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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:05:16 UTC

Update Date

2021-09-26 22:51:11 UTC

HMDB ID

HMDB0243865

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-Dodecanesulfonic acid

Description

1-Dodecanesulfonic acid, also known as 1-dodecanesulphonate, 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 small amount of articles have been published on 1-Dodecanesulfonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-dodecanesulfonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Dodecanesulfonic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0243865
     RDKit          3D
1-Dodecanesulfonic acid
 42 41  0  0  0  0  0  0  0  0999 V2000
   -5.9899    0.4794    1.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1679   -0.6672    1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0066   -0.0523    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1629   -1.1663   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9740   -0.6455   -1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576    0.1852   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1277    0.7288   -0.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9379   -0.4092   -1.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1658    0.0712   -2.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0673    0.8839   -1.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536    0.0714   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4585    0.9128    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0473    0.0230    2.0780 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.9270   -0.4068    2.9711 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9680    0.8822    2.8907 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9252   -1.3258    1.5344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6275    0.6849    2.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7934    1.4223    1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0798    0.2905    1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7749   -1.3178    0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8327   -1.2992    1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4567    0.5274   -0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4531    0.5844    0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365   -1.8063    0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7996   -1.7550   -0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2726   -0.1208   -1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4061   -1.5628   -1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5532    1.0579    0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6485   -0.4036    0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1934    1.4370   -1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525    1.3481   -0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2000   -1.0828   -0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2864   -0.9697   -2.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8831    0.7168   -3.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7057   -0.8363   -2.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5546    1.8087   -1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9540    1.1517   -2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1468   -0.7775   -0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734   -0.2381    0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3160    1.3259    0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8430    1.7632    1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5933   -1.5138    2.2376 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  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 16 42  1  0
M  END

  Mrv1652309102123052D          

 16 15  0  0  0  0            999 V2000
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    3.2704    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2217    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3967    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243865

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H26O3S/c1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15/h2-12H2,1H3,(H,13,14,15)

> <INCHI_KEY>
LDMOEFOXLIZJOW-UHFFFAOYSA-N

> <FORMULA>
C12H26O3S

> <MOLECULAR_WEIGHT>
250.4

> <EXACT_MASS>
250.160265871

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
30.232511845524034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dodecane-1-sulfonic acid

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
4.072263983333333

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.5855427919457954

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
67.3369

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dodecane-1-sulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0243865
     RDKit          3D
1-Dodecanesulfonic acid
 42 41  0  0  0  0  0  0  0  0999 V2000
   -5.9899    0.4794    1.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1679   -0.6672    1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0066   -0.0523    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1629   -1.1663   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9740   -0.6455   -1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576    0.1852   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1277    0.7288   -0.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9379   -0.4092   -1.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1658    0.0712   -2.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0673    0.8839   -1.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536    0.0714   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4585    0.9128    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0473    0.0230    2.0780 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.9270   -0.4068    2.9711 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9680    0.8822    2.8907 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9252   -1.3258    1.5344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6275    0.6849    2.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7934    1.4223    1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0798    0.2905    1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7749   -1.3178    0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8327   -1.2992    1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4567    0.5274   -0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4531    0.5844    0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365   -1.8063    0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7996   -1.7550   -0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2726   -0.1208   -1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4061   -1.5628   -1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5532    1.0579    0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6485   -0.4036    0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1934    1.4370   -1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525    1.3481   -0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2000   -1.0828   -0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2864   -0.9697   -2.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8831    0.7168   -3.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7057   -0.8363   -2.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5546    1.8087   -1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9540    1.1517   -2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1468   -0.7775   -0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734   -0.2381    0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3160    1.3259    0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8430    1.7632    1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5933   -1.5138    2.2376 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  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 16 42  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.577   5.335   0.000  0.00  0.00           C+0
HETATM   13  S   UNK     0      23.910   6.105   0.000  0.00  0.00           S+0
HETATM   14  O   UNK     0      25.244   6.875   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      24.680   4.771   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      23.140   7.438   0.000  0.00  0.00           O+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    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0243865
HETATM    1  C1  UNL     1      -5.990   0.479   1.591  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.168  -0.667   1.039  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.007  -0.052   0.287  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.163  -1.166  -0.278  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.974  -0.646  -1.049  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.058   0.185  -0.226  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.128   0.729  -0.978  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.938  -0.409  -1.519  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.166   0.071  -2.286  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.067   0.884  -1.393  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.554   0.071  -0.194  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.459   0.913   0.681  1.00  0.00           C  
HETATM   13  S1  UNL     1       5.047   0.023   2.078  1.00  0.00           S  
HETATM   14  O1  UNL     1       3.927  -0.407   2.971  1.00  0.00           O  
HETATM   15  O2  UNL     1       5.968   0.882   2.891  1.00  0.00           O  
HETATM   16  O3  UNL     1       5.925  -1.326   1.534  1.00  0.00           O  
HETATM   17  H1  UNL     1      -5.627   0.685   2.609  1.00  0.00           H  
HETATM   18  H2  UNL     1      -5.793   1.422   1.003  1.00  0.00           H  
HETATM   19  H3  UNL     1      -7.080   0.291   1.535  1.00  0.00           H  
HETATM   20  H4  UNL     1      -5.775  -1.318   0.370  1.00  0.00           H  
HETATM   21  H5  UNL     1      -4.833  -1.299   1.883  1.00  0.00           H  
HETATM   22  H6  UNL     1      -4.457   0.527  -0.555  1.00  0.00           H  
HETATM   23  H7  UNL     1      -3.453   0.584   0.993  1.00  0.00           H  
HETATM   24  H8  UNL     1      -2.837  -1.806   0.541  1.00  0.00           H  
HETATM   25  H9  UNL     1      -3.800  -1.755  -0.967  1.00  0.00           H  
HETATM   26  H10 UNL     1      -2.273  -0.121  -1.970  1.00  0.00           H  
HETATM   27  H11 UNL     1      -1.406  -1.563  -1.385  1.00  0.00           H  
HETATM   28  H12 UNL     1      -1.553   1.058   0.252  1.00  0.00           H  
HETATM   29  H13 UNL     1      -0.649  -0.404   0.648  1.00  0.00           H  
HETATM   30  H14 UNL     1      -0.193   1.437  -1.794  1.00  0.00           H  
HETATM   31  H15 UNL     1       0.752   1.348  -0.280  1.00  0.00           H  
HETATM   32  H16 UNL     1       1.200  -1.083  -0.702  1.00  0.00           H  
HETATM   33  H17 UNL     1       0.286  -0.970  -2.250  1.00  0.00           H  
HETATM   34  H18 UNL     1       1.883   0.717  -3.135  1.00  0.00           H  
HETATM   35  H19 UNL     1       2.706  -0.836  -2.633  1.00  0.00           H  
HETATM   36  H20 UNL     1       2.555   1.809  -1.082  1.00  0.00           H  
HETATM   37  H21 UNL     1       3.954   1.152  -2.029  1.00  0.00           H  
HETATM   38  H22 UNL     1       4.147  -0.777  -0.573  1.00  0.00           H  
HETATM   39  H23 UNL     1       2.673  -0.238   0.406  1.00  0.00           H  
HETATM   40  H24 UNL     1       5.316   1.326   0.117  1.00  0.00           H  
HETATM   41  H25 UNL     1       3.843   1.763   1.050  1.00  0.00           H  
HETATM   42  H26 UNL     1       6.593  -1.514   2.238  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7   28   29
CONECT    7    8   30   31
CONECT    8    9   32   33
CONECT    9   10   34   35
CONECT   10   11   36   37
CONECT   11   12   38   39
CONECT   12   13   40   41
CONECT   13   14   14   15   15
CONECT   13   16
CONECT   16   42
END

HMDB0243865
     RDKit          3D
1-Dodecanesulfonic acid
 42 41  0  0  0  0  0  0  0  0999 V2000
   -5.9899    0.4794    1.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1679   -0.6672    1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0066   -0.0523    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1629   -1.1663   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9740   -0.6455   -1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576    0.1852   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1277    0.7288   -0.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9379   -0.4092   -1.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1658    0.0712   -2.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0673    0.8839   -1.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536    0.0714   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4585    0.9128    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0473    0.0230    2.0780 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.9270   -0.4068    2.9711 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9680    0.8822    2.8907 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9252   -1.3258    1.5344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6275    0.6849    2.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7934    1.4223    1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0798    0.2905    1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7749   -1.3178    0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8327   -1.2992    1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4567    0.5274   -0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4531    0.5844    0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365   -1.8063    0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7996   -1.7550   -0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2726   -0.1208   -1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4061   -1.5628   -1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5532    1.0579    0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6485   -0.4036    0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1934    1.4370   -1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525    1.3481   -0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2000   -1.0828   -0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2864   -0.9697   -2.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8831    0.7168   -3.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7057   -0.8363   -2.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5546    1.8087   -1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9540    1.1517   -2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1468   -0.7775   -0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734   -0.2381    0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3160    1.3259    0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8430    1.7632    1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5933   -1.5138    2.2376 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  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 16 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Dodecanesulfonate	Generator
1-Dodecanesulphonate	Generator
1-Dodecanesulphonic acid	Generator
Dodecylsulfonic acid	HMDB
Dodecylsulfonic acid, ion (1-)	HMDB
Dodecylsulfonic acid, sodium salt	HMDB

Chemical Formula

C₁₂H₂₆O₃S

Average Molecular Weight

250.4

Monoisotopic Molecular Weight

250.160265871

IUPAC Name

dodecane-1-sulfonic acid

Traditional Name

dodecane-1-sulfonic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCS(O)(=O)=O

InChI Identifier

InChI=1S/C12H26O3S/c1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15/h2-12H2,1H3,(H,13,14,15)

InChI Key

LDMOEFOXLIZJOW-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).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfonic acids and derivatives

Sub Class

Organosulfonic acids and derivatives

Direct Parent

Organosulfonic acids

Alternative Parents

Substituents

Alkanesulfonic acid
Sulfonyl
Organosulfonic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.45	ALOGPS
logP	4.07	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	-0.59	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	67.34 m³·mol⁻¹	ChemAxon
Polarizability	30.23 Å³	ChemAxon
Number of Rings	0	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]+	162.475	30932474
DeepCCS	[M-H]-	158.454	30932474
DeepCCS	[M-2H]-	195.943	30932474
DeepCCS	[M+Na]+	171.665	30932474
AllCCS	[M+H]+	163.3	32859911
AllCCS	[M+H-H2O]+	160.0	32859911
AllCCS	[M+NH4]+	166.3	32859911
AllCCS	[M+Na]+	167.2	32859911
AllCCS	[M-H]-	162.8	32859911
AllCCS	[M+Na-2H]-	163.9	32859911
AllCCS	[M+HCOO]-	165.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Dodecanesulfonic acid	CCCCCCCCCCCCS(O)(=O)=O	3005.5	Standard polar	33892256
1-Dodecanesulfonic acid	CCCCCCCCCCCCS(O)(=O)=O	1808.3	Standard non polar	33892256
1-Dodecanesulfonic acid	CCCCCCCCCCCCS(O)(=O)=O	2017.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Dodecanesulfonic acid,1TMS,isomer #1	CCCCCCCCCCCCS(=O)(=O)O[Si](C)(C)C	2046.2	Semi standard non polar	33892256
1-Dodecanesulfonic acid,1TMS,isomer #1	CCCCCCCCCCCCS(=O)(=O)O[Si](C)(C)C	2038.6	Standard non polar	33892256
1-Dodecanesulfonic acid,1TMS,isomer #1	CCCCCCCCCCCCS(=O)(=O)O[Si](C)(C)C	2523.4	Standard polar	33892256
1-Dodecanesulfonic acid,1TBDMS,isomer #1	CCCCCCCCCCCCS(=O)(=O)O[Si](C)(C)C(C)(C)C	2284.6	Semi standard non polar	33892256
1-Dodecanesulfonic acid,1TBDMS,isomer #1	CCCCCCCCCCCCS(=O)(=O)O[Si](C)(C)C(C)(C)C	2303.9	Standard non polar	33892256
1-Dodecanesulfonic acid,1TBDMS,isomer #1	CCCCCCCCCCCCS(=O)(=O)O[Si](C)(C)C(C)(C)C	2564.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Dodecanesulfonic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-00l6-9700000000-f98ec4df438ef02dc25a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Dodecanesulfonic 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 - 1-Dodecanesulfonic acid 10V, Positive-QTOF	splash10-0uea-9460000000-e8a58aef6fbbb741fcb1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Dodecanesulfonic acid 20V, Positive-QTOF	splash10-0apj-9000000000-3e5342d1172872b67793	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Dodecanesulfonic acid 40V, Positive-QTOF	splash10-0a5c-9000000000-f49b51d4a6abef7f097f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Dodecanesulfonic acid 10V, Negative-QTOF	splash10-0002-0090000000-1f67a69c4796ca00c0bc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Dodecanesulfonic acid 20V, Negative-QTOF	splash10-0002-0090000000-1f67a69c4796ca00c0bc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Dodecanesulfonic acid 40V, Negative-QTOF	splash10-001i-9000000000-2d639867e8903ae34a84	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

14458

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15192

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 1-Dodecanesulfonic acid (HMDB0243865)

MOL for HMDB0243865 (1-Dodecanesulfonic acid)

3D MOL for HMDB0243865 (1-Dodecanesulfonic acid)

3D SDF for HMDB0243865 (1-Dodecanesulfonic acid)

3D-SDF for HMDB0243865 (1-Dodecanesulfonic acid)

PDB for HMDB0243865 (1-Dodecanesulfonic acid)

3D PDB for HMDB0243865 (1-Dodecanesulfonic acid)

SMILES for HMDB0243865 (1-Dodecanesulfonic acid)

INCHI for HMDB0243865 (1-Dodecanesulfonic acid)

Structure for HMDB0243865 (1-Dodecanesulfonic acid)

3D Structure for HMDB0243865 (1-Dodecanesulfonic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra