Showing metabocard for Ethyl methionate (MMDBc0033635)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:56:50 UTC
Update Date2022-08-31 22:37:17 UTC
Metabolite IDMMDBc0033635
Metabolite Identification
Common NameEthyl methionate
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x0000560be228f110>


  Mrv0541 02241223222D          

 11 10  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x0000560be228f110>

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3D SDF for #<Metabolite:0x0000560be228f110>

  Mrv0541 02241223222D          

 11 10  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033635

> <DATABASE_NAME>
MIME

> <SMILES>
CCOC(=O)C(N)CCSC

> <INCHI_IDENTIFIER>
InChI=1S/C7H15NO2S/c1-3-10-7(9)6(8)4-5-11-2/h6H,3-5,8H2,1-2H3

> <INCHI_KEY>
ARJXIGOIOGJAKR-UHFFFAOYSA-N

> <FORMULA>
C7H15NO2S

> <MOLECULAR_WEIGHT>
177.265

> <EXACT_MASS>
177.082349419

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.795785503934177

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-amino-4-(methylsulfanyl)butanoate

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
0.5754190743333332

> <ALOGPS_LOGS>
-1.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.373822281109644

> <JCHEM_POLAR_SURFACE_AREA>
52.32

> <JCHEM_REFRACTIVITY>
47.1037

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2-amino-4-(methylsulfanyl)butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x0000560be228f110>
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PDB for #<Metabolite:0x0000560be228f110>
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.264   4.771   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       9.597   2.461   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0      14.932   4.001   0.000  0.00  0.00           S+0
HETATM   10  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      10.931   6.311   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    6                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for #<Metabolite:0x0000560be228f110>
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SMILES for #<Metabolite:0x0000560be228f110>
CCOC(=O)C(N)CCSC
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INCHI for #<Metabolite:0x0000560be228f110>
InChI=1S/C7H15NO2S/c1-3-10-7(9)6(8)4-5-11-2/h6H,3-5,8H2,1-2H3
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Synonyms
ValueSource
Ethyl methionic acidGenerator
Molecular FormulaC7H15NO2S
Average Mass177.265
Monoisotopic Mass177.082349419
IUPAC Nameethyl 2-amino-4-(methylsulfanyl)butanoate
Traditional Nameethyl 2-amino-4-(methylsulfanyl)butanoate
CAS Registry NumberNot Available
SMILES
CCOC(=O)C(N)CCSC
InChI Identifier
InChI=1S/C7H15NO2S/c1-3-10-7(9)6(8)4-5-11-2/h6H,3-5,8H2,1-2H3
InChI KeyARJXIGOIOGJAKR-UHFFFAOYSA-N