Hmdb loader

Showing metabocard for 2-Ethyl-1-hexanol sulfate (HMDB0033373)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:05:22 UTC
Update Date2023-02-21 17:23:16 UTC
HMDB IDHMDB0033373
Secondary Accession Numbers
  • HMDB33373
Metabolite Identification
Common Name2-Ethyl-1-hexanol sulfate
Description2-Ethyl-1-hexanol sulfate, also known as [(2-ethylhexyl)oxy]sulfonate or 2-ethylhexyl sulfuric acid, belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group). Based on a literature review a small amount of articles have been published on 2-Ethyl-1-hexanol sulfate.
Structure
Data?1677000196
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033373 (2-Ethyl-1-hexanol sulfate)


  Mrv0541 05061307052D          

 13 12  0  0  0  0            999 V2000
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
 12  7  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  2  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
M  END
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3D MOL for HMDB0033373 (2-Ethyl-1-hexanol sulfate)

HMDB0033373
     RDKit          3D
2-Ethyl-1-hexanol sulfate
 31 30  0  0  0  0  0  0  0  0999 V2000
    3.2022   -2.2121   -0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8495   -1.5219   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1125   -0.0717    0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0517    0.8634    0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2126    0.9663   -0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0936    2.1054    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3932    3.4191    0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1166   -0.2404    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3027   -0.0884   -0.6338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3466   -1.3599   -0.3440 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.7710   -0.9269   -0.4276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1065   -1.8478    1.0648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1164   -2.5956   -1.4668 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785   -3.2490   -0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8931   -2.1575    0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5615   -1.6666   -1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4220   -2.0367    0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163   -1.7239   -0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0187    0.0066    0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535    0.2377   -0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5421    1.8884    0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8265    0.5874    1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1381    1.0895   -1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3726    1.7913    1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895    2.1227   -0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497    3.4907   -0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1970    3.6639    1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1805    4.2138    0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690   -0.1107    1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6339   -1.1719    0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4323   -3.4653   -1.0934 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
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
 13 31  1  0
M  END
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3D SDF for HMDB0033373 (2-Ethyl-1-hexanol sulfate)


  Mrv0541 05061307052D          

 13 12  0  0  0  0            999 V2000
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
 12  7  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  2  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033373

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC(CC)COS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H18O4S/c1-3-5-6-8(4-2)7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H,9,10,11)

> <INCHI_KEY>
MHGOKSLTIUHUBF-UHFFFAOYSA-N

> <FORMULA>
C8H18O4S

> <MOLECULAR_WEIGHT>
210.291

> <EXACT_MASS>
210.092579754

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.446225209012113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2-ethylhexyl)oxy]sulfonic acid

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
2.5589865353333328

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2324681679823373

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
50.4013

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium ethasulfate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0033373 (2-Ethyl-1-hexanol sulfate)

HMDB0033373
     RDKit          3D
2-Ethyl-1-hexanol sulfate
 31 30  0  0  0  0  0  0  0  0999 V2000
    3.2022   -2.2121   -0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8495   -1.5219   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1125   -0.0717    0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0517    0.8634    0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2126    0.9663   -0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0936    2.1054    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3932    3.4191    0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1166   -0.2404    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3027   -0.0884   -0.6338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3466   -1.3599   -0.3440 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.7710   -0.9269   -0.4276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1065   -1.8478    1.0648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1164   -2.5956   -1.4668 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785   -3.2490   -0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8931   -2.1575    0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5615   -1.6666   -1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4220   -2.0367    0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163   -1.7239   -0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0187    0.0066    0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535    0.2377   -0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5421    1.8884    0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8265    0.5874    1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1381    1.0895   -1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3726    1.7913    1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895    2.1227   -0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497    3.4907   -0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1970    3.6639    1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1805    4.2138    0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690   -0.1107    1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6339   -1.1719    0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4323   -3.4653   -1.0934 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
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
 13 31  1  0
M  END
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PDB for HMDB0033373 (2-Ethyl-1-hexanol sulfate)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       3.080   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.700   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.470   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.390   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.700   2.667   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.550   6.668   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      12.114   4.565   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       9.446   6.105   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      10.010   4.001   0.000  0.00  0.00           O+0
HETATM   13  S   UNK     0      10.780   5.335   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    6                                                       
CONECT    6    5    8                                                       
CONECT    7    8   12                                                       
CONECT    8    4    6    7                                                  
CONECT    9   13                                                            
CONECT   10   13                                                            
CONECT   11   13                                                            
CONECT   12    7   13                                                       
CONECT   13    9   10   11   12                                             
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0033373 (2-Ethyl-1-hexanol sulfate)

COMPND    HMDB0033373
HETATM    1  C1  UNL     1       3.202  -2.212  -0.363  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.849  -1.522  -0.004  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.112  -0.072   0.114  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.052   0.863   0.536  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.213   0.966  -0.212  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.094   2.105   0.387  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.393   3.419   0.311  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.117  -0.240   0.110  1.00  0.00           C  
HETATM    9  O1  UNL     1      -2.303  -0.088  -0.634  1.00  0.00           O  
HETATM   10  S1  UNL     1      -3.347  -1.360  -0.344  1.00  0.00           S  
HETATM   11  O2  UNL     1      -4.771  -0.927  -0.428  1.00  0.00           O  
HETATM   12  O3  UNL     1      -3.106  -1.848   1.065  1.00  0.00           O  
HETATM   13  O4  UNL     1      -3.116  -2.596  -1.467  1.00  0.00           O  
HETATM   14  H1  UNL     1       2.979  -3.249  -0.690  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.893  -2.158   0.483  1.00  0.00           H  
HETATM   16  H3  UNL     1       3.561  -1.667  -1.262  1.00  0.00           H  
HETATM   17  H4  UNL     1       1.422  -2.037   0.856  1.00  0.00           H  
HETATM   18  H5  UNL     1       1.216  -1.724  -0.913  1.00  0.00           H  
HETATM   19  H6  UNL     1       3.019   0.007   0.822  1.00  0.00           H  
HETATM   20  H7  UNL     1       2.553   0.238  -0.896  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.542   1.888   0.662  1.00  0.00           H  
HETATM   22  H9  UNL     1       0.827   0.587   1.630  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.138   1.089  -1.290  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.373   1.791   1.389  1.00  0.00           H  
HETATM   25  H12 UNL     1      -1.990   2.123  -0.261  1.00  0.00           H  
HETATM   26  H13 UNL     1       0.250   3.491  -0.596  1.00  0.00           H  
HETATM   27  H14 UNL     1       0.197   3.664   1.218  1.00  0.00           H  
HETATM   28  H15 UNL     1      -1.180   4.214   0.236  1.00  0.00           H  
HETATM   29  H16 UNL     1      -1.469  -0.111   1.185  1.00  0.00           H  
HETATM   30  H17 UNL     1      -0.634  -1.172   0.014  1.00  0.00           H  
HETATM   31  H18 UNL     1      -3.432  -3.465  -1.093  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6    8   23
CONECT    6    7   24   25
CONECT    7   26   27   28
CONECT    8    9   29   30
CONECT    9   10
CONECT   10   11   11   12   12
CONECT   10   13
CONECT   13   31
END
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SMILES for HMDB0033373 (2-Ethyl-1-hexanol sulfate)

CCCCC(CC)COS(O)(=O)=O
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INCHI for HMDB0033373 (2-Ethyl-1-hexanol sulfate)

InChI=1S/C8H18O4S/c1-3-5-6-8(4-2)7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H,9,10,11)
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Synonyms
ValueSource
[(2-Ethylhexyl)oxy]sulfonic acidChEBI
Sulfuric acid, mono(2-ethylhexyl) esterChEBI
[(2-Ethylhexyl)oxy]sulfonateGenerator
[(2-Ethylhexyl)oxy]sulphonateGenerator
[(2-Ethylhexyl)oxy]sulphonic acidGenerator
Sulfate, mono(2-ethylhexyl) esterGenerator
Sulphate, mono(2-ethylhexyl) esterGenerator
Sulphuric acid, mono(2-ethylhexyl) esterGenerator
2-Ethyl-1-hexanol sulfuric acidGenerator
2-Ethyl-1-hexanol sulphateGenerator
2-Ethyl-1-hexanol sulphuric acidGenerator
2-Ethylhexyl sulfuric acidHMDB
2-Ethylhexyl sulphateHMDB
2-Ethylhexyl sulphuric acidHMDB
2-Ethyl-1-hexanol sulfateChEBI
Chemical FormulaC8H18O4S
Average Molecular Weight210.291
Monoisotopic Molecular Weight210.092579754
IUPAC Name[(2-ethylhexyl)oxy]sulfonic acid
Traditional Namesodium ethasulfate
CAS Registry Number126-92-1
SMILES
CCCCC(CC)COS(O)(=O)=O
InChI Identifier
InChI=1S/C8H18O4S/c1-3-5-6-8(4-2)7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H,9,10,11)
InChI KeyMHGOKSLTIUHUBF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfuric acids and derivatives
Sub ClassSulfuric acid esters
Direct ParentSulfuric acid monoesters
Alternative Parents
Substituents
  • Alkyl sulfate
  • Sulfate-ester
  • Sulfuric acid monoester
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.72 g/LALOGPS
logP0.93ALOGPS
logP2.56ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)-1.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.6 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity50.4 m³·mol⁻¹ChemAxon
Polarizability22.45 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+147.98131661259
DarkChem[M-H]-144.53831661259
DeepCCS[M+H]+145.33430932474
DeepCCS[M-H]-141.3130932474
DeepCCS[M-2H]-178.60230932474
DeepCCS[M+Na]+154.22630932474
AllCCS[M+H]+150.832859911
AllCCS[M+H-H2O]+147.232859911
AllCCS[M+NH4]+154.232859911
AllCCS[M+Na]+155.232859911
AllCCS[M-H]-147.232859911
AllCCS[M+Na-2H]-148.832859911
AllCCS[M+HCOO]-150.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Ethyl-1-hexanol sulfateCCCCC(CC)COS(O)(=O)=O2571.4Standard polar33892256
2-Ethyl-1-hexanol sulfateCCCCC(CC)COS(O)(=O)=O1378.3Standard non polar33892256
2-Ethyl-1-hexanol sulfateCCCCC(CC)COS(O)(=O)=O1535.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Ethyl-1-hexanol sulfate,1TMS,isomer #1CCCCC(CC)COS(=O)(=O)O[Si](C)(C)C1584.6Semi standard non polar33892256
2-Ethyl-1-hexanol sulfate,1TMS,isomer #1CCCCC(CC)COS(=O)(=O)O[Si](C)(C)C1637.1Standard non polar33892256
2-Ethyl-1-hexanol sulfate,1TBDMS,isomer #1CCCCC(CC)COS(=O)(=O)O[Si](C)(C)C(C)(C)C1802.5Semi standard non polar33892256
2-Ethyl-1-hexanol sulfate,1TBDMS,isomer #1CCCCC(CC)COS(=O)(=O)O[Si](C)(C)C(C)(C)C1913.4Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethyl-1-hexanol sulfate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0nos-7900000000-2a8ab8bbe5400632cbec2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethyl-1-hexanol sulfate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-1-hexanol sulfate 10V, Positive-QTOFsplash10-03di-2590000000-2b01d4a4ae3a3197b4582016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-1-hexanol sulfate 20V, Positive-QTOFsplash10-03di-6900000000-ba5c69b966af481ad44e2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-1-hexanol sulfate 40V, Positive-QTOFsplash10-052f-9000000000-1142d883a27ce6b370092016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-1-hexanol sulfate 10V, Negative-QTOFsplash10-0a4i-1190000000-cba593ce4297f47340622016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-1-hexanol sulfate 20V, Negative-QTOFsplash10-0a4j-9870000000-024f910a9e94ffc6b4702016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-1-hexanol sulfate 40V, Negative-QTOFsplash10-000t-9200000000-c71ec63465e23c8c48992016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-1-hexanol sulfate 10V, Positive-QTOFsplash10-0bt9-9200000000-3ac0a670686010e5888f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-1-hexanol sulfate 20V, Positive-QTOFsplash10-0a4i-9000000000-5be404f60dbd41e8e0612021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-1-hexanol sulfate 40V, Positive-QTOFsplash10-0a4i-9000000000-1d6c74a8718b616bafe12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-1-hexanol sulfate 10V, Negative-QTOFsplash10-0a4i-0090000000-c870babe24a33542d7b42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-1-hexanol sulfate 20V, Negative-QTOFsplash10-0a4i-4090000000-2eb52c1a496d615277442021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-1-hexanol sulfate 40V, Negative-QTOFsplash10-000t-9000000000-b6d4257277f8be3dc6392021-09-23Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011403
KNApSAcK IDNot Available
Chemspider ID29097
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound31364
PDB IDNot Available
ChEBI ID88117
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .