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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:14:18 UTC

Update Date

2021-09-26 23:15:35 UTC

HMDB ID

HMDB0258592

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Sulfobutyl ether

Description

Sulfobutyl ether 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 Sulfobutyl ether. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sulfobutyl ether is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sulfobutyl ether 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

HMDB0258592
     RDKit          3D
Sulfobutyl ether
 35 34  0  0  0  0  0  0  0  0999 V2000
   -1.7257    3.1372    0.9366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5133    1.9118    1.3841 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.4037    2.4819    2.5054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5265    0.8205    2.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680    1.3375    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1721    0.7376   -1.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219   -0.4705   -1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0098   -0.5708   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4604   -1.8250   -1.2520 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8248   -1.9147   -0.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7399   -0.8873   -1.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1363   -1.0777   -0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2329   -0.9750    0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7362    0.5820    1.2353 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.9909    0.5869    2.7327 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3141    0.8791    0.9342 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7201    1.7723    0.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0421    0.2915    2.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3745    0.6976    0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2353    2.2463   -0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6508    1.5628   -1.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1563    0.6734   -1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9244   -1.4199   -0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3648   -0.6639   -2.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4504    0.2372   -1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8764   -0.5963    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8487   -1.9204    0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038   -2.9388   -1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.9995   -2.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412    0.1532   -1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8476   -0.3923   -1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4323   -2.1167   -1.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6828   -1.8015    1.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147   -1.1587    0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6304    1.6203    0.9024 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  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  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 17 35  1  0
M  END

  Mrv1652309112122142D          

 17 16  0  0  0  0            999 V2000
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441    2.5559    0.0000 O   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 O   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
    7.4763    1.8414    0.0000 S   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  1  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  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258592

> <DATABASE_NAME>
hmdb

> <SMILES>
OS(=O)(=O)CCCCOCCCCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H18O7S2/c9-16(10,11)7-3-1-5-15-6-2-4-8-17(12,13)14/h1-8H2,(H,9,10,11)(H,12,13,14)

> <INCHI_KEY>
NZAQRZWBQUIBSF-UHFFFAOYSA-N

> <FORMULA>
C8H18O7S2

> <MOLECULAR_WEIGHT>
290.35

> <EXACT_MASS>
290.049395268

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
28.322739515516332

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(4-sulfobutoxy)butane-1-sulfonic acid

> <ALOGPS_LOGP>
-2.18

> <JCHEM_LOGP>
-0.6802243343333333

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-0.5006496608164301

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.1025043673284065

> <JCHEM_PKA_STRONGEST_BASIC>
-4.123112150667421

> <JCHEM_POLAR_SURFACE_AREA>
117.97000000000001

> <JCHEM_REFRACTIVITY>
61.405100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(4-sulfobutoxy)butane-1-sulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258592
     RDKit          3D
Sulfobutyl ether
 35 34  0  0  0  0  0  0  0  0999 V2000
   -1.7257    3.1372    0.9366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5133    1.9118    1.3841 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.4037    2.4819    2.5054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5265    0.8205    2.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680    1.3375    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1721    0.7376   -1.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219   -0.4705   -1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0098   -0.5708   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4604   -1.8250   -1.2520 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8248   -1.9147   -0.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7399   -0.8873   -1.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1363   -1.0777   -0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2329   -0.9750    0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7362    0.5820    1.2353 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.9909    0.5869    2.7327 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3141    0.8791    0.9342 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7201    1.7723    0.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0421    0.2915    2.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3745    0.6976    0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2353    2.2463   -0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6508    1.5628   -1.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1563    0.6734   -1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9244   -1.4199   -0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3648   -0.6639   -2.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4504    0.2372   -1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8764   -0.5963    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8487   -1.9204    0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038   -2.9388   -1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.9995   -2.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412    0.1532   -1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8476   -0.3923   -1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4323   -2.1167   -1.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6828   -1.8015    1.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147   -1.1587    0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6304    1.6203    0.9024 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  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  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 17 35  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       0.619   3.437   0.000  0.00  0.00           S+0
HETATM    5  O   UNK     0      -0.715   4.207   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -0.151   2.104   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       1.389   4.771   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       7.287   2.667   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM   14  S   UNK     0      13.956   3.437   0.000  0.00  0.00           S+0
HETATM   15  O   UNK     0      15.289   4.207   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      14.726   2.104   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      13.186   4.771   0.000  0.00  0.00           O+0
CONECT    1    2    8                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4                                                            
CONECT    8    1    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0258592
HETATM    1  O1  UNL     1      -1.726   3.137   0.937  1.00  0.00           O  
HETATM    2  S1  UNL     1      -2.513   1.912   1.384  1.00  0.00           S  
HETATM    3  O2  UNL     1      -3.404   2.482   2.505  1.00  0.00           O  
HETATM    4  O3  UNL     1      -1.526   0.821   2.151  1.00  0.00           O  
HETATM    5  C1  UNL     1      -3.568   1.338   0.159  1.00  0.00           C  
HETATM    6  C2  UNL     1      -3.172   0.738  -1.088  1.00  0.00           C  
HETATM    7  C3  UNL     1      -2.422  -0.471  -1.325  1.00  0.00           C  
HETATM    8  C4  UNL     1      -1.010  -0.571  -0.861  1.00  0.00           C  
HETATM    9  O4  UNL     1      -0.460  -1.825  -1.252  1.00  0.00           O  
HETATM   10  C5  UNL     1       0.825  -1.915  -0.786  1.00  0.00           C  
HETATM   11  C6  UNL     1       1.740  -0.887  -1.359  1.00  0.00           C  
HETATM   12  C7  UNL     1       3.136  -1.078  -0.850  1.00  0.00           C  
HETATM   13  C8  UNL     1       3.233  -0.975   0.624  1.00  0.00           C  
HETATM   14  S2  UNL     1       2.736   0.582   1.235  1.00  0.00           S  
HETATM   15  O5  UNL     1       2.991   0.587   2.733  1.00  0.00           O  
HETATM   16  O6  UNL     1       1.314   0.879   0.934  1.00  0.00           O  
HETATM   17  O7  UNL     1       3.720   1.772   0.540  1.00  0.00           O  
HETATM   18  H1  UNL     1      -2.042   0.291   2.796  1.00  0.00           H  
HETATM   19  H2  UNL     1      -4.374   0.698   0.691  1.00  0.00           H  
HETATM   20  H3  UNL     1      -4.235   2.246  -0.124  1.00  0.00           H  
HETATM   21  H4  UNL     1      -2.651   1.563  -1.742  1.00  0.00           H  
HETATM   22  H5  UNL     1      -4.156   0.673  -1.724  1.00  0.00           H  
HETATM   23  H6  UNL     1      -2.924  -1.420  -0.977  1.00  0.00           H  
HETATM   24  H7  UNL     1      -2.365  -0.664  -2.456  1.00  0.00           H  
HETATM   25  H8  UNL     1      -0.450   0.237  -1.353  1.00  0.00           H  
HETATM   26  H9  UNL     1      -0.876  -0.596   0.233  1.00  0.00           H  
HETATM   27  H10 UNL     1       0.849  -1.920   0.336  1.00  0.00           H  
HETATM   28  H11 UNL     1       1.204  -2.939  -1.059  1.00  0.00           H  
HETATM   29  H12 UNL     1       1.780  -0.999  -2.492  1.00  0.00           H  
HETATM   30  H13 UNL     1       1.441   0.153  -1.199  1.00  0.00           H  
HETATM   31  H14 UNL     1       3.848  -0.392  -1.366  1.00  0.00           H  
HETATM   32  H15 UNL     1       3.432  -2.117  -1.131  1.00  0.00           H  
HETATM   33  H16 UNL     1       2.683  -1.801   1.133  1.00  0.00           H  
HETATM   34  H17 UNL     1       4.315  -1.159   0.913  1.00  0.00           H  
HETATM   35  H18 UNL     1       4.630   1.620   0.902  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   18
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8   23   24
CONECT    8    9   25   26
CONECT    9   10
CONECT   10   11   27   28
CONECT   11   12   29   30
CONECT   12   13   31   32
CONECT   13   14   33   34
CONECT   14   15   15   16   16
CONECT   14   17
CONECT   17   35
END

HMDB0258592
     RDKit          3D
Sulfobutyl ether
 35 34  0  0  0  0  0  0  0  0999 V2000
   -1.7257    3.1372    0.9366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5133    1.9118    1.3841 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.4037    2.4819    2.5054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5265    0.8205    2.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680    1.3375    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1721    0.7376   -1.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219   -0.4705   -1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0098   -0.5708   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4604   -1.8250   -1.2520 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8248   -1.9147   -0.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7399   -0.8873   -1.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1363   -1.0777   -0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2329   -0.9750    0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7362    0.5820    1.2353 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.9909    0.5869    2.7327 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3141    0.8791    0.9342 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7201    1.7723    0.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0421    0.2915    2.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3745    0.6976    0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2353    2.2463   -0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6508    1.5628   -1.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1563    0.6734   -1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9244   -1.4199   -0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3648   -0.6639   -2.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4504    0.2372   -1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8764   -0.5963    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8487   -1.9204    0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038   -2.9388   -1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.9995   -2.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412    0.1532   -1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8476   -0.3923   -1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4323   -2.1167   -1.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6828   -1.8015    1.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147   -1.1587    0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6304    1.6203    0.9024 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  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  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 17 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Sulphobutyl ether	Generator
4-(4-Sulfobutoxy)butane-1-sulfonate	HMDB
4-(4-Sulphobutoxy)butane-1-sulphonate	HMDB
4-(4-Sulphobutoxy)butane-1-sulphonic acid	HMDB

Chemical Formula

C₈H₁₈O₇S₂

Average Molecular Weight

290.35

Monoisotopic Molecular Weight

290.049395268

IUPAC Name

4-(4-sulfobutoxy)butane-1-sulfonic acid

Traditional Name

4-(4-sulfobutoxy)butane-1-sulfonic acid

CAS Registry Number

Not Available

SMILES

OS(=O)(=O)CCCCOCCCCS(O)(=O)=O

InChI Identifier

InChI=1S/C8H18O7S2/c9-16(10,11)7-3-1-5-15-6-2-4-8-17(12,13)14/h1-8H2,(H,9,10,11)(H,12,13,14)

InChI Key

NZAQRZWBQUIBSF-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
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen 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	-2.2	ALOGPS
logP	-0.68	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	-1.1	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	117.97 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	61.41 m³·mol⁻¹	ChemAxon
Polarizability	28.32 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	158.029	30932474
DeepCCS	[M-H]-	154.474	30932474
DeepCCS	[M-2H]-	191.477	30932474
DeepCCS	[M+Na]+	167.14	30932474
AllCCS	[M+H]+	159.4	32859911
AllCCS	[M+H-H2O]+	156.5	32859911
AllCCS	[M+NH4]+	162.1	32859911
AllCCS	[M+Na]+	162.9	32859911
AllCCS	[M-H]-	158.2	32859911
AllCCS	[M+Na-2H]-	159.0	32859911
AllCCS	[M+HCOO]-	160.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sulfobutyl ether	OS(=O)(=O)CCCCOCCCCS(O)(=O)=O	4757.9	Standard polar	33892256
Sulfobutyl ether	OS(=O)(=O)CCCCOCCCCS(O)(=O)=O	1874.2	Standard non polar	33892256
Sulfobutyl ether	OS(=O)(=O)CCCCOCCCCS(O)(=O)=O	2583.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sulfobutyl ether,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)CCCCOCCCCS(=O)(=O)O	2444.9	Semi standard non polar	33892256
Sulfobutyl ether,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)CCCCOCCCCS(=O)(=O)O	2355.9	Standard non polar	33892256
Sulfobutyl ether,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)CCCCOCCCCS(=O)(=O)O	3955.3	Standard polar	33892256
Sulfobutyl ether,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)CCCCOCCCCS(=O)(=O)O[Si](C)(C)C	2512.6	Semi standard non polar	33892256
Sulfobutyl ether,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)CCCCOCCCCS(=O)(=O)O[Si](C)(C)C	2508.7	Standard non polar	33892256
Sulfobutyl ether,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)CCCCOCCCCS(=O)(=O)O[Si](C)(C)C	3421.9	Standard polar	33892256
Sulfobutyl ether,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCCCOCCCCS(=O)(=O)O	2695.3	Semi standard non polar	33892256
Sulfobutyl ether,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCCCOCCCCS(=O)(=O)O	2640.2	Standard non polar	33892256
Sulfobutyl ether,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCCCOCCCCS(=O)(=O)O	3920.2	Standard polar	33892256
Sulfobutyl ether,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCCCOCCCCS(=O)(=O)O[Si](C)(C)C(C)(C)C	2982.5	Semi standard non polar	33892256
Sulfobutyl ether,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCCCOCCCCS(=O)(=O)O[Si](C)(C)C(C)(C)C	3086.1	Standard non polar	33892256
Sulfobutyl ether,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCCCOCCCCS(=O)(=O)O[Si](C)(C)C(C)(C)C	3397.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfobutyl ether GC-MS (Non-derivatized) - 70eV, Positive	splash10-05a9-4910000000-d8b1fc408d387e4d2597	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfobutyl ether GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

14655792

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12856218

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 Sulfobutyl ether (HMDB0258592)

MOL for HMDB0258592 (Sulfobutyl ether)

3D MOL for HMDB0258592 (Sulfobutyl ether)

3D SDF for HMDB0258592 (Sulfobutyl ether)

3D-SDF for HMDB0258592 (Sulfobutyl ether)

PDB for HMDB0258592 (Sulfobutyl ether)

3D PDB for HMDB0258592 (Sulfobutyl ether)

SMILES for HMDB0258592 (Sulfobutyl ether)

INCHI for HMDB0258592 (Sulfobutyl ether)

Structure for HMDB0258592 (Sulfobutyl ether)

3D Structure for HMDB0258592 (Sulfobutyl ether)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra