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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:17:41 UTC

Update Date

2022-03-07 02:56:00 UTC

HMDB ID

HMDB0038947

Secondary Accession Numbers

HMDB38947

Metabolite Identification

Common Name

(S)-3-Methylthiohexyl hexanoate

Description

(S)-3-Methylthiohexyl hexanoate, also known as 3-(methylsulfanyl)hexyl hexanoic acid, 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 (S)-3-Methylthiohexyl hexanoate.

Structure

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

HMDB0038947
     RDKit          3D
(S)-3-Methylthiohexyl hexanoate
 42 41  0  0  0  0  0  0  0  0999 V2000
    6.5336   -0.1038    1.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6326    0.9515    0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3432    0.2727    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479    1.2841   -0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1470    0.8112   -1.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472    0.1989   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195    0.1392    1.0906 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121   -0.3189   -0.3934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8552   -0.9060    0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0901   -1.3366   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8780   -0.2789   -0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0561   -0.9668   -1.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9520   -1.7080   -0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5927   -0.8746    0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4645    0.9411    0.3201 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1732    1.9574    1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1217    0.3748    1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1297   -0.5979    0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8288   -0.8551    1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3288    1.6677    1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1837    1.4166   -0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6120   -0.5354   -0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8954   -0.1855    0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3034    2.1444    0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0023    1.7241   -1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5962    1.7182   -1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3207    0.1394   -1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0921   -0.3111    1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3826   -1.8521    0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7951   -1.8556    0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562   -2.1140   -0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3160    0.2498   -1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6717   -1.6422   -2.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6534   -0.1932   -2.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4641   -2.6247   -0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8068   -2.0954   -1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9820   -0.7951    1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8464    0.1254    0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5948   -1.3058    0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0661    1.7175    2.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2088    1.9010    0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5079    3.0301    1.0000 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
 12 13  1  0
 13 14  1  0
 11 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
M  END


  Mrv0541 05061310452D          

 16 15  0  0  0  0            999 V2000
    2.5855   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1592   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -2.6664    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
   10.4447   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7302   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0158   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0158   -2.2539    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 14 13  2  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16  3  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038947

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H26O2S/c1-4-6-7-9-13(14)15-11-10-12(16-3)8-5-2/h12H,4-11H2,1-3H3

> <INCHI_KEY>
YCHLQQVZMIQEAC-UHFFFAOYSA-N

> <FORMULA>
C13H26O2S

> <MOLECULAR_WEIGHT>
246.409

> <EXACT_MASS>
246.165350766

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
30.327811806207734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(methylsulfanyl)hexyl hexanoate

> <ALOGPS_LOGP>
4.93

> <JCHEM_LOGP>
4.244914637

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032807432565304

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
71.27300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(methylsulfanyl)hexyl hexanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038947
     RDKit          3D
(S)-3-Methylthiohexyl hexanoate
 42 41  0  0  0  0  0  0  0  0999 V2000
    6.5336   -0.1038    1.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6326    0.9515    0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3432    0.2727    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479    1.2841   -0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1470    0.8112   -1.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472    0.1989   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195    0.1392    1.0906 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121   -0.3189   -0.3934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8552   -0.9060    0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0901   -1.3366   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8780   -0.2789   -0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0561   -0.9668   -1.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9520   -1.7080   -0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5927   -0.8746    0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4645    0.9411    0.3201 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1732    1.9574    1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1217    0.3748    1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1297   -0.5979    0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8288   -0.8551    1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3288    1.6677    1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1837    1.4166   -0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6120   -0.5354   -0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8954   -0.1855    0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3034    2.1444    0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0023    1.7241   -1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5962    1.7182   -1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3207    0.1394   -1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0921   -0.3111    1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3826   -1.8521    0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7951   -1.8556    0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562   -2.1140   -0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3160    0.2498   -1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6717   -1.6422   -2.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6534   -0.1932   -2.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4641   -2.6247   -0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8068   -2.0954   -1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9820   -0.7951    1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8464    0.1254    0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5948   -1.3058    0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0661    1.7175    2.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2088    1.9010    0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5079    3.0301    1.0000 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
 12 13  1  0
 13 14  1  0
 11 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
M  END

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       4.826  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.831  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.496  -4.977   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.497  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.827  -2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.163  -1.897   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.161  -1.897   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.496  -1.897   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.162  -2.667   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.829  -2.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.495  -2.667   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.495  -4.207   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      12.828  -1.897   0.000  0.00  0.00           O+0
HETATM   16  S   UNK     0      16.829  -4.207   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   16                                                            
CONECT    4    1    6                                                       
CONECT    5    2    8                                                       
CONECT    6    4    7                                                       
CONECT    7    6    9                                                       
CONECT    8    5   12                                                       
CONECT    9    7   13                                                       
CONECT   10   11   12                                                       
CONECT   11   10   15                                                       
CONECT   12    8   10   16                                                  
CONECT   13    9   14   15                                                  
CONECT   14   13                                                            
CONECT   15   11   13                                                       
CONECT   16    3   12                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0038947
HETATM    1  C1  UNL     1       6.534  -0.104   1.108  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.633   0.951   0.481  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.343   0.273   0.017  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.448   1.284  -0.599  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.147   0.811  -1.112  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.247   0.199  -0.107  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.619   0.139   1.091  1.00  0.00           O  
HETATM    8  O2  UNL     1       0.012  -0.319  -0.393  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.855  -0.906   0.554  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.090  -1.337  -0.175  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.878  -0.279  -0.851  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.056  -0.967  -1.548  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.952  -1.708  -0.619  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.593  -0.875   0.451  1.00  0.00           C  
HETATM   15  S1  UNL     1      -3.465   0.941   0.320  1.00  0.00           S  
HETATM   16  C13 UNL     1      -2.173   1.957   1.046  1.00  0.00           C  
HETATM   17  H1  UNL     1       7.122   0.375   1.916  1.00  0.00           H  
HETATM   18  H2  UNL     1       7.130  -0.598   0.341  1.00  0.00           H  
HETATM   19  H3  UNL     1       5.829  -0.855   1.562  1.00  0.00           H  
HETATM   20  H4  UNL     1       5.329   1.668   1.268  1.00  0.00           H  
HETATM   21  H5  UNL     1       6.184   1.417  -0.337  1.00  0.00           H  
HETATM   22  H6  UNL     1       4.612  -0.535  -0.692  1.00  0.00           H  
HETATM   23  H7  UNL     1       3.895  -0.185   0.895  1.00  0.00           H  
HETATM   24  H8  UNL     1       3.303   2.144   0.092  1.00  0.00           H  
HETATM   25  H9  UNL     1       4.002   1.724  -1.479  1.00  0.00           H  
HETATM   26  H10 UNL     1       1.596   1.718  -1.499  1.00  0.00           H  
HETATM   27  H11 UNL     1       2.321   0.139  -1.976  1.00  0.00           H  
HETATM   28  H12 UNL     1      -1.092  -0.311   1.423  1.00  0.00           H  
HETATM   29  H13 UNL     1      -0.383  -1.852   0.965  1.00  0.00           H  
HETATM   30  H14 UNL     1      -2.795  -1.856   0.541  1.00  0.00           H  
HETATM   31  H15 UNL     1      -1.856  -2.114  -0.964  1.00  0.00           H  
HETATM   32  H16 UNL     1      -2.316   0.250  -1.656  1.00  0.00           H  
HETATM   33  H17 UNL     1      -3.672  -1.642  -2.339  1.00  0.00           H  
HETATM   34  H18 UNL     1      -4.653  -0.193  -2.069  1.00  0.00           H  
HETATM   35  H19 UNL     1      -4.464  -2.625  -0.233  1.00  0.00           H  
HETATM   36  H20 UNL     1      -5.807  -2.095  -1.264  1.00  0.00           H  
HETATM   37  H21 UNL     1      -4.982  -0.795   1.369  1.00  0.00           H  
HETATM   38  H22 UNL     1      -5.846   0.125   0.060  1.00  0.00           H  
HETATM   39  H23 UNL     1      -6.595  -1.306   0.754  1.00  0.00           H  
HETATM   40  H24 UNL     1      -2.066   1.718   2.144  1.00  0.00           H  
HETATM   41  H25 UNL     1      -1.209   1.901   0.513  1.00  0.00           H  
HETATM   42  H26 UNL     1      -2.508   3.030   1.000  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   28   29
CONECT   10   11   30   31
CONECT   11   12   15   32
CONECT   12   13   33   34
CONECT   13   14   35   36
CONECT   14   37   38   39
CONECT   15   16
CONECT   16   40   41   42
END

HMDB0038947
     RDKit          3D
(S)-3-Methylthiohexyl hexanoate
 42 41  0  0  0  0  0  0  0  0999 V2000
    6.5336   -0.1038    1.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6326    0.9515    0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3432    0.2727    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479    1.2841   -0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1470    0.8112   -1.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472    0.1989   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195    0.1392    1.0906 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121   -0.3189   -0.3934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8552   -0.9060    0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0901   -1.3366   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8780   -0.2789   -0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0561   -0.9668   -1.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9520   -1.7080   -0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5927   -0.8746    0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4645    0.9411    0.3201 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1732    1.9574    1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1217    0.3748    1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1297   -0.5979    0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8288   -0.8551    1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3288    1.6677    1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1837    1.4166   -0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6120   -0.5354   -0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8954   -0.1855    0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3034    2.1444    0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0023    1.7241   -1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5962    1.7182   -1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3207    0.1394   -1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0921   -0.3111    1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3826   -1.8521    0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7951   -1.8556    0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562   -2.1140   -0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3160    0.2498   -1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6717   -1.6422   -2.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6534   -0.1932   -2.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4641   -2.6247   -0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8068   -2.0954   -1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9820   -0.7951    1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8464    0.1254    0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5948   -1.3058    0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0661    1.7175    2.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2088    1.9010    0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5079    3.0301    1.0000 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
 12 13  1  0
 13 14  1  0
 11 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(S)-3-Methylthiohexyl hexanoic acid	Generator
3-(Methylsulfanyl)hexyl hexanoic acid	HMDB
3-(Methylsulphanyl)hexyl hexanoate	HMDB
3-(Methylsulphanyl)hexyl hexanoic acid	HMDB

Chemical Formula

C₁₃H₂₆O₂S

Average Molecular Weight

246.409

Monoisotopic Molecular Weight

246.165350766

IUPAC Name

3-(methylsulfanyl)hexyl hexanoate

Traditional Name

3-(methylsulfanyl)hexyl hexanoate

CAS Registry Number

145937-82-2

SMILES

CCCCCC(=O)OCCC(CCC)SC

InChI Identifier

InChI=1S/C13H26O2S/c1-4-6-7-9-13(14)15-11-10-12(16-3)8-5-2/h12H,4-11H2,1-3H3

InChI Key

YCHLQQVZMIQEAC-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
Dialkylthioether
Sulfenyl compound
Thioether
Monocarboxylic acid or derivatives
Carboxylic acid derivative
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

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0038947)
Cell membrane (HMDB: HMDB0038947)

Biofluid or Excreta

Urine (HMDB: HMDB0038947)

Cellular substructure

Extracellular (HMDB: HMDB0038947)
Membrane (HMDB: HMDB0038947)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038947)

Source

Endogenous

Endogenous (HMDB: HMDB0038947)

Plant

Plant (HMDB: HMDB0038947)

Animal

Animal (HMDB: HMDB0038947)

Exogenous

Food

Food (HMDB: HMDB0038947)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0038947)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0038947)

Cellular process

Cell signaling (HMDB: HMDB0038947)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0038947)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0038947)

Nutrient

Nutrient (HMDB: HMDB0038947)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038947)

Emulsifier (HMDB: HMDB0038947)

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	0.0041 g/L	ALOGPS
logP	4.93	ALOGPS
logP	4.24	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	71.27 m³·mol⁻¹	ChemAxon
Polarizability	30.33 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
DarkChem	[M+H]+	159.265	31661259
DarkChem	[M-H]-	156.778	31661259
DeepCCS	[M+H]+	163.346	30932474
DeepCCS	[M-H]-	159.872	30932474
DeepCCS	[M-2H]-	196.599	30932474
DeepCCS	[M+Na]+	172.311	30932474
AllCCS	[M+H]+	165.9	32859911
AllCCS	[M+H-H2O]+	162.9	32859911
AllCCS	[M+NH4]+	168.7	32859911
AllCCS	[M+Na]+	169.5	32859911
AllCCS	[M-H]-	162.8	32859911
AllCCS	[M+Na-2H]-	164.2	32859911
AllCCS	[M+HCOO]-	165.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S)-3-Methylthiohexyl hexanoate	CCCCCC(=O)OCCC(CCC)SC	2191.5	Standard polar	33892256
(S)-3-Methylthiohexyl hexanoate	CCCCCC(=O)OCCC(CCC)SC	1704.8	Standard non polar	33892256
(S)-3-Methylthiohexyl hexanoate	CCCCCC(=O)OCCC(CCC)SC	1728.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-3-Methylthiohexyl hexanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f7k-9510000000-e81e9bc73c1446415205	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-3-Methylthiohexyl 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 - (S)-3-Methylthiohexyl hexanoate 10V, Positive-QTOF	splash10-0002-4590000000-59fbf2a70b3f4ea70995	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Methylthiohexyl hexanoate 20V, Positive-QTOF	splash10-001j-9510000000-b8b26b90382d5b11072b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Methylthiohexyl hexanoate 40V, Positive-QTOF	splash10-0a4l-9300000000-898e4c7e8f69d47ff46e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Methylthiohexyl hexanoate 10V, Negative-QTOF	splash10-0002-9730000000-72fd30a668cde4f82f86	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Methylthiohexyl hexanoate 20V, Negative-QTOF	splash10-00kb-8910000000-6a1a08cf01190b6c54b7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Methylthiohexyl hexanoate 40V, Negative-QTOF	splash10-0002-9100000000-18c6741cbc97254cf02b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Methylthiohexyl hexanoate 10V, Positive-QTOF	splash10-001i-6910000000-418a7a8cc7a7fda50a13	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Methylthiohexyl hexanoate 20V, Positive-QTOF	splash10-001i-9400000000-dbd6f280cee1513e726f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Methylthiohexyl hexanoate 40V, Positive-QTOF	splash10-001j-9400000000-f5363e5981f83fbb09e7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Methylthiohexyl hexanoate 10V, Negative-QTOF	splash10-0002-9540000000-5258a190179bf7abea80	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Methylthiohexyl hexanoate 20V, Negative-QTOF	splash10-0002-9210000000-a1b77120b539feab9e80	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Methylthiohexyl hexanoate 40V, Negative-QTOF	splash10-0002-9000000000-9d0c1474a1489a0e8d8c	2021-09-23	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

FDB018424

KNApSAcK ID

Not Available

Chemspider ID

473219

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

543585

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 (S)-3-Methylthiohexyl hexanoate (HMDB0038947)

MOL for HMDB0038947 ((S)-3-Methylthiohexyl hexanoate)

3D MOL for HMDB0038947 ((S)-3-Methylthiohexyl hexanoate)

3D SDF for HMDB0038947 ((S)-3-Methylthiohexyl hexanoate)

3D-SDF for HMDB0038947 ((S)-3-Methylthiohexyl hexanoate)

PDB for HMDB0038947 ((S)-3-Methylthiohexyl hexanoate)

3D PDB for HMDB0038947 ((S)-3-Methylthiohexyl hexanoate)

SMILES for HMDB0038947 ((S)-3-Methylthiohexyl hexanoate)

INCHI for HMDB0038947 ((S)-3-Methylthiohexyl hexanoate)

Structure for HMDB0038947 ((S)-3-Methylthiohexyl hexanoate)

3D Structure for HMDB0038947 ((S)-3-Methylthiohexyl hexanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra