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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:49:12 UTC

Update Date

2023-02-21 17:21:54 UTC

HMDB ID

HMDB0032327

Secondary Accession Numbers

HMDB32327

Metabolite Identification

Common Name

Hexyl 3-mercaptobutanoate

Description

Hexyl 3-mercaptobutanoate 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 Hexyl 3-mercaptobutanoate.

Structure

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

HMDB0032327
     RDKit          3D
Hexyl 3-mercaptobutanoate
 33 32  0  0  0  0  0  0  0  0999 V2000
    4.8050   -1.5512   -0.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2731   -0.3595    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697   -0.1835   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3525    1.0451    0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8767    1.3230    0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0218    0.2066    1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3432    0.5380    0.8852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9732    0.8074   -0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3448    0.7735   -1.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4117    1.1438   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2032   -0.0842   -0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9041   -1.1541    0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9564    0.2454   -0.8630 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6996   -2.4739   -0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3133   -1.6319   -1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8975   -1.3679   -0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4746   -0.5252    1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8179    0.5681   -0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5322   -0.1122   -1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2795   -1.0479    0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079    1.9026    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6759    0.9463    1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773    1.5414   -0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6758    2.2085    1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1697   -0.7434    0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1822   -0.0276    2.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6588    1.9607   -1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7096    1.5027    0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8180   -0.4564   -1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8573   -0.6318    1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9392   -1.6186    0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7317   -1.8954    0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5508   -0.8487   -1.5208 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
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 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
  5 24  1  0
  6 25  1  0
  6 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
M  END

HMDB0032327
     RDKit          3D
Hexyl 3-mercaptobutanoate
 33 32  0  0  0  0  0  0  0  0999 V2000
    4.8050   -1.5512   -0.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2731   -0.3595    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697   -0.1835   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3525    1.0451    0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8767    1.3230    0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0218    0.2066    1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3432    0.5380    0.8852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9732    0.8074   -0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3448    0.7735   -1.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4117    1.1438   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2032   -0.0842   -0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9041   -1.1541    0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9564    0.2454   -0.8630 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6996   -2.4739   -0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3133   -1.6319   -1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8975   -1.3679   -0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4746   -0.5252    1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8179    0.5681   -0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5322   -0.1122   -1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2795   -1.0479    0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079    1.9026    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6759    0.9463    1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773    1.5414   -0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6758    2.2085    1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1697   -0.7434    0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1822   -0.0276    2.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6588    1.9607   -1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7096    1.5027    0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8180   -0.4564   -1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8573   -0.6318    1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9392   -1.6186    0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7317   -1.8954    0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5508   -0.8487   -1.5208 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
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 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
  5 24  1  0
  6 25  1  0
  6 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 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  O   UNK     0      17.242  -3.795   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      17.242  -5.335   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      15.908  -6.105   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      14.575  -5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.241  -6.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.907  -5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.574  -6.105   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.240  -5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.906  -6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.576  -6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.909  -5.335   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0      19.909  -3.795   0.000  0.00  0.00           S+0
HETATM   13  C   UNK     0      21.243  -6.105   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    2   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0032327
HETATM    1  C1  UNL     1       4.805  -1.551  -0.673  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.273  -0.359   0.058  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.770  -0.183  -0.137  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.353   1.045   0.643  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.877   1.323   0.524  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.022   0.207   1.028  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.343   0.538   0.885  1.00  0.00           O  
HETATM    8  C7  UNL     1      -1.973   0.807  -0.287  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.345   0.773  -1.366  1.00  0.00           O  
HETATM   10  C8  UNL     1      -3.412   1.144  -0.301  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.203  -0.084  -0.700  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.904  -1.154   0.339  1.00  0.00           C  
HETATM   13  S1  UNL     1      -5.956   0.245  -0.863  1.00  0.00           S  
HETATM   14  H1  UNL     1       4.700  -2.474  -0.052  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.313  -1.632  -1.657  1.00  0.00           H  
HETATM   16  H3  UNL     1       5.897  -1.368  -0.868  1.00  0.00           H  
HETATM   17  H4  UNL     1       4.475  -0.525   1.154  1.00  0.00           H  
HETATM   18  H5  UNL     1       4.818   0.568  -0.233  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.532  -0.112  -1.197  1.00  0.00           H  
HETATM   20  H7  UNL     1       2.279  -1.048   0.343  1.00  0.00           H  
HETATM   21  H8  UNL     1       2.908   1.903   0.213  1.00  0.00           H  
HETATM   22  H9  UNL     1       2.676   0.946   1.696  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.677   1.541  -0.532  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.676   2.209   1.188  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.170  -0.743   0.473  1.00  0.00           H  
HETATM   26  H13 UNL     1       0.182  -0.028   2.091  1.00  0.00           H  
HETATM   27  H14 UNL     1      -3.659   1.961  -1.013  1.00  0.00           H  
HETATM   28  H15 UNL     1      -3.710   1.503   0.708  1.00  0.00           H  
HETATM   29  H16 UNL     1      -3.818  -0.456  -1.671  1.00  0.00           H  
HETATM   30  H17 UNL     1      -3.857  -0.632   1.325  1.00  0.00           H  
HETATM   31  H18 UNL     1      -2.939  -1.619   0.069  1.00  0.00           H  
HETATM   32  H19 UNL     1      -4.732  -1.895   0.283  1.00  0.00           H  
HETATM   33  H20 UNL     1      -6.551  -0.849  -1.521  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   23   24
CONECT    6    7   25   26
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   27   28
CONECT   11   12   13   29
CONECT   12   30   31   32
CONECT   13   33
END

HMDB0032327
     RDKit          3D
Hexyl 3-mercaptobutanoate
 33 32  0  0  0  0  0  0  0  0999 V2000
    4.8050   -1.5512   -0.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2731   -0.3595    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697   -0.1835   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3525    1.0451    0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8767    1.3230    0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0218    0.2066    1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3432    0.5380    0.8852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9732    0.8074   -0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3448    0.7735   -1.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4117    1.1438   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2032   -0.0842   -0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9041   -1.1541    0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9564    0.2454   -0.8630 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6996   -2.4739   -0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3133   -1.6319   -1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8975   -1.3679   -0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4746   -0.5252    1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8179    0.5681   -0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5322   -0.1122   -1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2795   -1.0479    0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079    1.9026    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6759    0.9463    1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773    1.5414   -0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6758    2.2085    1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1697   -0.7434    0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1822   -0.0276    2.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6588    1.9607   -1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7096    1.5027    0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8180   -0.4564   -1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8573   -0.6318    1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9392   -1.6186    0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7317   -1.8954    0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5508   -0.8487   -1.5208 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
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 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
  5 24  1  0
  6 25  1  0
  6 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Hexyl 3-mercaptobutanoic acid	Generator
Butanoic acid, 3-mercapto-, hexyl ester	HMDB

Chemical Formula

C₁₀H₂₀O₂S

Average Molecular Weight

204.33

Monoisotopic Molecular Weight

204.118400574

IUPAC Name

hexyl 3-sulfanylbutanoate

Traditional Name

hexyl 3-sulfanylbutanoate

CAS Registry Number

796857-79-9

SMILES

CCCCCCOC(=O)CC(C)S

InChI Identifier

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

InChI Key

HDYQKQAKXIPCAP-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

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0032327)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032327)

Source

Endogenous

Endogenous (HMDB: HMDB0032327)

Animal

Animal (HMDB: HMDB0032327)

Exogenous

Food

Food (HMDB: HMDB0032327)

Exogenous (HMDB: HMDB0032327)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0032327)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0032327)

Lipid metabolism pathway (HMDB: HMDB0032327)

Cellular process

Cell signaling (HMDB: HMDB0032327)

Biochemical process

Lipid transport (HMDB: HMDB0032327)

Role

Biological role

Energy source (HMDB: HMDB0032327)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032327)

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	0.057 g/L	ALOGPS
logP	3.99	ALOGPS
logP	3.12	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	10.01	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	57.39 m³·mol⁻¹	ChemAxon
Polarizability	24.17 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]+	147.984	31661259
DarkChem	[M-H]-	144.443	31661259
DeepCCS	[M+H]+	155.235	30932474
DeepCCS	[M-H]-	152.001	30932474
DeepCCS	[M-2H]-	189.094	30932474
DeepCCS	[M+Na]+	164.757	30932474
AllCCS	[M+H]+	150.1	32859911
AllCCS	[M+H-H2O]+	146.6	32859911
AllCCS	[M+NH4]+	153.3	32859911
AllCCS	[M+Na]+	154.2	32859911
AllCCS	[M-H]-	151.6	32859911
AllCCS	[M+Na-2H]-	153.3	32859911
AllCCS	[M+HCOO]-	155.3	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.	7.67 minutes	32390414
Predicted by Siyang on May 30, 2022	18.023 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.08 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	28.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2815.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	599.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	225.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	375.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	387.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	778.4 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	921.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	180.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1531.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	498.1 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	1647.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	550.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	435.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	574.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	573.1 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	30.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hexyl 3-mercaptobutanoate	CCCCCCOC(=O)CC(C)S	1898.7	Standard polar	33892256
Hexyl 3-mercaptobutanoate	CCCCCCOC(=O)CC(C)S	1399.0	Standard non polar	33892256
Hexyl 3-mercaptobutanoate	CCCCCCOC(=O)CC(C)S	1446.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hexyl 3-mercaptobutanoate,1TMS,isomer #1	CCCCCCOC(=O)CC(C)S[Si](C)(C)C	1617.2	Semi standard non polar	33892256
Hexyl 3-mercaptobutanoate,1TMS,isomer #1	CCCCCCOC(=O)CC(C)S[Si](C)(C)C	1688.8	Standard non polar	33892256
Hexyl 3-mercaptobutanoate,1TBDMS,isomer #1	CCCCCCOC(=O)CC(C)S[Si](C)(C)C(C)(C)C	1842.8	Semi standard non polar	33892256
Hexyl 3-mercaptobutanoate,1TBDMS,isomer #1	CCCCCCOC(=O)CC(C)S[Si](C)(C)C(C)(C)C	1908.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hexyl 3-mercaptobutanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zfr-9300000000-4213df43f12fa2535655	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexyl 3-mercaptobutanoate 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 - Hexyl 3-mercaptobutanoate 10V, Positive-QTOF	splash10-0a4i-6970000000-b4f8dc9976d7a7d9508e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl 3-mercaptobutanoate 20V, Positive-QTOF	splash10-000i-9300000000-1ad0194ba0397c11e759	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl 3-mercaptobutanoate 40V, Positive-QTOF	splash10-052o-9000000000-becec5452febc175d52d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl 3-mercaptobutanoate 10V, Negative-QTOF	splash10-0uxr-5960000000-0e33c66814ac5f814c62	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl 3-mercaptobutanoate 20V, Negative-QTOF	splash10-0uy0-7910000000-f4d578c0c6e0e1e035dd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl 3-mercaptobutanoate 40V, Negative-QTOF	splash10-0f89-9300000000-1437fe0f7913f99ca4b3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl 3-mercaptobutanoate 10V, Negative-QTOF	splash10-0udi-0940000000-fb786b7b074b50abcba0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl 3-mercaptobutanoate 20V, Negative-QTOF	splash10-00kr-9600000000-f8bab8afba00910e5360	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl 3-mercaptobutanoate 40V, Negative-QTOF	splash10-053r-9100000000-90989a2fe3d63bde2da9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl 3-mercaptobutanoate 10V, Positive-QTOF	splash10-0a4r-9320000000-4f38713c782b6f58c9bb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl 3-mercaptobutanoate 20V, Positive-QTOF	splash10-0w99-9700000000-49bcd2c3cac795e603e1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl 3-mercaptobutanoate 40V, Positive-QTOF	splash10-052f-9000000000-cc8b06709adde9007d4a	2021-09-22	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

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

FDB009579

KNApSAcK ID

Not Available

Chemspider ID

8140000

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9964407

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 ]
(). EAFUS: Everything Added to Food in the United States.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Hexyl 3-mercaptobutanoate (HMDB0032327)

MOL for HMDB0032327 (Hexyl 3-mercaptobutanoate)

3D MOL for HMDB0032327 (Hexyl 3-mercaptobutanoate)

3D SDF for HMDB0032327 (Hexyl 3-mercaptobutanoate)

3D-SDF for HMDB0032327 (Hexyl 3-mercaptobutanoate)

PDB for HMDB0032327 (Hexyl 3-mercaptobutanoate)

3D PDB for HMDB0032327 (Hexyl 3-mercaptobutanoate)

SMILES for HMDB0032327 (Hexyl 3-mercaptobutanoate)

INCHI for HMDB0032327 (Hexyl 3-mercaptobutanoate)

Structure for HMDB0032327 (Hexyl 3-mercaptobutanoate)

3D Structure for HMDB0032327 (Hexyl 3-mercaptobutanoate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra