Showing metabocard for Methyl-3-methylthioproprionate (MMDBc0033686)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:58:57 UTC
Update Date2022-08-31 22:37:45 UTC
Metabolite IDMMDBc0033686
Metabolite Identification
Common NameMethyl-3-methylthioproprionate
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
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f1240f30a80>


  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 #<Metabolite:0x00007f1240f30a80>

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 #<Metabolite:0x00007f1240f30a80>


  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>
MMDBc0033686

> <DATABASE_NAME>
MIME

> <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 #<Metabolite:0x00007f1240f30a80>

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 #<Metabolite:0x00007f1240f30a80>

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 #<Metabolite:0x00007f1240f30a80>

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 #<Metabolite:0x00007f1240f30a80>

COC(=O)CCSC
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INCHI for #<Metabolite:0x00007f1240f30a80>

InChI=1S/C5H10O2S/c1-7-5(6)3-4-8-2/h3-4H2,1-2H3
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Synonyms
ValueSource
Methyl 3-(methylthio)propanoic acidGenerator
3-Methylsulfanyl-propionic acid methyl esterHMDB
3-Methylsulfanyl-propionate methyl esterHMDB
3-Methylsulphanyl-propionate methyl esterHMDB
3-Methylsulphanyl-propionic acid methyl esterHMDB
3-(Methylthio)propanoic acid methyl esterHMDB
FEMA 2720HMDB
Methyl 3-(methylmercapto)propionateHMDB
Methyl 3-(methylsulfanyl)propanoateHMDB
Methyl 3-(methylthio)propionateHMDB
Methyl 3-methylthiopropanoateHMDB
Methyl 3-methylthiopropionateHMDB
Methyl beta -methylmercaptopropionateHMDB
Methyl beta -methylthiopropionateHMDB
Methyl beta-methiopropionateHMDB
Methyl beta-methylmercaptopropionateHMDB
Methyl beta-methylthiopropionateHMDB
Methyl ester OF 3-(methylthio)propanoic acidHMDB
Methyl methylthiopropanoateHMDB
Methyl-3-(methylthio)propionateHMDB
Methyl-3-methylmercaptopropionateHMDB
Propanoic acid, 3-(methylthio)-, methyl esterHMDB
Propionic acid, 3-(methylthio)-, methyl esterHMDB
Propionic acid, 3-(methylthio)-, methyl ester (8ci)HMDB
Methyl 3-(methylsulfanyl)propanoic acidHMDB
Methyl 3-(methylsulphanyl)propanoateHMDB
Methyl 3-(methylsulphanyl)propanoic acidHMDB
Methyl-b-methylthiopropionateHMDB
Methyl-b-methylthiopropionic acidHMDB
Methyl-beta-methylthiopropionic acidHMDB
Methyl-β-methylthiopropionateHMDB
Methyl-β-methylthiopropionic acidHMDB
Molecular FormulaC5H10O2S
Average Mass134.197
Monoisotopic Mass134.040150254
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