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Showing metabocard for S-Methyl 4-methylpentanethioate (HMDB0039468)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:56:05 UTC
Update Date2023-02-21 17:26:59 UTC
HMDB IDHMDB0039468
Secondary Accession Numbers
  • HMDB39468
Metabolite Identification
Common NameS-Methyl 4-methylpentanethioate
DescriptionS-Methyl 4-methylpentanethioate 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 small amount of articles have been published on S-Methyl 4-methylpentanethioate.
Structure
Data?1677000418
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039468 (S-Methyl 4-methylpentanethioate)

  Mrv0541 05061311102D          

  9  8  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
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3D MOL for HMDB0039468 (S-Methyl 4-methylpentanethioate)

HMDB0039468
     RDKit          3D
S-Methyl 4-methylpentanethioate
 23 22  0  0  0  0  0  0  0  0999 V2000
    4.6469   -0.3314   -0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1962   -0.2154    0.9660 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7537    0.0019   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8436    0.0511   -1.2450 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221    0.1233    0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6205    0.2967   -0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982    0.4246    0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9948    0.5961   -0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2330   -0.8209    1.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5197    0.2517   -1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4949    0.1527    0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8770   -1.3803   -0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2247   -0.8174    1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4152    0.9832    1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4887    1.2374   -0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975   -0.5353   -1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9528    1.3437    0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0263    0.6795   -0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7303    1.5683   -1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8222   -0.1813   -1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2854   -1.1684    1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9682   -0.6042    2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5761   -1.6556    0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
M  END
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3D SDF for HMDB0039468 (S-Methyl 4-methylpentanethioate)

  Mrv0541 05061311102D          

  9  8  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039468

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14OS/c1-6(2)4-5-7(8)9-3/h6H,4-5H2,1-3H3

> <INCHI_KEY>
JOCKEOCKSBOIQA-UHFFFAOYSA-N

> <FORMULA>
C7H14OS

> <MOLECULAR_WEIGHT>
146.25

> <EXACT_MASS>
146.07653576

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.096491243552542

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-1-(methylsulfanyl)pentan-1-one

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
2.553870122

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.043504417059778

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
42.086000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-1-(methylsulfanyl)pentan-1-one

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0039468 (S-Methyl 4-methylpentanethioate)

HMDB0039468
     RDKit          3D
S-Methyl 4-methylpentanethioate
 23 22  0  0  0  0  0  0  0  0999 V2000
    4.6469   -0.3314   -0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1962   -0.2154    0.9660 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7537    0.0019   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8436    0.0511   -1.2450 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221    0.1233    0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6205    0.2967   -0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982    0.4246    0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9948    0.5961   -0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2330   -0.8209    1.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5197    0.2517   -1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4949    0.1527    0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8770   -1.3803   -0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2247   -0.8174    1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4152    0.9832    1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4887    1.2374   -0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975   -0.5353   -1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9528    1.3437    0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0263    0.6795   -0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7303    1.5683   -1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8222   -0.1813   -1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2854   -1.1684    1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9682   -0.6042    2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5761   -1.6556    0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
M  END
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PDB for HMDB0039468 (S-Methyl 4-methylpentanethioate)

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       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    9  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    6                                                            
CONECT    2    6                                                            
CONECT    3    9                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    1    2    4                                                  
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    3    7                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0039468 (S-Methyl 4-methylpentanethioate)

COMPND    HMDB0039468
HETATM    1  C1  UNL     1       4.647  -0.331  -0.111  1.00  0.00           C  
HETATM    2  S1  UNL     1       3.196  -0.215   0.966  1.00  0.00           S  
HETATM    3  C2  UNL     1       1.754   0.002  -0.034  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.844   0.051  -1.245  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.422   0.123   0.651  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.621   0.297  -0.406  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.998   0.425   0.257  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.995   0.596  -0.869  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.233  -0.821   1.051  1.00  0.00           C  
HETATM   10  H1  UNL     1       4.520   0.252  -1.046  1.00  0.00           H  
HETATM   11  H2  UNL     1       5.495   0.153   0.441  1.00  0.00           H  
HETATM   12  H3  UNL     1       4.877  -1.380  -0.385  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.225  -0.817   1.194  1.00  0.00           H  
HETATM   14  H5  UNL     1       0.415   0.983   1.333  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.489   1.237  -0.981  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.697  -0.535  -1.107  1.00  0.00           H  
HETATM   17  H8  UNL     1      -1.953   1.344   0.867  1.00  0.00           H  
HETATM   18  H9  UNL     1      -4.026   0.680  -0.532  1.00  0.00           H  
HETATM   19  H10 UNL     1      -2.730   1.568  -1.372  1.00  0.00           H  
HETATM   20  H11 UNL     1      -2.822  -0.181  -1.641  1.00  0.00           H  
HETATM   21  H12 UNL     1      -3.285  -1.168   1.021  1.00  0.00           H  
HETATM   22  H13 UNL     1      -1.968  -0.604   2.113  1.00  0.00           H  
HETATM   23  H14 UNL     1      -1.576  -1.656   0.728  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   13   14
CONECT    6    7   15   16
CONECT    7    8    9   17
CONECT    8   18   19   20
CONECT    9   21   22   23
END
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SMILES for HMDB0039468 (S-Methyl 4-methylpentanethioate)

CSC(=O)CCC(C)C
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INCHI for HMDB0039468 (S-Methyl 4-methylpentanethioate)

InChI=1S/C7H14OS/c1-6(2)4-5-7(8)9-3/h6H,4-5H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
S-Methyl 4-methylpentanethioic acidGenerator
FEMA 3867HMDB
4-Methyl-1-(methylsulphanyl)pentan-1-oneGenerator
Chemical FormulaC7H14OS
Average Molecular Weight146.25
Monoisotopic Molecular Weight146.07653576
IUPAC Name4-methyl-1-(methylsulfanyl)pentan-1-one
Traditional Name4-methyl-1-(methylsulfanyl)pentan-1-one
CAS Registry Number61122-71-2
SMILES
CSC(=O)CCC(C)C
InChI Identifier
InChI=1S/C7H14OS/c1-6(2)4-5-7(8)9-3/h6H,4-5H2,1-3H3
InChI KeyJOCKEOCKSBOIQA-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
  • Carbothioic s-ester
  • Thiocarboxylic acid ester
  • Sulfenyl compound
  • Thiocarboxylic 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 effectNot Available
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 Point110.00 to 112.00 °C. @ 20.00 mm HgThe Good Scents Company Information System
Water Solubility1232 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.741 (est)The Good Scents Company Information System
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 IDFDB019072
KNApSAcK IDNot Available
Chemspider ID21105942
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound46779070
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1583021
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.