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Showing metabocard for Methylthiomethyl 2-methylbutanethiolate (HMDB0031714)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:59 UTC
Update Date2023-02-21 17:21:14 UTC
HMDB IDHMDB0031714
Secondary Accession Numbers
  • HMDB31714
Metabolite Identification
Common NameMethylthiomethyl 2-methylbutanethiolate
DescriptionMethylthiomethyl 2-methylbutanethiolate belongs to the class of organic compounds known as fatty acyl thioesters. These are thioester derivatives of a fatty acid with the general formula RC(=O)SR', where R is the fatty acyl chain. Based on a literature review a significant number of articles have been published on Methylthiomethyl 2-methylbutanethiolate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031714 (Methylthiomethyl 2-methylbutanethiolate)

  Mrv0541 05061306052D          

 10  9  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
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3D MOL for HMDB0031714 (Methylthiomethyl 2-methylbutanethiolate)

HMDB0031714
     RDKit          3D
Methylthiomethyl 2-methylbutanethiolate
 24 23  0  0  0  0  0  0  0  0999 V2000
   -3.2958   -0.1914   -1.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4063    0.6640   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293    0.2930   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1775    1.2539    0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6842   -1.0762    0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5387   -1.5905    0.8971 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8015   -1.9388   -0.2713 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8936   -1.0796   -1.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7106    0.3606   -0.7090 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795   -0.0443    0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708   -0.3295   -2.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2700    0.3348   -1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5258   -1.1562   -0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4894    1.7253   -0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6330    0.5607    0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6399    0.4329   -1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633    2.0240   -0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4964    0.6676    1.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107    1.8265    1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2574   -0.7143   -2.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6051   -1.7927   -1.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1620   -1.0951    0.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7720    0.6093    0.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4299    0.2562    1.5982 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
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  4 19  1  0
  8 20  1  0
  8 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
M  END
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3D SDF for HMDB0031714 (Methylthiomethyl 2-methylbutanethiolate)

  Mrv0541 05061306052D          

 10  9  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031714

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C(=O)SCSC

> <INCHI_IDENTIFIER>
InChI=1S/C7H14OS2/c1-4-6(2)7(8)10-5-9-3/h6H,4-5H2,1-3H3

> <INCHI_KEY>
AYTNIMHIGAUCEN-UHFFFAOYSA-N

> <FORMULA>
C7H14OS2

> <MOLECULAR_WEIGHT>
178.315

> <EXACT_MASS>
178.04860645

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.331350032553523

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-1-{[(methylsulfanyl)methyl]sulfanyl}butan-1-one

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
2.9589023563333336

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.118686740374861

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
49.62670000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-1-{[(methylsulfanyl)methyl]sulfanyl}butan-1-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031714 (Methylthiomethyl 2-methylbutanethiolate)

HMDB0031714
     RDKit          3D
Methylthiomethyl 2-methylbutanethiolate
 24 23  0  0  0  0  0  0  0  0999 V2000
   -3.2958   -0.1914   -1.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4063    0.6640   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293    0.2930   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1775    1.2539    0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6842   -1.0762    0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5387   -1.5905    0.8971 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8015   -1.9388   -0.2713 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8936   -1.0796   -1.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7106    0.3606   -0.7090 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795   -0.0443    0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708   -0.3295   -2.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2700    0.3348   -1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5258   -1.1562   -0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4894    1.7253   -0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6330    0.5607    0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6399    0.4329   -1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633    2.0240   -0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4964    0.6676    1.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107    1.8265    1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2574   -0.7143   -2.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6051   -1.7927   -1.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1620   -1.0951    0.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7720    0.6093    0.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4299    0.2562    1.5982 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
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  4 19  1  0
  8 20  1  0
  8 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
M  END
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PDB for HMDB0031714 (Methylthiomethyl 2-methylbutanethiolate)

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      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -0.206   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.978   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.644   3.644   0.000  0.00  0.00           O+0
HETATM    9  S   UNK     0       7.645   1.334   0.000  0.00  0.00           S+0
HETATM   10  S   UNK     0       4.977   1.334   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    6                                                            
CONECT    3    9                                                            
CONECT    4    1    6                                                       
CONECT    5    9   10                                                       
CONECT    6    2    4    7                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7                                                            
CONECT    9    3    5                                                       
CONECT   10    5    7                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0031714 (Methylthiomethyl 2-methylbutanethiolate)

COMPND    HMDB0031714
HETATM    1  C1  UNL     1      -3.296  -0.191  -1.020  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.406   0.664  -0.188  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.929   0.293  -0.334  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.177   1.254   0.576  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.684  -1.076   0.169  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.539  -1.590   0.897  1.00  0.00           O  
HETATM    7  S1  UNL     1       0.802  -1.939  -0.271  1.00  0.00           S  
HETATM    8  C6  UNL     1       1.894  -1.080  -1.375  1.00  0.00           C  
HETATM    9  S2  UNL     1       2.711   0.361  -0.709  1.00  0.00           S  
HETATM   10  C7  UNL     1       3.880  -0.044   0.610  1.00  0.00           C  
HETATM   11  H1  UNL     1      -2.871  -0.329  -2.028  1.00  0.00           H  
HETATM   12  H2  UNL     1      -4.270   0.335  -1.151  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.526  -1.156  -0.512  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.489   1.725  -0.473  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.633   0.561   0.882  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.640   0.433  -1.393  1.00  0.00           H  
HETATM   17  H7  UNL     1       0.363   2.024  -0.018  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.496   0.668   1.224  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.911   1.827   1.185  1.00  0.00           H  
HETATM   20  H10 UNL     1       1.257  -0.714  -2.240  1.00  0.00           H  
HETATM   21  H11 UNL     1       2.605  -1.793  -1.873  1.00  0.00           H  
HETATM   22  H12 UNL     1       4.162  -1.095   0.629  1.00  0.00           H  
HETATM   23  H13 UNL     1       4.772   0.609   0.491  1.00  0.00           H  
HETATM   24  H14 UNL     1       3.430   0.256   1.598  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4    5   16
CONECT    4   17   18   19
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   20   21
CONECT    9   10
CONECT   10   22   23   24
END
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SMILES for HMDB0031714 (Methylthiomethyl 2-methylbutanethiolate)

CCC(C)C(=O)SCSC
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INCHI for HMDB0031714 (Methylthiomethyl 2-methylbutanethiolate)

InChI=1S/C7H14OS2/c1-4-6(2)7(8)10-5-9-3/h6H,4-5H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Methylthiomethyl 2-methylbutanethiolic acidGenerator
2-Methyl-1-{[(methylsulphanyl)methyl]sulphanyl}butan-1-oneHMDB
Chemical FormulaC7H14OS2
Average Molecular Weight178.315
Monoisotopic Molecular Weight178.04860645
IUPAC Name2-methyl-1-{[(methylsulfanyl)methyl]sulfanyl}butan-1-one
Traditional Name2-methyl-1-{[(methylsulfanyl)methyl]sulfanyl}butan-1-one
CAS Registry NumberNot Available
SMILES
CCC(C)C(=O)SCSC
InChI Identifier
InChI=1S/C7H14OS2/c1-4-6(2)7(8)10-5-9-3/h6H,4-5H2,1-3H3
InChI KeyAYTNIMHIGAUCEN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acyl thioesters. These are thioester derivatives of a fatty acid with the general formula RC(=O)SR', where R is the fatty acyl chain.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentFatty acyl thioesters
Alternative Parents
Substituents
  • Fatty acyl thioester
  • Thioacetal
  • Thiocarboxylic acid ester
  • Carbothioic s-ester
  • Carboxylic acid derivative
  • Thiocarboxylic acid or derivatives
  • Thioether
  • Sulfenyl compound
  • Dialkylthioether
  • Carbonyl group
  • Organosulfur compound
  • Organic oxide
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB008377
KNApSAcK IDNot Available
Chemspider ID35013379
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101755449
PDB IDNot Available
ChEBI ID173822
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.