Showing metabocard for Ethyl (methylthio)acetate (MMDBc0047686)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:37:55 UTC
Update Date2024-04-30 20:28:48 UTC
Metabolite IDMMDBc0047686
Metabolite Identification
Common NameEthyl (methylthio)acetate
DescriptionEthyl 2-(methylthio)acetate is found in fruits. Ethyl 2-(methylthio)acetate is found in melon, durian and other fruits. Ethyl 2-(methylthio)acetate is a flavouring agent.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f468ea77070>


  Mrv0541 05061311432D          

  8  7  0  0  0  0            999 V2000
    1.7605    1.8414    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
    2.4750    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
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    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  5  2  0  0  0  0
  7  3  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:0x00007f468ea77070>

HMDB0040263
     RDKit          3D
Ethyl 2-(methylthio)acetate
 18 17  0  0  0  0  0  0  0  0999 V2000
    2.9123    0.4465    0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1733   -0.8038    0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8194   -0.7065    0.1412 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2185    0.0157   -0.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726    0.6852   -1.5772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009    0.1018   -1.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0971    1.2956   -0.1808 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6037    0.5381    0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0170    0.2623    0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5883    1.3482    0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223    0.7107    1.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2463   -1.4407    1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7730   -1.3709   -0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3615    0.4145   -2.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066   -0.9161   -1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4786    1.1389    0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7171   -0.4815    0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5777    0.5534    1.6116 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
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 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:0x00007f468ea77070>


  Mrv0541 05061311432D          

  8  7  0  0  0  0            999 V2000
    1.7605    1.8414    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
    2.4750    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
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    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  5  2  0  0  0  0
  7  3  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>
MMDBc0047686

> <DATABASE_NAME>
MIME

> <SMILES>
CCOC(=O)CSC

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

> <INCHI_KEY>
MDIAKIHKBBNYHF-UHFFFAOYSA-N

> <FORMULA>
C5H10O2S

> <MOLECULAR_WEIGHT>
134.197

> <EXACT_MASS>
134.040150254

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.295368310122786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 2-(methylsulfanyl)acetate

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
0.8929309276666668

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.155115691568886

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
34.6416

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2-(methylsulfanyl)acetate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f468ea77070>

HMDB0040263
     RDKit          3D
Ethyl 2-(methylthio)acetate
 18 17  0  0  0  0  0  0  0  0999 V2000
    2.9123    0.4465    0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1733   -0.8038    0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8194   -0.7065    0.1412 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2185    0.0157   -0.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726    0.6852   -1.5772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009    0.1018   -1.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0971    1.2956   -0.1808 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6037    0.5381    0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0170    0.2623    0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5883    1.3482    0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223    0.7107    1.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2463   -1.4407    1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7730   -1.3709   -0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3615    0.4145   -2.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066   -0.9161   -1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4786    1.1389    0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7171   -0.4815    0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5777    0.5534    1.6116 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
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 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:0x00007f468ea77070>

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       3.286   3.437   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       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.287   1.127   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       5.954   3.437   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0       9.955   2.667   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    8                                                            
CONECT    3    1    7                                                       
CONECT    4    5    8                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    3    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:0x00007f468ea77070>

COMPND    HMDB0040263
HETATM    1  C1  UNL     1       2.912   0.446   0.733  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.173  -0.804   0.433  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.819  -0.707   0.141  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.219   0.016  -0.862  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.073   0.685  -1.577  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.201   0.102  -1.189  1.00  0.00           C  
HETATM    7  S1  UNL     1      -2.097   1.296  -0.181  1.00  0.00           S  
HETATM    8  C5  UNL     1      -3.604   0.538   0.513  1.00  0.00           C  
HETATM    9  H1  UNL     1       4.017   0.262   0.521  1.00  0.00           H  
HETATM   10  H2  UNL     1       2.588   1.348   0.169  1.00  0.00           H  
HETATM   11  H3  UNL     1       2.922   0.711   1.815  1.00  0.00           H  
HETATM   12  H4  UNL     1       2.246  -1.441   1.371  1.00  0.00           H  
HETATM   13  H5  UNL     1       2.773  -1.371  -0.329  1.00  0.00           H  
HETATM   14  H6  UNL     1      -1.361   0.414  -2.248  1.00  0.00           H  
HETATM   15  H7  UNL     1      -1.707  -0.916  -1.127  1.00  0.00           H  
HETATM   16  H8  UNL     1      -4.479   1.139   0.134  1.00  0.00           H  
HETATM   17  H9  UNL     1      -3.717  -0.481   0.071  1.00  0.00           H  
HETATM   18  H10 UNL     1      -3.578   0.553   1.612  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   14   15
CONECT    7    8
CONECT    8   16   17   18
END
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SMILES for #<Metabolite:0x00007f468ea77070>

CCOC(=O)CSC
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INCHI for #<Metabolite:0x00007f468ea77070>

InChI=1S/C5H10O2S/c1-3-7-5(6)4-8-2/h3-4H2,1-2H3
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Synonyms
ValueSource
Ethyl 2-(methylthio)acetic acidGenerator
(methylthio)Acetic acid ethyl esterHMDB
Acetic acid, (methylthio)-, ethyl esterHMDB
Ethyl (methylsulfanyl)acetateHMDB
Ethyl (methylthio)acetateHMDB
Ethyl 2-(methylthio)-acetateHMDB
Ethyl alpha(methylthio)acetateHMDB
Ethyl alpha-(methylthio)acetateHMDB
FEMA 3835HMDB
Methylsulfanyl-acetic acid ethyl esterHMDB
Methylthioacetic acid ethyl esterHMDB
Ethyl 2-(methylsulfanyl)acetic acidGenerator
Ethyl 2-(methylsulphanyl)acetateGenerator
Ethyl 2-(methylsulphanyl)acetic acidGenerator
Molecular FormulaC5H10O2S
Average Mass134.197
Monoisotopic Mass134.040150254
IUPAC Nameethyl 2-(methylsulfanyl)acetate
Traditional Nameethyl 2-(methylsulfanyl)acetate
CAS Registry NumberNot Available
SMILES
CCOC(=O)CSC
InChI Identifier
InChI=1S/C5H10O2S/c1-3-7-5(6)4-8-2/h3-4H2,1-2H3
InChI KeyMDIAKIHKBBNYHF-UHFFFAOYSA-N