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Showing metabocard for 3-Mercaptohexyl butyrate (HMDB0038948)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:17:44 UTC
Update Date2022-03-07 02:56:00 UTC
HMDB IDHMDB0038948
Secondary Accession Numbers
  • HMDB38948
Metabolite Identification
Common Name3-Mercaptohexyl butyrate
Description3-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 3-Mercaptohexyl butyrate.
Structure
Data?1563863286
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038948 (3-Mercaptohexyl butyrate)


  Mrv0541 02241217552D          

 13 12  0  0  0  0            999 V2000
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.0329    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0038948 (3-Mercaptohexyl butyrate)

HMDB0038948
     RDKit          3D
3-Mercaptohexyl butyrate
 33 32  0  0  0  0  0  0  0  0999 V2000
    4.9626    0.6709    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480   -0.6163   -0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398   -0.5032   -1.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2859   -0.0903   -0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123    1.1005   -0.5164 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5844   -1.0664    0.0452 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4842   -0.8267    0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7048   -0.2116    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8178    0.0165    1.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3355   -1.5462    1.9235 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0062    0.7164    0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6997    0.0294   -0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8731    0.9266   -0.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7862    1.2375   -0.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2879    0.4130    1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0964    1.3469    0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5519   -0.9835   -1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3928   -1.4048    0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212    0.2308   -2.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3012   -1.5118   -1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7489   -0.2384    1.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357   -1.8252    1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869   -1.0117   -0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658    0.6900   -0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3999    0.6669    1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4793   -1.2510    2.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7960    1.7888    0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7553    0.7886    1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0978   -0.1617   -1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1637   -0.9064   -0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6938    1.3909   -1.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0159    1.7703   -0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8480    0.3711   -0.8988 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  0
 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
Download

3D SDF for HMDB0038948 (3-Mercaptohexyl butyrate)


  Mrv0541 02241217552D          

 13 12  0  0  0  0            999 V2000
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.0329    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038948

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(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

> <INCHI_KEY>
TZNJKOLXWHXDAF-UHFFFAOYSA-N

> <FORMULA>
C10H20O2S

> <MOLECULAR_WEIGHT>
204.33

> <EXACT_MASS>
204.118400574

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.252653628480193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-sulfanylhexyl butanoate

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
2.968768096999999

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.046145108005737

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032698974049615

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
57.42000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-sulfanylhexyl butanoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0038948 (3-Mercaptohexyl butyrate)

HMDB0038948
     RDKit          3D
3-Mercaptohexyl butyrate
 33 32  0  0  0  0  0  0  0  0999 V2000
    4.9626    0.6709    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480   -0.6163   -0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398   -0.5032   -1.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2859   -0.0903   -0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123    1.1005   -0.5164 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5844   -1.0664    0.0452 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4842   -0.8267    0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7048   -0.2116    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8178    0.0165    1.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3355   -1.5462    1.9235 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0062    0.7164    0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6997    0.0294   -0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8731    0.9266   -0.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7862    1.2375   -0.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2879    0.4130    1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0964    1.3469    0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5519   -0.9835   -1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3928   -1.4048    0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212    0.2308   -2.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3012   -1.5118   -1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7489   -0.2384    1.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357   -1.8252    1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869   -1.0117   -0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658    0.6900   -0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3999    0.6669    1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4793   -1.2510    2.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7960    1.7888    0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7553    0.7886    1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0978   -0.1617   -1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1637   -0.9064   -0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6938    1.3909   -1.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0159    1.7703   -0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8480    0.3711   -0.8988 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  0
 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
Download

PDB for HMDB0038948 (3-Mercaptohexyl butyrate)

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       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0      11.907   3.795   0.000  0.00  0.00           S+0
HETATM    6  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      15.908   6.105   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      17.242   3.795   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+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                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
Download

3D PDB for HMDB0038948 (3-Mercaptohexyl butyrate)

COMPND    HMDB0038948
HETATM    1  C1  UNL     1       4.963   0.671   0.110  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.648  -0.616  -0.561  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.440  -0.503  -1.476  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.286  -0.090  -0.639  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.912   1.100  -0.516  1.00  0.00           O  
HETATM    6  O2  UNL     1       1.584  -1.066   0.045  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.484  -0.827   0.866  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.705  -0.212   0.156  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.818   0.017   1.153  1.00  0.00           C  
HETATM   10  S1  UNL     1      -2.335  -1.546   1.924  1.00  0.00           S  
HETATM   11  C8  UNL     1      -3.006   0.716   0.592  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.700   0.029  -0.535  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.873   0.927  -0.939  1.00  0.00           C  
HETATM   14  H1  UNL     1       5.786   1.238  -0.369  1.00  0.00           H  
HETATM   15  H2  UNL     1       5.288   0.413   1.164  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.096   1.347   0.240  1.00  0.00           H  
HETATM   17  H4  UNL     1       5.552  -0.984  -1.089  1.00  0.00           H  
HETATM   18  H5  UNL     1       4.393  -1.405   0.195  1.00  0.00           H  
HETATM   19  H6  UNL     1       3.621   0.231  -2.293  1.00  0.00           H  
HETATM   20  H7  UNL     1       3.301  -1.512  -1.931  1.00  0.00           H  
HETATM   21  H8  UNL     1       0.749  -0.238   1.775  1.00  0.00           H  
HETATM   22  H9  UNL     1       0.136  -1.825   1.256  1.00  0.00           H  
HETATM   23  H10 UNL     1      -1.087  -1.012  -0.546  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.466   0.690  -0.409  1.00  0.00           H  
HETATM   25  H12 UNL     1      -1.400   0.667   1.948  1.00  0.00           H  
HETATM   26  H13 UNL     1      -3.479  -1.251   2.729  1.00  0.00           H  
HETATM   27  H14 UNL     1      -2.796   1.789   0.335  1.00  0.00           H  
HETATM   28  H15 UNL     1      -3.755   0.789   1.426  1.00  0.00           H  
HETATM   29  H16 UNL     1      -3.098  -0.162  -1.423  1.00  0.00           H  
HETATM   30  H17 UNL     1      -4.164  -0.906  -0.139  1.00  0.00           H  
HETATM   31  H18 UNL     1      -4.694   1.391  -1.930  1.00  0.00           H  
HETATM   32  H19 UNL     1      -5.016   1.770  -0.221  1.00  0.00           H  
HETATM   33  H20 UNL     1      -5.848   0.371  -0.899  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
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SMILES for HMDB0038948 (3-Mercaptohexyl butyrate)

CCCC(S)CCOC(=O)CCC
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INCHI for HMDB0038948 (3-Mercaptohexyl butyrate)

InChI=1S/C10H20O2S/c1-3-5-9(13)7-8-12-10(11)6-4-2/h9,13H,3-8H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-Mercaptohexyl butyric acidGenerator
FEMA 3852HMDB
3-Sulfanylhexyl butanoic acidGenerator
3-Sulphanylhexyl butanoateGenerator
3-Sulphanylhexyl butanoic acidGenerator
Chemical FormulaC10H20O2S
Average Molecular Weight204.33
Monoisotopic Molecular Weight204.118400574
IUPAC Name3-sulfanylhexyl butanoate
Traditional Name3-sulfanylhexyl butanoate
CAS Registry Number136954-21-7
SMILES
CCCC(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
InChI KeyTZNJKOLXWHXDAF-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty 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 FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point196.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility29.87 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.602 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.058 g/LALOGPS
logP3.92ALOGPS
logP2.97ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)10.05ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity57.42 m³·mol⁻¹ChemAxon
Polarizability24.25 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+147.90731661259
DarkChem[M-H]-144.6231661259
DeepCCS[M+H]+148.02430932474
DeepCCS[M-H]-144.47630932474
DeepCCS[M-2H]-181.94330932474
DeepCCS[M+Na]+157.59830932474
AllCCS[M+H]+150.632859911
AllCCS[M+H-H2O]+147.132859911
AllCCS[M+NH4]+153.832859911
AllCCS[M+Na]+154.732859911
AllCCS[M-H]-151.632859911
AllCCS[M+Na-2H]-153.432859911
AllCCS[M+HCOO]-155.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Mercaptohexyl butyrateCCCC(S)CCOC(=O)CCC1870.1Standard polar33892256
3-Mercaptohexyl butyrateCCCC(S)CCOC(=O)CCC1411.3Standard non polar33892256
3-Mercaptohexyl butyrateCCCC(S)CCOC(=O)CCC1469.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Mercaptohexyl butyrate,1TMS,isomer #1CCCC(=O)OCCC(CCC)S[Si](C)(C)C1605.3Semi standard non polar33892256
3-Mercaptohexyl butyrate,1TMS,isomer #1CCCC(=O)OCCC(CCC)S[Si](C)(C)C1651.4Standard non polar33892256
3-Mercaptohexyl butyrate,1TBDMS,isomer #1CCCC(=O)OCCC(CCC)S[Si](C)(C)C(C)(C)C1833.6Semi standard non polar33892256
3-Mercaptohexyl butyrate,1TBDMS,isomer #1CCCC(=O)OCCC(CCC)S[Si](C)(C)C(C)(C)C1859.5Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Mercaptohexyl butyrate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dr-9300000000-330b85531bc01a9179152017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Mercaptohexyl butyrate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercaptohexyl butyrate 10V, Positive-QTOFsplash10-0ab9-5690000000-dc47d970bcfe6e52676f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercaptohexyl butyrate 20V, Positive-QTOFsplash10-01b9-9510000000-8cbaee33e287142d86942017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercaptohexyl butyrate 40V, Positive-QTOFsplash10-0006-9100000000-765694bbccf1a55b7baa2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercaptohexyl butyrate 10V, Negative-QTOFsplash10-0gb9-9670000000-dc17a998f5742a00dd722017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercaptohexyl butyrate 20V, Negative-QTOFsplash10-00kr-9110000000-6c40455c92e1203177c92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercaptohexyl butyrate 40V, Negative-QTOFsplash10-00kf-9000000000-d5ac7baeb66dbb7eac492017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercaptohexyl butyrate 10V, Negative-QTOFsplash10-0f8d-9520000000-11f6804fec6562456ac22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercaptohexyl butyrate 20V, Negative-QTOFsplash10-000i-9100000000-33d1c7c3af475af022882021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercaptohexyl butyrate 40V, Negative-QTOFsplash10-0159-9000000000-1e25c3c5dbed9a6c80962021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercaptohexyl butyrate 10V, Positive-QTOFsplash10-06di-9510000000-3e89c06d320cccd1a6752021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercaptohexyl butyrate 20V, Positive-QTOFsplash10-05g3-9100000000-968d55b39d72ada216162021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercaptohexyl butyrate 40V, Positive-QTOFsplash10-000f-9100000000-dbec7be11b4eb252d91e2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB018426
KNApSAcK IDNot Available
Chemspider ID468336
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound537754
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1583191
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.