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Showing metabocard for Methyl 3-(methylthio)propanoate (HMDB0034377)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:12:08 UTC
Update Date2023-02-21 17:24:12 UTC
HMDB IDHMDB0034377
Secondary Accession Numbers
  • HMDB34377
Metabolite Identification
Common NameMethyl 3-(methylthio)propanoate
DescriptionMethyl 3-(methylthio)propanoate, also known as methyl beta -methylmercaptopropionate or fema 2720, belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group. Methyl 3-(methylthio)propanoate is found, on average, in the highest concentration within pineapples. This could make methyl 3-(methylthio)propanoate a potential biomarker for the consumption of these foods.
Structure
Data?1677000252
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034377 (Methyl 3-(methylthio)propanoate)

  Mrv1652305271900212D          

  8  7  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
   -0.7145   -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
    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
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  4  1  0  0  0  0
M  END
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3D MOL for HMDB0034377 (Methyl 3-(methylthio)propanoate)

HMDB0034377
     RDKit          3D
Methyl 3-(methylthio)propanoate
 18 17  0  0  0  0  0  0  0  0999 V2000
   -2.3654    1.5049   -0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3064    0.6014    0.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5031   -0.7464   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179   -1.1567   -0.5405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4368   -1.7666    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373   -1.0639    0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4016    0.1174   -0.7535 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021    0.9120   -0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9797    2.5436    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7025    1.5011   -1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2289    1.3449    0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2017   -2.2892   -0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7397   -2.4522    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523   -0.4692    1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5967   -1.8260    0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874    0.8393    0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7822    0.3932   -0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9225    2.0126   -0.4151 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
  1  9  1  0
  1 10  1  0
  1 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
  8 16  1  0
  8 17  1  0
  8 18  1  0
M  END
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3D SDF for HMDB0034377 (Methyl 3-(methylthio)propanoate)

  Mrv1652305271900212D          

  8  7  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
   -0.7145   -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
    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
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034377

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)CCSC

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O2S/c1-7-5(6)3-4-8-2/h3-4H2,1-2H3

> <INCHI_KEY>
DMMJVMYCBULSIS-UHFFFAOYSA-N

> <FORMULA>
C5H10O2S

> <MOLECULAR_WEIGHT>
134.197

> <EXACT_MASS>
134.040150254

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.406098553630297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3-(methylsulfanyl)propanoate

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
0.9806916380000004

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.033070537272895

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
34.494

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-(methylsulfanyl)propanoate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0034377 (Methyl 3-(methylthio)propanoate)

HMDB0034377
     RDKit          3D
Methyl 3-(methylthio)propanoate
 18 17  0  0  0  0  0  0  0  0999 V2000
   -2.3654    1.5049   -0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3064    0.6014    0.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5031   -0.7464   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179   -1.1567   -0.5405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4368   -1.7666    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373   -1.0639    0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4016    0.1174   -0.7535 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021    0.9120   -0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9797    2.5436    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7025    1.5011   -1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2289    1.3449    0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2017   -2.2892   -0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7397   -2.4522    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523   -0.4692    1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5967   -1.8260    0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874    0.8393    0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7822    0.3932   -0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9225    2.0126   -0.4151 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
  1  9  1  0
  1 10  1  0
  1 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
  8 16  1  0
  8 17  1  0
  8 18  1  0
M  END
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PDB for HMDB0034377 (Methyl 3-(methylthio)propanoate)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    4    5                                                       
CONECT    4    3    8                                                       
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    1    5                                                       
CONECT    8    2    4                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0034377 (Methyl 3-(methylthio)propanoate)

COMPND    HMDB0034377
HETATM    1  C1  UNL     1      -2.365   1.505  -0.208  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.306   0.601   0.021  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.503  -0.746  -0.168  1.00  0.00           C  
HETATM    4  O2  UNL     1      -2.618  -1.157  -0.540  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.437  -1.767   0.052  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.837  -1.064   0.500  1.00  0.00           C  
HETATM    7  S1  UNL     1       1.402   0.117  -0.753  1.00  0.00           S  
HETATM    8  C5  UNL     1       2.902   0.912  -0.171  1.00  0.00           C  
HETATM    9  H1  UNL     1      -1.980   2.544   0.007  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.703   1.501  -1.268  1.00  0.00           H  
HETATM   11  H3  UNL     1      -3.229   1.345   0.455  1.00  0.00           H  
HETATM   12  H4  UNL     1      -0.202  -2.289  -0.886  1.00  0.00           H  
HETATM   13  H5  UNL     1      -0.740  -2.452   0.861  1.00  0.00           H  
HETATM   14  H6  UNL     1       0.652  -0.469   1.432  1.00  0.00           H  
HETATM   15  H7  UNL     1       1.597  -1.826   0.741  1.00  0.00           H  
HETATM   16  H8  UNL     1       2.987   0.839   0.936  1.00  0.00           H  
HETATM   17  H9  UNL     1       3.782   0.393  -0.596  1.00  0.00           H  
HETATM   18  H10 UNL     1       2.922   2.013  -0.415  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   12   13
CONECT    6    7   14   15
CONECT    7    8
CONECT    8   16   17   18
END
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SMILES for HMDB0034377 (Methyl 3-(methylthio)propanoate)

COC(=O)CCSC
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INCHI for HMDB0034377 (Methyl 3-(methylthio)propanoate)

InChI=1S/C5H10O2S/c1-7-5(6)3-4-8-2/h3-4H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC5H10O2S
Average Molecular Weight134.197
Monoisotopic Molecular Weight134.040150254
IUPAC Namemethyl 3-(methylsulfanyl)propanoate
Traditional Namemethyl 3-(methylsulfanyl)propanoate
CAS Registry Number13532-18-8
SMILES
COC(=O)CCSC
InChI Identifier
InChI=1S/C5H10O2S/c1-7-5(6)3-4-8-2/h3-4H2,1-2H3
InChI KeyDMMJVMYCBULSIS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentMethyl esters
Alternative Parents
Substituents
  • Methyl 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 FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point74.00 to 75.00 °C. @ 13.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP0.842 (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 IDFDB003806
KNApSAcK IDNot Available
Chemspider ID55549
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61641
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1007021
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .