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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:49:45 UTC

Update Date

2023-02-21 17:22:07 UTC

HMDB ID

HMDB0032427

Secondary Accession Numbers

HMDB32427

Metabolite Identification

Common Name

(S)-3-Methylthiohexyl acetate

Description

(S)-3-Methylthiohexyl acetate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group) (S)-3-Methylthiohexyl acetate has been detected, but not quantified in, fruits. This could make (S)-3-methylthiohexyl acetate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (S)-3-Methylthiohexyl acetate.

Structure

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

HMDB0032427
     RDKit          3D
(S)-3-Methylthiohexyl acetate
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.1872    2.5256   -0.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7793    1.1988   -0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657    1.0771   -0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9491   -0.2836    0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5367   -0.4935    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2916   -0.4075   -0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6593   -0.6164   -0.5742 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3408    0.2678    0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8137    0.0546    0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8497    1.2670    0.8044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7332   -1.5560   -0.6845 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3731   -3.1883   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2796    2.4805   -1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951    2.7618   -1.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0040    3.3564   -0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2024    0.3867   -0.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1808    1.1449    0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403    1.9000    0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8654    1.0625   -1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3946   -0.3195    1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7035   -1.5234    0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8856    0.1959    1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9353   -1.2023   -1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057    0.5794   -1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0041    0.2753    1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0829   -1.0157    0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3528    0.7012   -0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2632   -3.6441    0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0546   -3.8922   -0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5940   -3.0931    0.7565 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  1  0
  8 10  2  0
  4 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
M  END

HMDB0032427
     RDKit          3D
(S)-3-Methylthiohexyl acetate
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.1872    2.5256   -0.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7793    1.1988   -0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657    1.0771   -0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9491   -0.2836    0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5367   -0.4935    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2916   -0.4075   -0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6593   -0.6164   -0.5742 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3408    0.2678    0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8137    0.0546    0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8497    1.2670    0.8044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7332   -1.5560   -0.6845 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3731   -3.1883   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2796    2.4805   -1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951    2.7618   -1.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0040    3.3564   -0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2024    0.3867   -0.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1808    1.1449    0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403    1.9000    0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8654    1.0625   -1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3946   -0.3195    1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7035   -1.5234    0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8856    0.1959    1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9353   -1.2023   -1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057    0.5794   -1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0041    0.2753    1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0829   -1.0157    0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3528    0.7012   -0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2632   -3.6441    0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0546   -3.8922   -0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5940   -3.0931    0.7565 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  1  0
  8 10  2  0
  4 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  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      -6.724  -3.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.946  -3.231   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.389  -6.311   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.389  -3.231   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.055  -4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.612  -4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.723  -4.001   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.612  -5.541   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.278  -3.231   0.000  0.00  0.00           O+0
HETATM   12  S   UNK     0      -2.723  -5.541   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    8                                                            
CONECT    3   12                                                            
CONECT    4    1    5                                                       
CONECT    5    4    9                                                       
CONECT    6    7    9                                                       
CONECT    7    6   11                                                       
CONECT    8    2   10   11                                                  
CONECT    9    5    6   12                                                  
CONECT   10    8                                                            
CONECT   11    7    8                                                       
CONECT   12    3    9                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

COMPND    HMDB0032427
HETATM    1  C1  UNL     1      -3.187   2.526  -0.968  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.779   1.199  -0.397  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.266   1.077  -0.274  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.949  -0.284   0.307  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.537  -0.493   0.465  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.292  -0.408  -0.810  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.659  -0.616  -0.574  1.00  0.00           O  
HETATM    8  C7  UNL     1       3.341   0.268   0.241  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.814   0.055   0.508  1.00  0.00           C  
HETATM   10  O2  UNL     1       2.850   1.267   0.804  1.00  0.00           O  
HETATM   11  S1  UNL     1      -1.733  -1.556  -0.684  1.00  0.00           S  
HETATM   12  C9  UNL     1      -1.373  -3.188  -0.016  1.00  0.00           C  
HETATM   13  H1  UNL     1      -4.280   2.480  -1.156  1.00  0.00           H  
HETATM   14  H2  UNL     1      -2.695   2.762  -1.917  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.004   3.356  -0.231  1.00  0.00           H  
HETATM   16  H4  UNL     1      -3.202   0.387  -0.983  1.00  0.00           H  
HETATM   17  H5  UNL     1      -3.181   1.145   0.644  1.00  0.00           H  
HETATM   18  H6  UNL     1      -0.840   1.900   0.307  1.00  0.00           H  
HETATM   19  H7  UNL     1      -0.865   1.063  -1.322  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.395  -0.320   1.328  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.703  -1.523   0.878  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.886   0.196   1.246  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.935  -1.202  -1.529  1.00  0.00           H  
HETATM   24  H12 UNL     1       1.206   0.579  -1.317  1.00  0.00           H  
HETATM   25  H13 UNL     1       5.004   0.275   1.563  1.00  0.00           H  
HETATM   26  H14 UNL     1       5.083  -1.016   0.284  1.00  0.00           H  
HETATM   27  H15 UNL     1       5.353   0.701  -0.205  1.00  0.00           H  
HETATM   28  H16 UNL     1      -2.263  -3.644   0.488  1.00  0.00           H  
HETATM   29  H17 UNL     1      -1.055  -3.892  -0.838  1.00  0.00           H  
HETATM   30  H18 UNL     1      -0.594  -3.093   0.756  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   11   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8
CONECT    8    9   10   10
CONECT    9   25   26   27
CONECT   11   12
CONECT   12   28   29   30
END

HMDB0032427
     RDKit          3D
(S)-3-Methylthiohexyl acetate
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.1872    2.5256   -0.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7793    1.1988   -0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657    1.0771   -0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9491   -0.2836    0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5367   -0.4935    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2916   -0.4075   -0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6593   -0.6164   -0.5742 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3408    0.2678    0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8137    0.0546    0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8497    1.2670    0.8044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7332   -1.5560   -0.6845 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3731   -3.1883   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2796    2.4805   -1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951    2.7618   -1.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0040    3.3564   -0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2024    0.3867   -0.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1808    1.1449    0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403    1.9000    0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8654    1.0625   -1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3946   -0.3195    1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7035   -1.5234    0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8856    0.1959    1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9353   -1.2023   -1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057    0.5794   -1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0041    0.2753    1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0829   -1.0157    0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3528    0.7012   -0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2632   -3.6441    0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0546   -3.8922   -0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5940   -3.0931    0.7565 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  1  0
  8 10  2  0
  4 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(S)-3-Methylthiohexyl acetic acid	Generator
1-Hexanol, 3-(methylthio)-, acetate	HMDB
3-(Methylsulfanyl)hexyl acetate	HMDB
3-(methylthio)-1-Hexyl acetate	HMDB
3-(methylthio)Hexyl acetate	HMDB
3-(Methylsulfanyl)hexyl acetic acid	Generator
3-(Methylsulphanyl)hexyl acetate	Generator
3-(Methylsulphanyl)hexyl acetic acid	Generator

Chemical Formula

C₉H₁₈O₂S

Average Molecular Weight

190.303

Monoisotopic Molecular Weight

190.10275051

IUPAC Name

3-(methylsulfanyl)hexyl acetate

Traditional Name

3-(methylsulfanyl)hexyl acetate

CAS Registry Number

51755-85-2

SMILES

CCCC(CCOC(C)=O)SC

InChI Identifier

InChI=1S/C9H18O2S/c1-4-5-9(12-3)6-7-11-8(2)10/h9H,4-7H2,1-3H3

InChI Key

VIQXICKUKPVFRK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Carboxylic acid esters

Alternative Parents

Substituents

Carboxylic acid ester
Dialkylthioether
Sulfenyl compound
Thioether
Monocarboxylic acid or derivatives
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

Membrane (HMDB: HMDB0032427)
Cell membrane (HMDB: HMDB0032427)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032427)

Source

Exogenous

Food

Food (HMDB: HMDB0032427)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0032427)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0032427)

Biological role

Nutrient (HMDB: HMDB0032427)

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	0.17 g/L	ALOGPS
logP	3.17	ALOGPS
logP	2.21	ChemAxon
logS	-3	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	7	ChemAxon
Refractivity	52.84 m³·mol⁻¹	ChemAxon
Polarizability	22.11 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]+	143.379	31661259
DarkChem	[M-H]-	139.941	31661259
DeepCCS	[M+H]+	141.048	30932474
DeepCCS	[M-H]-	137.452	30932474
DeepCCS	[M-2H]-	174.981	30932474
DeepCCS	[M+Na]+	150.282	30932474
AllCCS	[M+H]+	146.0	32859911
AllCCS	[M+H-H2O]+	142.4	32859911
AllCCS	[M+NH4]+	149.4	32859911
AllCCS	[M+Na]+	150.4	32859911
AllCCS	[M-H]-	148.6	32859911
AllCCS	[M+Na-2H]-	150.5	32859911
AllCCS	[M+HCOO]-	152.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S)-3-Methylthiohexyl acetate	CCCC(CCOC(C)=O)SC	1882.7	Standard polar	33892256
(S)-3-Methylthiohexyl acetate	CCCC(CCOC(C)=O)SC	1362.3	Standard non polar	33892256
(S)-3-Methylthiohexyl acetate	CCCC(CCOC(C)=O)SC	1369.2	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 acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9300000000-f657a07f8ab45fe50caf	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-3-Methylthiohexyl acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-3-Methylthiohexyl acetate 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 acetate 10V, Positive-QTOF	splash10-0006-1900000000-03e007342d1dd4fa5747	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Methylthiohexyl acetate 20V, Positive-QTOF	splash10-001u-9600000000-740a8577e2dc8433eaa3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Methylthiohexyl acetate 40V, Positive-QTOF	splash10-0uel-9500000000-a7c14128ca15f7b8da7c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Methylthiohexyl acetate 10V, Negative-QTOF	splash10-0007-7900000000-f7b199a1b8ba109d04b9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Methylthiohexyl acetate 20V, Negative-QTOF	splash10-0a4l-9400000000-42cc63791276de783583	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Methylthiohexyl acetate 40V, Negative-QTOF	splash10-052b-9000000000-533edba385561a93c70a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Methylthiohexyl acetate 10V, Negative-QTOF	splash10-0a4r-9400000000-b1335bf99c7974c892af	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Methylthiohexyl acetate 20V, Negative-QTOF	splash10-0a4j-9000000000-190f76f81018fe2f41a8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Methylthiohexyl acetate 40V, Negative-QTOF	splash10-0a4i-9000000000-57efb85ba2c5a7c82d4c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Methylthiohexyl acetate 10V, Positive-QTOF	splash10-001i-4900000000-250701ccfe9c3d8fdc42	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Methylthiohexyl acetate 20V, Positive-QTOF	splash10-001l-9300000000-9553005b281b85cff199	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Methylthiohexyl acetate 40V, Positive-QTOF	splash10-0007-9200000000-e5344774f2b3d6dfaf14	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+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

FDB011731

KNApSAcK ID

Not Available

Chemspider ID

55860

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

62013

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (S)-3-Methylthiohexyl acetate (HMDB0032427)

MOL for HMDB0032427 ((S)-3-Methylthiohexyl acetate)

3D MOL for HMDB0032427 ((S)-3-Methylthiohexyl acetate)

3D SDF for HMDB0032427 ((S)-3-Methylthiohexyl acetate)

3D-SDF for HMDB0032427 ((S)-3-Methylthiohexyl acetate)

PDB for HMDB0032427 ((S)-3-Methylthiohexyl acetate)

3D PDB for HMDB0032427 ((S)-3-Methylthiohexyl acetate)

SMILES for HMDB0032427 ((S)-3-Methylthiohexyl acetate)

INCHI for HMDB0032427 ((S)-3-Methylthiohexyl acetate)

Structure for HMDB0032427 ((S)-3-Methylthiohexyl acetate)

3D Structure for HMDB0032427 ((S)-3-Methylthiohexyl acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra