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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:01:30 UTC

Update Date

2022-03-07 02:55:30 UTC

HMDB ID

HMDB0037766

Secondary Accession Numbers

HMDB37766

Metabolite Identification

Common Name

3-Mercaptohexyl hexanoate

Description

3-Mercaptohexyl hexanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on 3-Mercaptohexyl hexanoate.

Structure

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

HMDB0037766
     RDKit          3D
3-Mercaptohexyl hexanoate
 39 38  0  0  0  0  0  0  0  0999 V2000
   -5.9074    0.5535   -1.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6396    0.6730   -0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2944   -0.7006   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0735   -0.6236    0.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8395   -0.1158   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498   -0.1231    0.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6393    0.8199    1.7376 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -1.1688    0.9723 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994   -1.2832    1.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420   -0.1261    1.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7083   -0.0837    0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5875   -1.6443    0.0153 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6101    1.1060    0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2511    1.2825   -1.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0934    0.1256   -1.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6370    0.5218   -2.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4553   -0.3474   -1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5981    1.4249   -1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8533    1.3922    0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8105    1.0892   -1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1126   -1.1021    0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0896   -1.3930   -1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8546   -1.5777    1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2873    0.1217    1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344   -0.7824   -0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0081    0.8957   -0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8872   -1.3088    2.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7153   -2.2455    1.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9763   -0.2898    2.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6819    0.8270    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8738   -0.0252   -0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7899   -2.3405    1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9689    2.0078    0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3542    1.1022    0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5129    1.5379   -1.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    2.1874   -1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6485   -0.3360   -0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613   -0.5797   -2.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8665    0.5293   -2.2987 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
M  END


  Mrv0541 02241210052D          

 15 14  0  0  0  0            999 V2000
    0.7743    0.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0497   -0.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822    0.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822    0.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0497    1.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0419    2.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822    2.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6090    1.4458    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2565   -0.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2565   -0.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6090    0.2955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5752   -0.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5752   -1.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060   -2.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060   -2.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  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
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
  9 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
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037766

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(=O)OCCC(S)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C12H24O2S/c1-3-5-6-8-12(13)14-10-9-11(15)7-4-2/h11,15H,3-10H2,1-2H3

> <INCHI_KEY>
KVXKOWZLYWBURN-UHFFFAOYSA-N

> <FORMULA>
C12H24O2S

> <MOLECULAR_WEIGHT>
232.383

> <EXACT_MASS>
232.149700702

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
28.33980329768398

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-sulfanylhexyl hexanoate

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
3.8579054269999995

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.046145108005677

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032807152409597

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
66.622

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-sulfanylhexyl hexanoate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0037766
     RDKit          3D
3-Mercaptohexyl hexanoate
 39 38  0  0  0  0  0  0  0  0999 V2000
   -5.9074    0.5535   -1.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6396    0.6730   -0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2944   -0.7006   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0735   -0.6236    0.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8395   -0.1158   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498   -0.1231    0.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6393    0.8199    1.7376 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -1.1688    0.9723 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994   -1.2832    1.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420   -0.1261    1.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7083   -0.0837    0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5875   -1.6443    0.0153 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6101    1.1060    0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2511    1.2825   -1.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0934    0.1256   -1.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6370    0.5218   -2.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4553   -0.3474   -1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5981    1.4249   -1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8533    1.3922    0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8105    1.0892   -1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1126   -1.1021    0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0896   -1.3930   -1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8546   -1.5777    1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2873    0.1217    1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344   -0.7824   -0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0081    0.8957   -0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8872   -1.3088    2.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7153   -2.2455    1.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9763   -0.2898    2.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6819    0.8270    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8738   -0.0252   -0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7899   -2.3405    1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9689    2.0078    0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3542    1.1022    0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5129    1.5379   -1.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    2.1874   -1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6485   -0.3360   -0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613   -0.5797   -2.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8665    0.5293   -2.2987 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       1.445   0.133   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.093  -0.720   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.460   0.133   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.460   1.845   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.093   2.699   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.078   4.411   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.460   5.441   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0      -3.003   2.699   0.000  0.00  0.00           S+0
HETATM    9  C   UNK     0       2.345  -0.106   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.345  -1.038   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.003   0.552   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.074  -1.772   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.074  -3.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.198  -3.973   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.198  -5.441   0.000  0.00  0.00           C+0
CONECT    1    2    9                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    4                                                            
CONECT    9    1   10   11                                                  
CONECT   10    9   12                                                       
CONECT   11    9                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0037766
HETATM    1  C1  UNL     1      -5.907   0.553  -1.577  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.640   0.673  -0.722  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.294  -0.701  -0.203  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.073  -0.624   0.645  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.839  -0.116  -0.060  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.750  -0.123   0.936  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.639   0.820   1.738  1.00  0.00           O  
HETATM    8  O2  UNL     1       0.135  -1.169   0.972  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.199  -1.283   1.863  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.142  -0.126   1.687  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.708  -0.084   0.266  1.00  0.00           C  
HETATM   12  S1  UNL     1       3.588  -1.644   0.015  1.00  0.00           S  
HETATM   13  C10 UNL     1       3.610   1.106   0.191  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.251   1.283  -1.163  1.00  0.00           C  
HETATM   15  C12 UNL     1       5.093   0.126  -1.582  1.00  0.00           C  
HETATM   16  H1  UNL     1      -5.637   0.522  -2.648  1.00  0.00           H  
HETATM   17  H2  UNL     1      -6.455  -0.347  -1.231  1.00  0.00           H  
HETATM   18  H3  UNL     1      -6.598   1.425  -1.373  1.00  0.00           H  
HETATM   19  H4  UNL     1      -4.853   1.392   0.076  1.00  0.00           H  
HETATM   20  H5  UNL     1      -3.810   1.089  -1.324  1.00  0.00           H  
HETATM   21  H6  UNL     1      -5.113  -1.102   0.445  1.00  0.00           H  
HETATM   22  H7  UNL     1      -4.090  -1.393  -1.052  1.00  0.00           H  
HETATM   23  H8  UNL     1      -2.855  -1.578   1.167  1.00  0.00           H  
HETATM   24  H9  UNL     1      -3.287   0.122   1.464  1.00  0.00           H  
HETATM   25  H10 UNL     1      -1.534  -0.782  -0.891  1.00  0.00           H  
HETATM   26  H11 UNL     1      -2.008   0.896  -0.488  1.00  0.00           H  
HETATM   27  H12 UNL     1       0.887  -1.309   2.928  1.00  0.00           H  
HETATM   28  H13 UNL     1       1.715  -2.245   1.667  1.00  0.00           H  
HETATM   29  H14 UNL     1       2.976  -0.290   2.422  1.00  0.00           H  
HETATM   30  H15 UNL     1       1.682   0.827   1.935  1.00  0.00           H  
HETATM   31  H16 UNL     1       1.874  -0.025  -0.434  1.00  0.00           H  
HETATM   32  H17 UNL     1       3.790  -2.341   1.221  1.00  0.00           H  
HETATM   33  H18 UNL     1       2.969   2.008   0.355  1.00  0.00           H  
HETATM   34  H19 UNL     1       4.354   1.102   0.987  1.00  0.00           H  
HETATM   35  H20 UNL     1       3.513   1.538  -1.948  1.00  0.00           H  
HETATM   36  H21 UNL     1       4.921   2.187  -1.070  1.00  0.00           H  
HETATM   37  H22 UNL     1       5.649  -0.336  -0.764  1.00  0.00           H  
HETATM   38  H23 UNL     1       4.461  -0.580  -2.149  1.00  0.00           H  
HETATM   39  H24 UNL     1       5.867   0.529  -2.299  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6   25   26
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   27   28
CONECT   10   11   29   30
CONECT   11   12   13   31
CONECT   12   32
CONECT   13   14   33   34
CONECT   14   15   35   36
CONECT   15   37   38   39
END

HMDB0037766
     RDKit          3D
3-Mercaptohexyl hexanoate
 39 38  0  0  0  0  0  0  0  0999 V2000
   -5.9074    0.5535   -1.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6396    0.6730   -0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2944   -0.7006   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0735   -0.6236    0.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8395   -0.1158   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498   -0.1231    0.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6393    0.8199    1.7376 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -1.1688    0.9723 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994   -1.2832    1.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420   -0.1261    1.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7083   -0.0837    0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5875   -1.6443    0.0153 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6101    1.1060    0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2511    1.2825   -1.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0934    0.1256   -1.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6370    0.5218   -2.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4553   -0.3474   -1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5981    1.4249   -1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8533    1.3922    0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8105    1.0892   -1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1126   -1.1021    0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0896   -1.3930   -1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8546   -1.5777    1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2873    0.1217    1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344   -0.7824   -0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0081    0.8957   -0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8872   -1.3088    2.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7153   -2.2455    1.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9763   -0.2898    2.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6819    0.8270    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8738   -0.0252   -0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7899   -2.3405    1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9689    2.0078    0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3542    1.1022    0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5129    1.5379   -1.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    2.1874   -1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6485   -0.3360   -0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613   -0.5797   -2.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8665    0.5293   -2.2987 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Mercaptohexyl hexanoic acid	Generator
3-Sulfanylhexyl hexanoic acid	Generator
3-Sulphanylhexyl hexanoate	Generator
3-Sulphanylhexyl hexanoic acid	Generator

Chemical Formula

C₁₂H₂₄O₂S

Average Molecular Weight

232.383

Monoisotopic Molecular Weight

232.149700702

IUPAC Name

3-sulfanylhexyl hexanoate

Traditional Name

3-sulfanylhexyl hexanoate

CAS Registry Number

145937-76-4

SMILES

CCCCCC(=O)OCCC(S)CCC

InChI Identifier

InChI=1S/C12H24O2S/c1-3-5-6-8-12(13)14-10-9-11(15)7-4-2/h11,15H,3-10H2,1-2H3

InChI Key

KVXKOWZLYWBURN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Alkylthiol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0037766)

Food

Fruit

Fruits (FooDB: FOOD00871)

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
Water Solubility	0.012 g/L	ALOGPS
logP	5.28	ALOGPS
logP	3.86	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	10.05	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	66.62 m³·mol⁻¹	ChemAxon
Polarizability	28.34 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	156.393	31661259
DarkChem	[M-H]-	153.406	31661259
DeepCCS	[M+H]+	156.705	30932474
DeepCCS	[M-H]-	153.038	30932474
DeepCCS	[M-2H]-	190.418	30932474
DeepCCS	[M+Na]+	166.081	30932474
AllCCS	[M+H]+	159.5	32859911
AllCCS	[M+H-H2O]+	156.4	32859911
AllCCS	[M+NH4]+	162.4	32859911
AllCCS	[M+Na]+	163.3	32859911
AllCCS	[M-H]-	159.2	32859911
AllCCS	[M+Na-2H]-	160.7	32859911
AllCCS	[M+HCOO]-	162.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.83 minutes	32390414
Predicted by Siyang on May 30, 2022	20.0273 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.21 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	29.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2981.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	659.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	247.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	395.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	477.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	903.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	943.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	155.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1740.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	560.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1834.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	592.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	457.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	595.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	644.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	26.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Mercaptohexyl hexanoate	CCCCCC(=O)OCCC(S)CCC	2064.1	Standard polar	33892256
3-Mercaptohexyl hexanoate	CCCCCC(=O)OCCC(S)CCC	1607.0	Standard non polar	33892256
3-Mercaptohexyl hexanoate	CCCCCC(=O)OCCC(S)CCC	1654.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Mercaptohexyl hexanoate,1TMS,isomer #1	CCCCCC(=O)OCCC(CCC)S[Si](C)(C)C	1789.0	Semi standard non polar	33892256
3-Mercaptohexyl hexanoate,1TMS,isomer #1	CCCCCC(=O)OCCC(CCC)S[Si](C)(C)C	1848.4	Standard non polar	33892256
3-Mercaptohexyl hexanoate,1TBDMS,isomer #1	CCCCCC(=O)OCCC(CCC)S[Si](C)(C)C(C)(C)C	2026.2	Semi standard non polar	33892256
3-Mercaptohexyl hexanoate,1TBDMS,isomer #1	CCCCCC(=O)OCCC(CCC)S[Si](C)(C)C(C)(C)C	2056.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Mercaptohexyl hexanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-000e-9400000000-2ff936716981c94d833a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Mercaptohexyl hexanoate 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 - 3-Mercaptohexyl hexanoate 10V, Positive-QTOF	splash10-001j-6790000000-b83694f4811b6c9f5440	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Mercaptohexyl hexanoate 20V, Positive-QTOF	splash10-067j-9500000000-c07fe4fd1c404509ef6e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Mercaptohexyl hexanoate 40V, Positive-QTOF	splash10-0a4l-9100000000-433cedf4cfa2662e8e64	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Mercaptohexyl hexanoate 10V, Negative-QTOF	splash10-000t-7950000000-a48b83aab82fb5083d34	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Mercaptohexyl hexanoate 20V, Negative-QTOF	splash10-00kb-9810000000-9c0019ff92d7896832d6	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Mercaptohexyl hexanoate 40V, Negative-QTOF	splash10-00ke-9100000000-9ba8e0c6fc54ed9dba1d	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Mercaptohexyl hexanoate 10V, Negative-QTOF	splash10-0002-7900000000-179e0d4889cc874dd9be	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Mercaptohexyl hexanoate 20V, Negative-QTOF	splash10-001j-6920000000-9da722fefcffcfbd0989	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Mercaptohexyl hexanoate 40V, Negative-QTOF	splash10-0002-9000000000-abc472bbcc6d0dbea9ae	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Mercaptohexyl hexanoate 10V, Positive-QTOF	splash10-0159-8910000000-a204c84da049b9d8aa59	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Mercaptohexyl hexanoate 20V, Positive-QTOF	splash10-008l-9100000000-a59629bfff1c02b0a55e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Mercaptohexyl hexanoate 40V, Positive-QTOF	splash10-0a5l-9100000000-4036804475242dca321a	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB018427

KNApSAcK ID

Not Available

Chemspider ID

467713

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

536987

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 3-Mercaptohexyl hexanoate (HMDB0037766)

MOL for HMDB0037766 (3-Mercaptohexyl hexanoate)

3D MOL for HMDB0037766 (3-Mercaptohexyl hexanoate)

3D SDF for HMDB0037766 (3-Mercaptohexyl hexanoate)

3D-SDF for HMDB0037766 (3-Mercaptohexyl hexanoate)

PDB for HMDB0037766 (3-Mercaptohexyl hexanoate)

3D PDB for HMDB0037766 (3-Mercaptohexyl hexanoate)

SMILES for HMDB0037766 (3-Mercaptohexyl hexanoate)

INCHI for HMDB0037766 (3-Mercaptohexyl hexanoate)

Structure for HMDB0037766 (3-Mercaptohexyl hexanoate)

3D Structure for HMDB0037766 (3-Mercaptohexyl hexanoate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra