Showing metabocard for Ethyl methylthiopropanoate (MMDBc0047697)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:38:29 UTC
Update Date2025-01-16 07:12:12 UTC
Metabolite IDMMDBc0047697
Metabolite Identification
Common NameEthyl methylthiopropanoate
DescriptionEthyl 3-(methylthio)propanoate is found in alcoholic beverages. Ethyl 3-(methylthio)propanoate is isolated from pineapple (Ananas comosus), melon, passion fruit and other fruits. Also present in alcoholic beverages and Parmesan cheese. Ethyl 3-(methylthio)propanoate is a flavouring ingredient.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fca06dbe598>


  Mrv0541 05061311492D          

  9  8  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9  5  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fca06dbe598>

HMDB0040413
     RDKit          3D
Ethyl 3-(methylthio)propanoate
 21 20  0  0  0  0  0  0  0  0999 V2000
   -3.2316    1.0279    0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6586   -0.2047    1.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102   -0.4565    0.8839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7240   -0.6079   -0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4894   -0.5079   -1.3246 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6961   -0.8736   -0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3169    0.4331   -1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768    0.2283   -1.4264 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0225   -0.1667    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4680    1.7225    1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5750    1.5981   -0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2194    0.8478    0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2096   -1.0758    0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9114   -0.2871    2.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8083   -1.6376   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2562   -1.2498    0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1435    1.2002   -0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8183    0.7922   -1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5512    0.2924    0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0688    0.1834    0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0385   -1.2582    0.2269 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  2  0
  4  6  1  0
  6  7  1  0
  7  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
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  9 19  1  0
  9 20  1  0
  9 21  1  0
M  END
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3D SDF for #<Metabolite:0x00007fca06dbe598>


  Mrv0541 05061311492D          

  9  8  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9  5  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047697

> <DATABASE_NAME>
MIME

> <SMILES>
CCOC(=O)CCSC

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O2S/c1-3-8-6(7)4-5-9-2/h3-5H2,1-2H3

> <INCHI_KEY>
YSNWHRKJEKWJNY-UHFFFAOYSA-N

> <FORMULA>
C6H12O2S

> <MOLECULAR_WEIGHT>
148.223

> <EXACT_MASS>
148.055800318

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.38137288738547

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 3-(methylsulfanyl)propanoate

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
1.3374995926666668

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0412154028358716

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
39.242599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 3-(methylsulfanyl)propanoate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007fca06dbe598>

HMDB0040413
     RDKit          3D
Ethyl 3-(methylthio)propanoate
 21 20  0  0  0  0  0  0  0  0999 V2000
   -3.2316    1.0279    0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6586   -0.2047    1.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102   -0.4565    0.8839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7240   -0.6079   -0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4894   -0.5079   -1.3246 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6961   -0.8736   -0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3169    0.4331   -1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768    0.2283   -1.4264 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0225   -0.1667    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4680    1.7225    1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5750    1.5981   -0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2194    0.8478    0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2096   -1.0758    0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9114   -0.2871    2.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8083   -1.6376   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2562   -1.2498    0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1435    1.2002   -0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8183    0.7922   -1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5512    0.2924    0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0688    0.1834    0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0385   -1.2582    0.2269 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  2  0
  4  6  1  0
  6  7  1  0
  7  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
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  9 19  1  0
  9 20  1  0
  9 21  1  0
M  END
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PDB for #<Metabolite:0x00007fca06dbe598>

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       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.954   4.977   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       4.620   2.667   0.000  0.00  0.00           O+0
HETATM    9  S   UNK     0       9.955   2.667   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    9                                                            
CONECT    3    1    8                                                       
CONECT    4    5    6                                                       
CONECT    5    4    9                                                       
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    3    6                                                       
CONECT    9    2    5                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for #<Metabolite:0x00007fca06dbe598>

COMPND    HMDB0040413
HETATM    1  C1  UNL     1      -3.232   1.028   0.577  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.659  -0.205   1.137  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.310  -0.457   0.884  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.724  -0.608  -0.330  1.00  0.00           C  
HETATM    5  O2  UNL     1      -1.489  -0.508  -1.325  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.696  -0.874  -0.605  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.317   0.433  -1.055  1.00  0.00           C  
HETATM    8  S1  UNL     1       3.077   0.228  -1.426  1.00  0.00           S  
HETATM    9  C6  UNL     1       4.022  -0.167   0.071  1.00  0.00           C  
HETATM   10  H1  UNL     1      -3.468   1.722   1.412  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.575   1.598  -0.108  1.00  0.00           H  
HETATM   12  H3  UNL     1      -4.219   0.848   0.064  1.00  0.00           H  
HETATM   13  H4  UNL     1      -3.210  -1.076   0.663  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.911  -0.287   2.215  1.00  0.00           H  
HETATM   15  H6  UNL     1       0.808  -1.638  -1.407  1.00  0.00           H  
HETATM   16  H7  UNL     1       1.256  -1.250   0.270  1.00  0.00           H  
HETATM   17  H8  UNL     1       1.144   1.200  -0.277  1.00  0.00           H  
HETATM   18  H9  UNL     1       0.818   0.792  -1.979  1.00  0.00           H  
HETATM   19  H10 UNL     1       3.551   0.292   0.969  1.00  0.00           H  
HETATM   20  H11 UNL     1       5.069   0.183   0.022  1.00  0.00           H  
HETATM   21  H12 UNL     1       4.039  -1.258   0.227  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   15   16
CONECT    7    8   17   18
CONECT    8    9
CONECT    9   19   20   21
END
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SMILES for #<Metabolite:0x00007fca06dbe598>

CCOC(=O)CCSC
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INCHI for #<Metabolite:0x00007fca06dbe598>

InChI=1S/C6H12O2S/c1-3-8-6(7)4-5-9-2/h3-5H2,1-2H3
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Synonyms
ValueSource
3-(Methylthio)propanoic acid ethyl esterChEBI
Ethyl 3-(methylmercapto)propionateChEBI
Ethyl methyl mercaptopropionateChEBI
3-(Methylthio)propanoate ethyl esterGenerator
Ethyl 3-(methylmercapto)propionic acidGenerator
Ethyl methyl mercaptopropionic acidGenerator
Ethyl 3-(methylthio)propanoic acidGenerator
Ethyl 3-(methylthio)propionateChEBI
Ethyl 3-methylmercaptopropionateChEBI
Ethyl 3-(methylthio)propionic acidGenerator
Ethyl 3-methylmercaptopropionic acidGenerator
3-(methylthio)Propionic acid ethylesterHMDB
Ethyl 3-(methylsulfanyl)propanoateHMDB
Ethyl 3-methylthiopropanoateHMDB
Ethyl beta -methylthiopropionateHMDB
Ethyl beta-methylthiopropionateHMDB
Ethyl methylthiopropanoateHMDB
FEMA 3343HMDB
Propanoic acid, 3-(methylthio)-, ethyl esterHMDB
Propionic acid, 3-(methylthio)-, ethyl esterHMDB
Ethyl 3-(methylthio)propanoateChEBI
Ethyl 3-methylthiopropionic acidGenerator
Molecular FormulaC6H12O2S
Average Mass148.223
Monoisotopic Mass148.055800318
IUPAC Nameethyl 3-(methylsulfanyl)propanoate
Traditional Nameethyl 3-(methylsulfanyl)propanoate
CAS Registry NumberNot Available
SMILES
CCOC(=O)CCSC
InChI Identifier
InChI=1S/C6H12O2S/c1-3-8-6(7)4-5-9-2/h3-5H2,1-2H3
InChI KeyYSNWHRKJEKWJNY-UHFFFAOYSA-N