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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:01:26 UTC

Update Date

2023-02-21 17:26:03 UTC

HMDB ID

HMDB0037765

Secondary Accession Numbers

HMDB37765

Metabolite Identification

Common Name

(S)-3-Mercaptohexyl butyrate

Description

(S)-3-Mercaptohexyl butyrate 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-Mercaptohexyl butyrate.

Structure

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

HMDB0037765
     RDKit          3D
(S)-3-Mercaptohexyl butyrate
 33 32  0  0  0  0  0  0  0  0999 V2000
    5.6490    0.1280    0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3504    0.2753    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858   -0.7115    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747   -0.4574   -0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9869   -0.9336   -1.4040 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623    0.3032    0.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402    0.6053   -0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9204   -0.6360   -0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1987   -0.3168   -1.4754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0362   -1.8875   -1.8263 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0937    0.6329   -0.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4698    0.0451    0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3706    0.9690    1.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6732   -0.7216    1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4550    0.0080    0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9453    1.0447    1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4222    0.1960   -1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9877    1.3233    0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0953   -0.5433    1.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599   -1.7591    0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7539    1.2014    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0461    1.2234   -1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -1.3473   -1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1956   -1.1947    0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9372    0.1324   -2.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3452   -2.5568   -0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0002    0.8810   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5501    1.5932   -0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5518   -0.1061    1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0136   -0.9134    0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4254    0.7263    1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2013    0.7674    2.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1325    2.0293    1.1595 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 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
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  6
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
M  END

HMDB0037765
     RDKit          3D
(S)-3-Mercaptohexyl butyrate
 33 32  0  0  0  0  0  0  0  0999 V2000
    5.6490    0.1280    0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3504    0.2753    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858   -0.7115    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747   -0.4574   -0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9869   -0.9336   -1.4040 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623    0.3032    0.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402    0.6053   -0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9204   -0.6360   -0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1987   -0.3168   -1.4754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0362   -1.8875   -1.8263 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0937    0.6329   -0.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4698    0.0451    0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3706    0.9690    1.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6732   -0.7216    1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4550    0.0080    0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9453    1.0447    1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4222    0.1960   -1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9877    1.3233    0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0953   -0.5433    1.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599   -1.7591    0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7539    1.2014    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0461    1.2234   -1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -1.3473   -1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1956   -1.1947    0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9372    0.1324   -2.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3452   -2.5568   -0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0002    0.8810   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5501    1.5932   -0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5518   -0.1061    1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0136   -0.9134    0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4254    0.7263    1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2013    0.7674    2.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1325    2.0293    1.1595 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 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
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  6
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  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  C   UNK     0      -6.545  -8.855   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.211  -8.085   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.878  -8.855   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.544  -8.085   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.210  -8.855   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.123  -8.085   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.457  -8.855   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.791  -8.085   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.124  -8.855   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.458  -8.085   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.792  -8.855   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0      -2.544  -6.545   0.000  0.00  0.00           S+0
HETATM   13  O   UNK     0       2.791  -6.545   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    4                                                            
CONECT   13    8                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0037765
HETATM    1  C1  UNL     1       5.649   0.128   0.781  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.350   0.275   0.054  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.286  -0.711   0.539  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.075  -0.457  -0.257  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.987  -0.934  -1.404  1.00  0.00           O  
HETATM    6  O2  UNL     1       1.062   0.303   0.281  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.140   0.605  -0.394  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.920  -0.636  -0.745  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.199  -0.317  -1.475  1.00  0.00           C  
HETATM   10  S1  UNL     1      -3.036  -1.887  -1.826  1.00  0.00           S  
HETATM   11  C8  UNL     1      -3.094   0.633  -0.712  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.470   0.045   0.608  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.371   0.969   1.403  1.00  0.00           C  
HETATM   14  H1  UNL     1       5.673  -0.722   1.480  1.00  0.00           H  
HETATM   15  H2  UNL     1       6.455   0.008   0.022  1.00  0.00           H  
HETATM   16  H3  UNL     1       5.945   1.045   1.361  1.00  0.00           H  
HETATM   17  H4  UNL     1       4.422   0.196  -1.042  1.00  0.00           H  
HETATM   18  H5  UNL     1       3.988   1.323   0.259  1.00  0.00           H  
HETATM   19  H6  UNL     1       3.095  -0.543   1.634  1.00  0.00           H  
HETATM   20  H7  UNL     1       3.660  -1.759   0.394  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.754   1.201   0.312  1.00  0.00           H  
HETATM   22  H9  UNL     1       0.046   1.223  -1.292  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.357  -1.347  -1.364  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.196  -1.195   0.182  1.00  0.00           H  
HETATM   25  H12 UNL     1      -1.937   0.132  -2.486  1.00  0.00           H  
HETATM   26  H13 UNL     1      -3.345  -2.557  -0.631  1.00  0.00           H  
HETATM   27  H14 UNL     1      -4.000   0.881  -1.300  1.00  0.00           H  
HETATM   28  H15 UNL     1      -2.550   1.593  -0.579  1.00  0.00           H  
HETATM   29  H16 UNL     1      -2.552  -0.106   1.228  1.00  0.00           H  
HETATM   30  H17 UNL     1      -4.014  -0.913   0.425  1.00  0.00           H  
HETATM   31  H18 UNL     1      -5.425   0.726   1.150  1.00  0.00           H  
HETATM   32  H19 UNL     1      -4.201   0.767   2.495  1.00  0.00           H  
HETATM   33  H20 UNL     1      -4.132   2.029   1.159  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   21   22
CONECT    8    9   23   24
CONECT    9   10   11   25
CONECT   10   26
CONECT   11   12   27   28
CONECT   12   13   29   30
CONECT   13   31   32   33
END

HMDB0037765
     RDKit          3D
(S)-3-Mercaptohexyl butyrate
 33 32  0  0  0  0  0  0  0  0999 V2000
    5.6490    0.1280    0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3504    0.2753    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858   -0.7115    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747   -0.4574   -0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9869   -0.9336   -1.4040 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623    0.3032    0.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402    0.6053   -0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9204   -0.6360   -0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1987   -0.3168   -1.4754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0362   -1.8875   -1.8263 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0937    0.6329   -0.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4698    0.0451    0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3706    0.9690    1.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6732   -0.7216    1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4550    0.0080    0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9453    1.0447    1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4222    0.1960   -1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9877    1.3233    0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0953   -0.5433    1.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599   -1.7591    0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7539    1.2014    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0461    1.2234   -1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -1.3473   -1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1956   -1.1947    0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9372    0.1324   -2.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3452   -2.5568   -0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0002    0.8810   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5501    1.5932   -0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5518   -0.1061    1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0136   -0.9134    0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4254    0.7263    1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2013    0.7674    2.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1325    2.0293    1.1595 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 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
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  6
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(S)-3-Mercaptohexyl butyric acid	Generator
3S-Mercaptohexyl butanoate	HMDB
3S-Mercaptohexyl butyrate	HMDB
3S-Sulfanylhexyl butyrate	HMDB
Butanoic acid, 3-mercaptohexyl ester, (S)- (9ci)	HMDB
(3S)-3-Sulfanylhexyl butanoic acid	Generator
(3S)-3-Sulphanylhexyl butanoate	Generator
(3S)-3-Sulphanylhexyl butanoic acid	Generator

Chemical Formula

C₁₀H₂₀O₂S

Average Molecular Weight

204.33

Monoisotopic Molecular Weight

204.118400574

IUPAC Name

(3S)-3-sulfanylhexyl butanoate

Traditional Name

(3S)-3-sulfanylhexyl butanoate

CAS Registry Number

145937-74-2

SMILES

CCC[C@H](S)CCOC(=O)CCC

InChI Identifier

InChI=1S/C10H20O2S/c1-3-5-9(13)7-8-12-10(11)6-4-2/h9,13H,3-8H2,1-2H3/t9-/m0/s1

InChI Key

TZNJKOLXWHXDAF-VIFPVBQESA-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

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0037765)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037765)

Source

Endogenous

Endogenous (HMDB: HMDB0037765)

Plant

Plant (HMDB: HMDB0037765)

Animal

Animal (HMDB: HMDB0037765)

Exogenous

Food

Food (HMDB: HMDB0037765)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0037765)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0037765)

Lipid metabolism pathway (HMDB: HMDB0037765)

Biochemical process

Lipid transport (HMDB: HMDB0037765)

Role

Biological role

Energy source (HMDB: HMDB0037765)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037765)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0037765)

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	29.87 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.058 g/L	ALOGPS
logP	3.92	ALOGPS
logP	2.97	ChemAxon
logS	-3.6	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	8	ChemAxon
Refractivity	57.42 m³·mol⁻¹	ChemAxon
Polarizability	24.29 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]+	149.666	31661259
DarkChem	[M-H]-	144.622	31661259
DeepCCS	[M+H]+	146.424	30932474
DeepCCS	[M-H]-	143.981	30932474
DeepCCS	[M-2H]-	179.387	30932474
DeepCCS	[M+Na]+	154.875	30932474
AllCCS	[M+H]+	150.6	32859911
AllCCS	[M+H-H2O]+	147.1	32859911
AllCCS	[M+NH4]+	153.8	32859911
AllCCS	[M+Na]+	154.7	32859911
AllCCS	[M-H]-	151.6	32859911
AllCCS	[M+Na-2H]-	153.4	32859911
AllCCS	[M+HCOO]-	155.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S)-3-Mercaptohexyl butyrate	CCC[C@H](S)CCOC(=O)CCC	1911.0	Standard polar	33892256
(S)-3-Mercaptohexyl butyrate	CCC[C@H](S)CCOC(=O)CCC	1443.6	Standard non polar	33892256
(S)-3-Mercaptohexyl butyrate	CCC[C@H](S)CCOC(=O)CCC	1469.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(S)-3-Mercaptohexyl butyrate,1TMS,isomer #1	CCCC(=O)OCC[C@H](CCC)S[Si](C)(C)C	1614.8	Semi standard non polar	33892256
(S)-3-Mercaptohexyl butyrate,1TMS,isomer #1	CCCC(=O)OCC[C@H](CCC)S[Si](C)(C)C	1669.3	Standard non polar	33892256
(S)-3-Mercaptohexyl butyrate,1TBDMS,isomer #1	CCCC(=O)OCC[C@H](CCC)S[Si](C)(C)C(C)(C)C	1840.2	Semi standard non polar	33892256
(S)-3-Mercaptohexyl butyrate,1TBDMS,isomer #1	CCCC(=O)OCC[C@H](CCC)S[Si](C)(C)C(C)(C)C	1879.2	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-Mercaptohexyl butyrate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dr-9300000000-330b85531bc01a917915	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-3-Mercaptohexyl butyrate 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-Mercaptohexyl butyrate 10V, Positive-QTOF	splash10-0ab9-7890000000-24207b80b3c0a9f0e374	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Mercaptohexyl butyrate 20V, Positive-QTOF	splash10-01b9-9500000000-f99b4d375c89d811460c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Mercaptohexyl butyrate 40V, Positive-QTOF	splash10-0006-9100000000-a4df7a739cb008c8a82b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Mercaptohexyl butyrate 10V, Negative-QTOF	splash10-0gb9-9650000000-6445df47c36c0736824e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Mercaptohexyl butyrate 20V, Negative-QTOF	splash10-00kr-9200000000-30d48245d1a18fe17ea6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Mercaptohexyl butyrate 40V, Negative-QTOF	splash10-00kf-9000000000-ed3ef7cb9ea82dea2cf3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Mercaptohexyl butyrate 10V, Positive-QTOF	splash10-06di-9510000000-3e89c06d320cccd1a675	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Mercaptohexyl butyrate 20V, Positive-QTOF	splash10-05g3-9100000000-968d55b39d72ada21616	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Mercaptohexyl butyrate 40V, Positive-QTOF	splash10-000f-9100000000-dbec7be11b4eb252d91e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Mercaptohexyl butyrate 10V, Negative-QTOF	splash10-0f8d-9520000000-11f6804fec6562456ac2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Mercaptohexyl butyrate 20V, Negative-QTOF	splash10-000i-9100000000-33d1c7c3af475af02288	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Mercaptohexyl butyrate 40V, Negative-QTOF	splash10-0159-9000000000-1e25c3c5dbed9a6c8096	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB016906

KNApSAcK ID

Not Available

Chemspider ID

30777205

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76961376

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1863471

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-Mercaptohexyl butyrate (HMDB0037765)

MOL for HMDB0037765 ((S)-3-Mercaptohexyl butyrate)

3D MOL for HMDB0037765 ((S)-3-Mercaptohexyl butyrate)

3D SDF for HMDB0037765 ((S)-3-Mercaptohexyl butyrate)

3D-SDF for HMDB0037765 ((S)-3-Mercaptohexyl butyrate)

PDB for HMDB0037765 ((S)-3-Mercaptohexyl butyrate)

3D PDB for HMDB0037765 ((S)-3-Mercaptohexyl butyrate)

SMILES for HMDB0037765 ((S)-3-Mercaptohexyl butyrate)

INCHI for HMDB0037765 ((S)-3-Mercaptohexyl butyrate)

Structure for HMDB0037765 ((S)-3-Mercaptohexyl butyrate)

3D Structure for HMDB0037765 ((S)-3-Mercaptohexyl butyrate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra