Hmdb loader

Showing metabocard for Methyl 2-(methylthio)butyrate (HMDB0041306)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:58:33 UTC
Update Date2023-02-21 17:28:38 UTC
HMDB IDHMDB0041306
Secondary Accession Numbers
  • HMDB41306
Metabolite Identification
Common NameMethyl 2-(methylthio)butyrate
DescriptionMethyl 2-(methylthio)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 Methyl 2-(methylthio)butyrate.
Structure
Data?1677000518
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041306 (Methyl 2-(methylthio)butyrate)

  Mrv0541 05061312332D          

  9  8  0  0  0  0            999 V2000
    2.6664   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    0.5230    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
    1.9520   -1.9520    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
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1105    0.0000 O   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
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  1  0  0  0  0
M  END
Download

3D MOL for HMDB0041306 (Methyl 2-(methylthio)butyrate)

HMDB0041306
     RDKit          3D
Methyl 2-(methylthio)butyrate
 21 20  0  0  0  0  0  0  0  0999 V2000
   -1.3488   -2.5554   -0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647   -1.7739   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4093   -0.2989   -0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5184    0.2535    0.7824 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8989    2.0102    0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391    0.5033   -0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361    1.2075   -1.4685 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6312    0.4921    0.6318 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8365    1.2317    0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1272   -3.6560   -0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9079   -2.2603   -1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9076   -2.2954    0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6822   -2.0950   -1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4012   -1.8502    0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932   -0.1605   -1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8459    2.6039    1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9201    2.0980    0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1915    2.4452   -0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3821    0.7989    1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5975    2.2951    0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4277    1.0062   -0.1814 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
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  5 16  1  0
  5 17  1  0
  5 18  1  0
  9 19  1  0
  9 20  1  0
  9 21  1  0
M  END
Download

3D SDF for HMDB0041306 (Methyl 2-(methylthio)butyrate)

  Mrv0541 05061312332D          

  9  8  0  0  0  0            999 V2000
    2.6664   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    0.5230    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
    1.9520   -1.9520    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
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1105    0.0000 O   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
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041306

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(SC)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O2S/c1-4-5(9-3)6(7)8-2/h5H,4H2,1-3H3

> <INCHI_KEY>
PBYSEUNXLXTEAN-UHFFFAOYSA-N

> <FORMULA>
C6H12O2S

> <MOLECULAR_WEIGHT>
148.223

> <EXACT_MASS>
148.055800318

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.018841185367002

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-(methylsulfanyl)butanoate

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
1.627409610333333

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.186030532120421

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
38.910900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-(methylsulfanyl)butanoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0041306 (Methyl 2-(methylthio)butyrate)

HMDB0041306
     RDKit          3D
Methyl 2-(methylthio)butyrate
 21 20  0  0  0  0  0  0  0  0999 V2000
   -1.3488   -2.5554   -0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647   -1.7739   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4093   -0.2989   -0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5184    0.2535    0.7824 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8989    2.0102    0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391    0.5033   -0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361    1.2075   -1.4685 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6312    0.4921    0.6318 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8365    1.2317    0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1272   -3.6560   -0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9079   -2.2603   -1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9076   -2.2954    0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6822   -2.0950   -1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4012   -1.8502    0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932   -0.1605   -1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8459    2.6039    1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9201    2.0980    0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1915    2.4452   -0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3821    0.7989    1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5975    2.2951    0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4277    1.0062   -0.1814 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
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  5 16  1  0
  5 17  1  0
  5 18  1  0
  9 19  1  0
  9 20  1  0
  9 21  1  0
M  END
Download

PDB for HMDB0041306 (Methyl 2-(methylthio)butyrate)

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       4.977  -4.414   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976   0.976   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.311  -2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.644  -3.644   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.644  -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  O   UNK     0       0.976  -2.104   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.310   0.206   0.000  0.00  0.00           O+0
HETATM    9  S   UNK     0       4.977  -1.334   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    2    6                                                       
CONECT    9    3    5                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
Download

3D PDB for HMDB0041306 (Methyl 2-(methylthio)butyrate)

COMPND    HMDB0041306
HETATM    1  C1  UNL     1      -1.349  -2.555  -0.367  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.065  -1.774  -0.334  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.409  -0.299  -0.543  1.00  0.00           C  
HETATM    4  S1  UNL     1      -1.518   0.254   0.782  1.00  0.00           S  
HETATM    5  C4  UNL     1      -1.899   2.010   0.490  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.839   0.503  -0.510  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.236   1.208  -1.469  1.00  0.00           O  
HETATM    8  O2  UNL     1       1.631   0.492   0.632  1.00  0.00           O  
HETATM    9  C6  UNL     1       2.836   1.232   0.738  1.00  0.00           C  
HETATM   10  H1  UNL     1      -1.127  -3.656  -0.345  1.00  0.00           H  
HETATM   11  H2  UNL     1      -1.908  -2.260  -1.255  1.00  0.00           H  
HETATM   12  H3  UNL     1      -1.908  -2.295   0.568  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.682  -2.095  -1.060  1.00  0.00           H  
HETATM   14  H5  UNL     1       0.401  -1.850   0.673  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.893  -0.160  -1.547  1.00  0.00           H  
HETATM   16  H7  UNL     1      -1.846   2.604   1.427  1.00  0.00           H  
HETATM   17  H8  UNL     1      -2.920   2.098   0.083  1.00  0.00           H  
HETATM   18  H9  UNL     1      -1.191   2.445  -0.251  1.00  0.00           H  
HETATM   19  H10 UNL     1       3.382   0.799   1.611  1.00  0.00           H  
HETATM   20  H11 UNL     1       2.597   2.295   0.857  1.00  0.00           H  
HETATM   21  H12 UNL     1       3.428   1.006  -0.181  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4    6   15
CONECT    4    5
CONECT    5   16   17   18
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   19   20   21
END
Download

SMILES for HMDB0041306 (Methyl 2-(methylthio)butyrate)

CCC(SC)C(=O)OC
Download

INCHI for HMDB0041306 (Methyl 2-(methylthio)butyrate)

InChI=1S/C6H12O2S/c1-4-5(9-3)6(7)8-2/h5H,4H2,1-3H3
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Methyl 2-(methylthio)butyric acidGenerator
FEMA 3708HMDB
Chemical FormulaC6H12O2S
Average Molecular Weight148.223
Monoisotopic Molecular Weight148.055800318
IUPAC Namemethyl 2-(methylsulfanyl)butanoate
Traditional Namemethyl 2-(methylsulfanyl)butanoate
CAS Registry Number51534-66-8
SMILES
CCC(SC)C(=O)OC
InChI Identifier
InChI=1S/C6H12O2S/c1-4-5(9-3)6(7)8-2/h5H,4H2,1-3H3
InChI KeyPBYSEUNXLXTEAN-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
  • Methyl ester
  • Carboxylic acid ester
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • 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 Point149.00 to 151.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility5239 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.701 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • 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 IDFDB021225
KNApSAcK IDNot Available
Chemspider ID487322
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound560572
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1037551
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.