  0  0  0  0  0999 V2000
    4.5154   -1.0447    0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735   -0.8168    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    0.5996   -0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6486    0.7489   -0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5344    0.3833   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8297    0.5507   -0.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8983    0.1735    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2614    0.3231   -0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5539   -0.1096    0.7340 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.4502    0.6959    2.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3566   -1.5527    1.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0282    0.0721   -0.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3641   -0.9170    0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5155   -2.1244    1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5819   -0.4558    1.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0341   -1.5332   -0.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4108   -1.0390    0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8198    0.9778   -0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9560    1.2931    0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4925    1.8215   -1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6713    0.1090   -1.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753   -0.7043    0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5597    0.9682    0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9535    1.6124   -1.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8985   -0.0855   -1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482   -0.9018    0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8036    0.7865    1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3112   -0.3578   -1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3521    1.3560   -0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3948   -0.8291   -0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 12 30  1  0
M  END
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3D SDF for HMDB0243978 (1-Octanesulfonic acid)

  Mrv1572004191603282D          

 12 11  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  2  0  0  0  0
 12 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243978

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H18O3S/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3,(H,9,10,11)

> <INCHI_KEY>
WLGDAKIJYPIYLR-UHFFFAOYSA-N

> <FORMULA>
C8H18O3S

> <MOLECULAR_WEIGHT>
194.29

> <EXACT_MASS>
194.097665614

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.770755580423504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
octane-1-sulfonic acid

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
2.2939893233333324

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.43297352858354365

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
48.9329

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-octanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0243978 (1-Octanesulfonic acid)

HMDB0243978
     RDKit          3D
1-Octanesulfonic acid
 30 29  0  0  0  0  0  0  0  0999 V2000
    4.5154   -1.0447    0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735   -0.8168    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    0.5996   -0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6486    0.7489   -0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5344    0.3833   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8297    0.5507   -0.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8983    0.1735    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2614    0.3231   -0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5539   -0.1096    0.7340 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.4502    0.6959    2.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3566   -1.5527    1.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0282    0.0721   -0.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3641   -0.9170    0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5155   -2.1244    1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5819   -0.4558    1.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0341   -1.5332   -0.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4108   -1.0390    0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8198    0.9778   -0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9560    1.2931    0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4925    1.8215   -1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6713    0.1090   -1.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753   -0.7043    0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5597    0.9682    0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9535    1.6124   -1.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8985   -0.0855   -1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482   -0.9018    0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8036    0.7865    1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3112   -0.3578   -1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3521    1.3560   -0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3948   -0.8291   -0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 12 30  1  0
M  END
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PDB for HMDB0243978 (1-Octanesulfonic acid)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      15.289   4.207   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      14.726   2.104   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      13.186   4.771   0.000  0.00  0.00           O+0
HETATM   12  S   UNK     0      13.956   3.437   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   12                                                       
CONECT    9   12                                                            
CONECT   10   12                                                            
CONECT   11   12                                                            
CONECT   12    8    9   10   11                                             
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0243978 (1-Octanesulfonic acid)

COMPND    HMDB0243978
HETATM    1  C1  UNL     1       4.515  -1.045   0.788  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.174  -0.817   0.113  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.988   0.600  -0.317  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.649   0.749  -0.988  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.534   0.383  -0.047  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.830   0.551  -0.732  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.898   0.174   0.249  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.261   0.323  -0.383  1.00  0.00           C  
HETATM    9  S1  UNL     1      -4.554  -0.110   0.734  1.00  0.00           S  
HETATM   10  O1  UNL     1      -4.450   0.696   2.003  1.00  0.00           O  
HETATM   11  O2  UNL     1      -4.357  -1.553   1.125  1.00  0.00           O  
HETATM   12  O3  UNL     1      -6.028   0.072  -0.010  1.00  0.00           O  
HETATM   13  H1  UNL     1       5.364  -0.917   0.113  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.516  -2.124   1.103  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.582  -0.456   1.724  1.00  0.00           H  
HETATM   16  H4  UNL     1       3.034  -1.533  -0.692  1.00  0.00           H  
HETATM   17  H5  UNL     1       2.411  -1.039   0.912  1.00  0.00           H  
HETATM   18  H6  UNL     1       3.820   0.978  -0.941  1.00  0.00           H  
HETATM   19  H7  UNL     1       2.956   1.293   0.575  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.492   1.822  -1.260  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.671   0.109  -1.891  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.575  -0.704   0.196  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.560   0.968   0.883  1.00  0.00           H  
HETATM   24  H12 UNL     1      -0.954   1.612  -1.044  1.00  0.00           H  
HETATM   25  H13 UNL     1      -0.898  -0.085  -1.628  1.00  0.00           H  
HETATM   26  H14 UNL     1      -1.748  -0.902   0.526  1.00  0.00           H  
HETATM   27  H15 UNL     1      -1.804   0.786   1.152  1.00  0.00           H  
HETATM   28  H16 UNL     1      -3.311  -0.358  -1.247  1.00  0.00           H  
HETATM   29  H17 UNL     1      -3.352   1.356  -0.772  1.00  0.00           H  
HETATM   30  H18 UNL     1      -6.395  -0.829  -0.243  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7   24   25
CONECT    7    8   26   27
CONECT    8    9   28   29
CONECT    9   10   10   11   11
CONECT    9   12
CONECT   12   30
END
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SMILES for HMDB0243978 (1-Octanesulfonic acid)

CCCCCCCCS(O)(=O)=O
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INCHI for HMDB0243978 (1-Octanesulfonic acid)

InChI=1S/C8H18O3S/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3,(H,9,10,11)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-OctanesulfonateGenerator
1-OctanesulphonateGenerator
1-Octanesulphonic acidGenerator
Octane-1-sulfonateHMDB
Octane-1-sulphonateHMDB
Octane-1-sulphonic acidHMDB
1-Octanesulfonic acid, sodium saltHMDB
Sodium octyl sulfateHMDB
N-Octyl sulfateHMDB
Sodium 1-octanesulfonateHMDB
N-OctylsulfateHMDB
1-Octanesulfonic acid, ammonium saltHMDB
1-Octanesulfonic acidMeSH
Chemical FormulaC8H18O3S
Average Molecular Weight194.29
Monoisotopic Molecular Weight194.097665614
IUPAC Nameoctane-1-sulfonic acid
Traditional Name1-octanesulfonic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCS(O)(=O)=O
InChI Identifier
InChI=1S/C8H18O3S/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3,(H,9,10,11)
InChI KeyWLGDAKIJYPIYLR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfonic acids and derivatives
Sub ClassOrganosulfonic acids and derivatives
Direct ParentOrganosulfonic acids
Alternative Parents
Substituents
  • Alkanesulfonic acid
  • Sulfonyl
  • Organosulfonic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID45298
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound49939
PDB IDNot Available
ChEBI ID39422
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 ]