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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:05:19 UTC

Update Date

2021-09-26 22:51:11 UTC

HMDB ID

HMDB0243866

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-

Description

1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-, also known as sodium houttuyfonate, belongs to the class of organic compounds known as beta-hydroxy ketones. These are ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O group. Based on a literature review very few articles have been published on 1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-dodecanesulfonic acid, 1-hydroxy-3-oxo- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Dodecanesulfonic acid, 1-hydroxy-3-oxo- 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

HMDB0243866
     RDKit          3D
1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-
 42 41  0  0  0  0  0  0  0  0999 V2000
   -5.4078    1.8474   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7019    0.3896   -0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7750   -0.4544    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3469   -0.0771    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4280   -0.9159    0.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0064   -0.5983    0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6812   -0.8726   -0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750   -0.5405   -1.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421   -1.4075   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646   -1.0150   -0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175   -1.3773   -1.5867 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7719   -0.1561    0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1819    0.1117   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2459    0.7523   -1.2735 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0945    0.9259    1.2192 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.5718    0.8956    0.9343 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8919    0.0899    2.4733 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5317    2.4517    1.5509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5828    2.1758   -0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3433    2.4319   -0.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0546    1.9813    0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4661    0.2100   -1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7542    0.1445   -0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8600   -0.2083    1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8830   -1.5187    0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1546    0.9931    0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2068   -0.2759   -1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6767   -1.9874    0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6660   -0.8055    1.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7677    0.4897    0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851   -1.2005    1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3194   -0.2400   -1.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8432   -1.9580   -1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807    0.5299   -0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0515   -0.6227   -2.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5166   -1.2581    0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5589   -2.4948   -0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2228    0.7727    0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8458   -0.7563    1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6727   -0.9001   -0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5491    1.4166   -1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5236    3.0318    0.7472 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  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 18 42  1  0
M  END

  Mrv1652309102123052D          

 18 17  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
   10.6658    2.0329    0.0000 O   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
   12.0947    2.0329    0.0000 O   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  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243866

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCC(=O)CC(O)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H24O5S/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)18(15,16)17/h12,14H,2-10H2,1H3,(H,15,16,17)

> <INCHI_KEY>
OTIFKYZNUYSJOU-UHFFFAOYSA-N

> <FORMULA>
C12H24O5S

> <MOLECULAR_WEIGHT>
280.38

> <EXACT_MASS>
280.134445047

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
30.746055321985985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-hydroxy-3-oxododecane-1-sulfonic acid

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
2.760214031

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.485967133492693

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.0749157172587198

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5532266433744715

> <JCHEM_POLAR_SURFACE_AREA>
91.67

> <JCHEM_REFRACTIVITY>
69.19519999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-3-oxododecane-1-sulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0243866
     RDKit          3D
1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-
 42 41  0  0  0  0  0  0  0  0999 V2000
   -5.4078    1.8474   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7019    0.3896   -0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7750   -0.4544    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3469   -0.0771    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4280   -0.9159    0.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0064   -0.5983    0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6812   -0.8726   -0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750   -0.5405   -1.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421   -1.4075   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646   -1.0150   -0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175   -1.3773   -1.5867 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7719   -0.1561    0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1819    0.1117   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2459    0.7523   -1.2735 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0945    0.9259    1.2192 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.5718    0.8956    0.9343 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8919    0.0899    2.4733 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5317    2.4517    1.5509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5828    2.1758   -0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3433    2.4319   -0.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0546    1.9813    0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4661    0.2100   -1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7542    0.1445   -0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8600   -0.2083    1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8830   -1.5187    0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1546    0.9931    0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2068   -0.2759   -1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6767   -1.9874    0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6660   -0.8055    1.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7677    0.4897    0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851   -1.2005    1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3194   -0.2400   -1.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8432   -1.9580   -1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807    0.5299   -0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0515   -0.6227   -2.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5166   -1.2581    0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5589   -2.4948   -0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2228    0.7727    0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8458   -0.7563    1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6727   -0.9001   -0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5491    1.4166   -1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5236    3.0318    0.7472 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  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 18 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  O   UNK     0      19.909   3.795   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.577   5.335   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      22.577   3.795   0.000  0.00  0.00           O+0
HETATM   15  S   UNK     0      23.910   6.105   0.000  0.00  0.00           S+0
HETATM   16  O   UNK     0      25.244   6.875   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      24.680   4.771   0.000  0.00  0.00           O+0
HETATM   18  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   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0243866
HETATM    1  C1  UNL     1      -5.408   1.847  -0.121  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.702   0.390  -0.427  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.775  -0.454   0.414  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.347  -0.077   0.019  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.428  -0.916   0.854  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.006  -0.598   0.554  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.681  -0.873  -0.885  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.775  -0.541  -1.118  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.642  -1.408  -0.243  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.065  -1.015  -0.570  1.00  0.00           C  
HETATM   11  O1  UNL     1       3.617  -1.377  -1.587  1.00  0.00           O  
HETATM   12  C11 UNL     1       3.772  -0.156   0.417  1.00  0.00           C  
HETATM   13  C12 UNL     1       5.182   0.112  -0.065  1.00  0.00           C  
HETATM   14  O2  UNL     1       5.246   0.752  -1.273  1.00  0.00           O  
HETATM   15  S1  UNL     1       6.095   0.926   1.219  1.00  0.00           S  
HETATM   16  O3  UNL     1       7.572   0.896   0.934  1.00  0.00           O  
HETATM   17  O4  UNL     1       5.892   0.090   2.473  1.00  0.00           O  
HETATM   18  O5  UNL     1       5.532   2.452   1.551  1.00  0.00           O  
HETATM   19  H1  UNL     1      -4.583   2.176  -0.802  1.00  0.00           H  
HETATM   20  H2  UNL     1      -6.343   2.432  -0.299  1.00  0.00           H  
HETATM   21  H3  UNL     1      -5.055   1.981   0.913  1.00  0.00           H  
HETATM   22  H4  UNL     1      -5.466   0.210  -1.482  1.00  0.00           H  
HETATM   23  H5  UNL     1      -6.754   0.144  -0.169  1.00  0.00           H  
HETATM   24  H6  UNL     1      -4.860  -0.208   1.488  1.00  0.00           H  
HETATM   25  H7  UNL     1      -4.883  -1.519   0.201  1.00  0.00           H  
HETATM   26  H8  UNL     1      -3.155   0.993   0.206  1.00  0.00           H  
HETATM   27  H9  UNL     1      -3.207  -0.276  -1.064  1.00  0.00           H  
HETATM   28  H10 UNL     1      -2.677  -1.987   0.598  1.00  0.00           H  
HETATM   29  H11 UNL     1      -2.666  -0.806   1.941  1.00  0.00           H  
HETATM   30  H12 UNL     1      -0.768   0.490   0.721  1.00  0.00           H  
HETATM   31  H13 UNL     1      -0.385  -1.200   1.254  1.00  0.00           H  
HETATM   32  H14 UNL     1      -1.319  -0.240  -1.545  1.00  0.00           H  
HETATM   33  H15 UNL     1      -0.843  -1.958  -1.097  1.00  0.00           H  
HETATM   34  H16 UNL     1       0.981   0.530  -0.833  1.00  0.00           H  
HETATM   35  H17 UNL     1       1.052  -0.623  -2.186  1.00  0.00           H  
HETATM   36  H18 UNL     1       1.517  -1.258   0.823  1.00  0.00           H  
HETATM   37  H19 UNL     1       1.559  -2.495  -0.541  1.00  0.00           H  
HETATM   38  H20 UNL     1       3.223   0.773   0.641  1.00  0.00           H  
HETATM   39  H21 UNL     1       3.846  -0.756   1.357  1.00  0.00           H  
HETATM   40  H22 UNL     1       5.673  -0.900  -0.183  1.00  0.00           H  
HETATM   41  H23 UNL     1       4.549   1.417  -1.448  1.00  0.00           H  
HETATM   42  H24 UNL     1       5.524   3.032   0.747  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   22   23
CONECT    3    4   24   25
CONECT    4    5   26   27
CONECT    5    6   28   29
CONECT    6    7   30   31
CONECT    7    8   32   33
CONECT    8    9   34   35
CONECT    9   10   36   37
CONECT   10   11   11   12
CONECT   12   13   38   39
CONECT   13   14   15   40
CONECT   14   41
CONECT   15   16   16   17   17
CONECT   15   18
CONECT   18   42
END

HMDB0243866
     RDKit          3D
1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-
 42 41  0  0  0  0  0  0  0  0999 V2000
   -5.4078    1.8474   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7019    0.3896   -0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7750   -0.4544    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3469   -0.0771    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4280   -0.9159    0.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0064   -0.5983    0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6812   -0.8726   -0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750   -0.5405   -1.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421   -1.4075   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646   -1.0150   -0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175   -1.3773   -1.5867 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7719   -0.1561    0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1819    0.1117   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2459    0.7523   -1.2735 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0945    0.9259    1.2192 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.5718    0.8956    0.9343 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8919    0.0899    2.4733 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5317    2.4517    1.5509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5828    2.1758   -0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3433    2.4319   -0.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0546    1.9813    0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4661    0.2100   -1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7542    0.1445   -0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8600   -0.2083    1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8830   -1.5187    0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1546    0.9931    0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2068   -0.2759   -1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6767   -1.9874    0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6660   -0.8055    1.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7677    0.4897    0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851   -1.2005    1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3194   -0.2400   -1.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8432   -1.9580   -1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807    0.5299   -0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0515   -0.6227   -2.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5166   -1.2581    0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5589   -2.4948   -0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2228    0.7727    0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8458   -0.7563    1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6727   -0.9001   -0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5491    1.4166   -1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5236    3.0318    0.7472 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  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 18 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Sodium houttuyfonate	MeSH

Chemical Formula

C₁₂H₂₄O₅S

Average Molecular Weight

280.38

Monoisotopic Molecular Weight

280.134445047

IUPAC Name

1-hydroxy-3-oxododecane-1-sulfonic acid

Traditional Name

1-hydroxy-3-oxododecane-1-sulfonic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(=O)CC(O)S(O)(=O)=O

InChI Identifier

InChI=1S/C12H24O5S/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)18(15,16)17/h12,14H,2-10H2,1H3,(H,15,16,17)

InChI Key

OTIFKYZNUYSJOU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta-hydroxy ketones. These are ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Beta-hydroxy ketones

Alternative Parents

Substituents

Beta-hydroxy ketone
Alkanesulfonic acid
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
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	1.03	ALOGPS
logP	2.76	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	-1.1	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.67 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	69.2 m³·mol⁻¹	ChemAxon
Polarizability	30.75 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]+	168.224	30932474
DeepCCS	[M-H]-	164.257	30932474
DeepCCS	[M-2H]-	200.748	30932474
DeepCCS	[M+Na]+	177.04	30932474
AllCCS	[M+H]+	168.8	32859911
AllCCS	[M+H-H2O]+	165.6	32859911
AllCCS	[M+NH4]+	171.6	32859911
AllCCS	[M+Na]+	172.5	32859911
AllCCS	[M-H]-	166.3	32859911
AllCCS	[M+Na-2H]-	167.2	32859911
AllCCS	[M+HCOO]-	168.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-	CCCCCCCCCC(=O)CC(O)S(O)(=O)=O	3828.0	Standard polar	33892256
1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-	CCCCCCCCCC(=O)CC(O)S(O)(=O)=O	1807.8	Standard non polar	33892256
1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-	CCCCCCCCCC(=O)CC(O)S(O)(=O)=O	2206.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-,2TMS,isomer #1	CCCCCCCCCC(=O)CC(O[Si](C)(C)C)S(=O)(=O)O[Si](C)(C)C	2284.1	Semi standard non polar	33892256
1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-,2TMS,isomer #1	CCCCCCCCCC(=O)CC(O[Si](C)(C)C)S(=O)(=O)O[Si](C)(C)C	2393.0	Standard non polar	33892256
1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-,2TMS,isomer #1	CCCCCCCCCC(=O)CC(O[Si](C)(C)C)S(=O)(=O)O[Si](C)(C)C	2749.9	Standard polar	33892256
1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-,2TMS,isomer #2	CCCCCCCCCC(=CC(O[Si](C)(C)C)S(=O)(=O)O)O[Si](C)(C)C	2393.5	Semi standard non polar	33892256
1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-,2TMS,isomer #2	CCCCCCCCCC(=CC(O[Si](C)(C)C)S(=O)(=O)O)O[Si](C)(C)C	2446.1	Standard non polar	33892256
1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-,2TMS,isomer #2	CCCCCCCCCC(=CC(O[Si](C)(C)C)S(=O)(=O)O)O[Si](C)(C)C	2978.6	Standard polar	33892256
1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-,2TMS,isomer #3	CCCCCCCCC=C(CC(O[Si](C)(C)C)S(=O)(=O)O)O[Si](C)(C)C	2353.5	Semi standard non polar	33892256
1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-,2TMS,isomer #3	CCCCCCCCC=C(CC(O[Si](C)(C)C)S(=O)(=O)O)O[Si](C)(C)C	2415.8	Standard non polar	33892256
1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-,2TMS,isomer #3	CCCCCCCCC=C(CC(O[Si](C)(C)C)S(=O)(=O)O)O[Si](C)(C)C	2957.1	Standard polar	33892256
1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-,2TMS,isomer #4	CCCCCCCCCC(=CC(O)S(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	2401.2	Semi standard non polar	33892256
1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-,2TMS,isomer #4	CCCCCCCCCC(=CC(O)S(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	2439.0	Standard non polar	33892256
1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-,2TMS,isomer #4	CCCCCCCCCC(=CC(O)S(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	2872.9	Standard polar	33892256
1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-,2TMS,isomer #5	CCCCCCCCC=C(CC(O)S(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	2402.9	Semi standard non polar	33892256
1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-,2TMS,isomer #5	CCCCCCCCC=C(CC(O)S(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	2400.8	Standard non polar	33892256
1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-,2TMS,isomer #5	CCCCCCCCC=C(CC(O)S(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	2873.5	Standard polar	33892256
1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-,3TMS,isomer #1	CCCCCCCCCC(=CC(O[Si](C)(C)C)S(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	2468.6	Semi standard non polar	33892256
1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-,3TMS,isomer #1	CCCCCCCCCC(=CC(O[Si](C)(C)C)S(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	2565.2	Standard non polar	33892256
1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-,3TMS,isomer #1	CCCCCCCCCC(=CC(O[Si](C)(C)C)S(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	2671.5	Standard polar	33892256
1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-,3TMS,isomer #2	CCCCCCCCC=C(CC(O[Si](C)(C)C)S(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	2421.7	Semi standard non polar	33892256
1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-,3TMS,isomer #2	CCCCCCCCC=C(CC(O[Si](C)(C)C)S(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	2535.1	Standard non polar	33892256
1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-,3TMS,isomer #2	CCCCCCCCC=C(CC(O[Si](C)(C)C)S(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	2683.4	Standard polar	33892256
1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-,2TBDMS,isomer #1	CCCCCCCCCC(=O)CC(O[Si](C)(C)C(C)(C)C)S(=O)(=O)O[Si](C)(C)C(C)(C)C	2743.7	Semi standard non polar	33892256
1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-,2TBDMS,isomer #1	CCCCCCCCCC(=O)CC(O[Si](C)(C)C(C)(C)C)S(=O)(=O)O[Si](C)(C)C(C)(C)C	2925.9	Standard non polar	33892256
1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-,2TBDMS,isomer #1	CCCCCCCCCC(=O)CC(O[Si](C)(C)C(C)(C)C)S(=O)(=O)O[Si](C)(C)C(C)(C)C	2872.5	Standard polar	33892256
1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-,2TBDMS,isomer #2	CCCCCCCCCC(=CC(O[Si](C)(C)C(C)(C)C)S(=O)(=O)O)O[Si](C)(C)C(C)(C)C	2899.6	Semi standard non polar	33892256
1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-,2TBDMS,isomer #2	CCCCCCCCCC(=CC(O[Si](C)(C)C(C)(C)C)S(=O)(=O)O)O[Si](C)(C)C(C)(C)C	2980.9	Standard non polar	33892256
1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-,2TBDMS,isomer #2	CCCCCCCCCC(=CC(O[Si](C)(C)C(C)(C)C)S(=O)(=O)O)O[Si](C)(C)C(C)(C)C	3090.8	Standard polar	33892256
1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-,2TBDMS,isomer #3	CCCCCCCCC=C(CC(O[Si](C)(C)C(C)(C)C)S(=O)(=O)O)O[Si](C)(C)C(C)(C)C	2812.7	Semi standard non polar	33892256
1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-,2TBDMS,isomer #3	CCCCCCCCC=C(CC(O[Si](C)(C)C(C)(C)C)S(=O)(=O)O)O[Si](C)(C)C(C)(C)C	2940.3	Standard non polar	33892256
1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-,2TBDMS,isomer #3	CCCCCCCCC=C(CC(O[Si](C)(C)C(C)(C)C)S(=O)(=O)O)O[Si](C)(C)C(C)(C)C	3057.8	Standard polar	33892256
1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-,2TBDMS,isomer #4	CCCCCCCCCC(=CC(O)S(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2888.7	Semi standard non polar	33892256
1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-,2TBDMS,isomer #4	CCCCCCCCCC(=CC(O)S(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2976.4	Standard non polar	33892256
1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-,2TBDMS,isomer #4	CCCCCCCCCC(=CC(O)S(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2987.2	Standard polar	33892256
1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-,2TBDMS,isomer #5	CCCCCCCCC=C(CC(O)S(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2874.8	Semi standard non polar	33892256
1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-,2TBDMS,isomer #5	CCCCCCCCC=C(CC(O)S(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2919.8	Standard non polar	33892256
1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-,2TBDMS,isomer #5	CCCCCCCCC=C(CC(O)S(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2981.9	Standard polar	33892256
1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-,3TBDMS,isomer #1	CCCCCCCCCC(=CC(O[Si](C)(C)C(C)(C)C)S(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3135.9	Semi standard non polar	33892256
1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-,3TBDMS,isomer #1	CCCCCCCCCC(=CC(O[Si](C)(C)C(C)(C)C)S(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3346.6	Standard non polar	33892256
1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-,3TBDMS,isomer #1	CCCCCCCCCC(=CC(O[Si](C)(C)C(C)(C)C)S(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2869.3	Standard polar	33892256
1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-,3TBDMS,isomer #2	CCCCCCCCC=C(CC(O[Si](C)(C)C(C)(C)C)S(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3074.2	Semi standard non polar	33892256
1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-,3TBDMS,isomer #2	CCCCCCCCC=C(CC(O[Si](C)(C)C(C)(C)C)S(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3304.1	Standard non polar	33892256
1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-,3TBDMS,isomer #2	CCCCCCCCC=C(CC(O[Si](C)(C)C(C)(C)C)S(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2866.5	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, 1-hydroxy-3-oxo- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-6900000000-9db1b91534cad2c0ec21	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Dodecanesulfonic acid, 1-hydroxy-3-oxo- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Dodecanesulfonic acid, 1-hydroxy-3-oxo- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Dodecanesulfonic acid, 1-hydroxy-3-oxo- GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Dodecanesulfonic acid, 1-hydroxy-3-oxo- GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Dodecanesulfonic acid, 1-hydroxy-3-oxo- GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Dodecanesulfonic acid, 1-hydroxy-3-oxo- GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Dodecanesulfonic acid, 1-hydroxy-3-oxo- GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Dodecanesulfonic acid, 1-hydroxy-3-oxo- GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Dodecanesulfonic acid, 1-hydroxy-3-oxo- GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	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, 1-hydroxy-3-oxo- 10V, Positive-QTOF	splash10-001i-0690000000-7e12cee4b72a42042bf3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Dodecanesulfonic acid, 1-hydroxy-3-oxo- 20V, Positive-QTOF	splash10-0ac0-9300000000-3c911cac854b2b21fef3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Dodecanesulfonic acid, 1-hydroxy-3-oxo- 40V, Positive-QTOF	splash10-0apm-9000000000-72751dc85f387c2cf3a0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Dodecanesulfonic acid, 1-hydroxy-3-oxo- 10V, Negative-QTOF	splash10-004i-0090000000-2a4ffb47b21d238a6776	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Dodecanesulfonic acid, 1-hydroxy-3-oxo- 20V, Negative-QTOF	splash10-001i-9010000000-905e46f4d69e989c3225	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Dodecanesulfonic acid, 1-hydroxy-3-oxo- 40V, Negative-QTOF	splash10-001i-9000000000-7dfc22e098af256a9ed5	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

8102063

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9926429

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, 1-hydroxy-3-oxo- (HMDB0243866)

MOL for HMDB0243866 (1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-)

3D MOL for HMDB0243866 (1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-)

3D SDF for HMDB0243866 (1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-)

3D-SDF for HMDB0243866 (1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-)

PDB for HMDB0243866 (1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-)

3D PDB for HMDB0243866 (1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-)

SMILES for HMDB0243866 (1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-)

INCHI for HMDB0243866 (1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-)

Structure for HMDB0243866 (1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-)

3D Structure for HMDB0243866 (1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra