Showing metabocard for S-ethyl-L-cysteine (MMDBc0054660)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:23:05 UTC
Update Date2022-08-12 20:09:02 UTC
Metabolite IDMMDBc0054660
Metabolite Identification
Common NameS-ethyl-L-cysteine
Description(2R)-2-amino-3-(ethylsulfanyl)propanoic acid belongs to the class of organic compounds known as l-cysteine-s-conjugates. L-cysteine-S-conjugates are compounds containing L-cysteine where the thio-group is conjugated (2R)-2-amino-3-(ethylsulfanyl)propanoic acid is a very strong basic compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb7088f678>


  Mrv0541 05041403192D          

 10  9  0  0  1  0            999 V2000
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  4  6  1  1  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  4 10  1  1  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fdb7088f678>

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3D SDF for #<Metabolite:0x00007fdb7088f678>

  Mrv0541 05041403192D          

 10  9  0  0  1  0            999 V2000
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  4  6  1  1  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  4 10  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054660

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](N)(CSCC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO2S/c1-2-9-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1

> <INCHI_KEY>
ULXKXLZEOGLCRJ-BYPYZUCNSA-N

> <FORMULA>
C5H11NO2S

> <MOLECULAR_WEIGHT>
149.211

> <EXACT_MASS>
149.051049291

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.587398284640068

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-(ethylsulfanyl)propanoic acid

> <ALOGPS_LOGP>
-1.80

> <JCHEM_LOGP>
-2.151392545843809

> <ALOGPS_LOGS>
-0.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.538969068089445

> <JCHEM_PKA_STRONGEST_BASIC>
9.142569997440209

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
37.6724

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-3-(ethylsulfanyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb7088f678>
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PDB for #<Metabolite:0x00007fdb7088f678>
HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    9  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM   10  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    9                                                       
CONECT    3    4    9                                                       
CONECT    4    3    5    6   10                                             
CONECT    5    4    7    8                                                  
CONECT    6    4                                                            
CONECT    7    5                                                            
CONECT    8    5                                                            
CONECT    9    2    3                                                       
CONECT   10    4                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for #<Metabolite:0x00007fdb7088f678>
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SMILES for #<Metabolite:0x00007fdb7088f678>
[H][C@](N)(CSCC)C(O)=O
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INCHI for #<Metabolite:0x00007fdb7088f678>
InChI=1S/C5H11NO2S/c1-2-9-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
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Synonyms
ValueSource
(2R)-2-Amino-3-(ethylsulfanyl)propanoateGenerator
(2R)-2-Amino-3-(ethylsulphanyl)propanoateGenerator
(2R)-2-Amino-3-(ethylsulphanyl)propanoic acidGenerator
3-(ethylthio)AlanineMeSH
S-EthylcysteineMeSH
S-Ethylcysteine, (L)-isomerMeSH
Molecular FormulaC5H11NO2S
Average Mass149.211
Monoisotopic Mass149.051049291
IUPAC Name(2R)-2-amino-3-(ethylsulfanyl)propanoic acid
Traditional Name(2R)-2-amino-3-(ethylsulfanyl)propanoic acid
CAS Registry NumberNot Available
SMILES
[H][C@](N)(CSCC)C(O)=O
InChI Identifier
InChI=1S/C5H11NO2S/c1-2-9-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
InChI KeyULXKXLZEOGLCRJ-BYPYZUCNSA-N