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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:42:09 UTC

Update Date

2021-09-26 23:06:27 UTC

HMDB ID

HMDB0253314

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester

Description

Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ethanethioic acid, s-(2-(((2r)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0253314
     RDKit          3D
Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)e...
 32 31  0  0  0  0  0  0  0  0999 V2000
   -5.1921   -0.3209    1.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7191   -0.6927    1.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3032   -1.6864    1.6767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9747    0.5471    0.9713 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7172    0.1891    0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1630   -0.2286   -1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7104    1.2488   -1.8781 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8240   -0.8526    0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8204   -1.7242    1.6477 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004   -0.7303   -0.1200 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653   -0.6410   -0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3482    0.3697   -0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5461    0.8496   -1.4233 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0763   -0.0477   -1.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7548   -0.3161   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5694   -0.4666   -2.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7921   -1.2811    1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3597    0.2247    2.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4505    0.4078    0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3808    1.4147    1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077    1.1797    0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0736   -0.9298   -0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3362   -0.6645   -1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3911    1.7630   -2.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0520   -1.5264    0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0993   -0.1567   -1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028   -1.5286   -1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7680   -0.2968    0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498    1.1205    0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7582   -1.3677    0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7592    0.1387   -0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2660    0.2420    0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 15 30  1  0
 15 31  1  0
 15 32  1  0
M  END


  Mrv1652309112113422D          

 16 15  0  0  0  0            999 V2000
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    1.6204    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253314

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NC(CS)C(=O)NCCSC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N2O3S2/c1-6(12)11-8(5-15)9(14)10-3-4-16-7(2)13/h8,15H,3-5H2,1-2H3,(H,10,14)(H,11,12)

> <INCHI_KEY>
PCFWUYJHCYCQKP-UHFFFAOYSA-N

> <FORMULA>
C9H16N2O3S2

> <MOLECULAR_WEIGHT>
264.36

> <EXACT_MASS>
264.060234731

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
26.9589283695388

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-(acetylsulfanyl)ethyl]-2-acetamido-3-sulfanylpropanamide

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
-1.0486118093333339

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.94227586425054

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.96077512234986

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9627080520859606

> <JCHEM_POLAR_SURFACE_AREA>
75.27000000000001

> <JCHEM_REFRACTIVITY>
66.32900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(acetylsulfanyl)ethyl]-2-acetamido-3-sulfanylpropanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253314
     RDKit          3D
Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)e...
 32 31  0  0  0  0  0  0  0  0999 V2000
   -5.1921   -0.3209    1.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7191   -0.6927    1.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3032   -1.6864    1.6767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9747    0.5471    0.9713 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7172    0.1891    0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1630   -0.2286   -1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7104    1.2488   -1.8781 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8240   -0.8526    0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8204   -1.7242    1.6477 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004   -0.7303   -0.1200 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653   -0.6410   -0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3482    0.3697   -0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5461    0.8496   -1.4233 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0763   -0.0477   -1.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7548   -0.3161   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5694   -0.4666   -2.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7921   -1.2811    1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3597    0.2247    2.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4505    0.4078    0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3808    1.4147    1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077    1.1797    0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0736   -0.9298   -0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3362   -0.6645   -1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3911    1.7630   -2.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0520   -1.5264    0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0993   -0.1567   -1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028   -1.5286   -1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7680   -0.2968    0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498    1.1205    0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7582   -1.3677    0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7592    0.1387   -0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2660    0.2420    0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 15 30  1  0
 15 31  1  0
 15 32  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.240   3.795   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      10.574   6.105   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.907   3.795   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0      13.241   3.025   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      13.241   7.645   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      14.575   5.335   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   13  S   UNK     0      18.576   6.105   0.000  0.00  0.00           S+0
HETATM   14  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      21.243   6.105   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      19.909   3.795   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0253314
HETATM    1  C1  UNL     1      -5.192  -0.321   1.697  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.719  -0.693   1.483  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.303  -1.686   1.677  1.00  0.00           O  
HETATM    4  N1  UNL     1      -2.975   0.547   0.971  1.00  0.00           N  
HETATM    5  C3  UNL     1      -1.717   0.189   0.477  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.163  -0.229  -1.048  1.00  0.00           C  
HETATM    7  S1  UNL     1      -2.710   1.249  -1.878  1.00  0.00           S  
HETATM    8  C5  UNL     1      -0.824  -0.853   0.794  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.820  -1.724   1.648  1.00  0.00           O  
HETATM   10  N2  UNL     1       0.300  -0.730  -0.120  1.00  0.00           N  
HETATM   11  C6  UNL     1       1.365  -0.641  -0.952  1.00  0.00           C  
HETATM   12  C7  UNL     1       2.348   0.370  -0.338  1.00  0.00           C  
HETATM   13  S2  UNL     1       3.546   0.850  -1.423  1.00  0.00           S  
HETATM   14  C8  UNL     1       5.076  -0.048  -1.332  1.00  0.00           C  
HETATM   15  C9  UNL     1       5.755  -0.316  -0.041  1.00  0.00           C  
HETATM   16  O3  UNL     1       5.569  -0.467  -2.360  1.00  0.00           O  
HETATM   17  H1  UNL     1      -5.792  -1.281   1.484  1.00  0.00           H  
HETATM   18  H2  UNL     1      -5.360   0.225   2.544  1.00  0.00           H  
HETATM   19  H3  UNL     1      -5.450   0.408   0.812  1.00  0.00           H  
HETATM   20  H4  UNL     1      -3.381   1.415   1.150  1.00  0.00           H  
HETATM   21  H5  UNL     1      -1.208   1.180   0.237  1.00  0.00           H  
HETATM   22  H6  UNL     1      -3.074  -0.930  -0.884  1.00  0.00           H  
HETATM   23  H7  UNL     1      -1.336  -0.664  -1.540  1.00  0.00           H  
HETATM   24  H8  UNL     1      -1.391   1.763  -2.388  1.00  0.00           H  
HETATM   25  H9  UNL     1       1.052  -1.526   0.748  1.00  0.00           H  
HETATM   26  H10 UNL     1       1.099  -0.157  -1.937  1.00  0.00           H  
HETATM   27  H11 UNL     1       2.003  -1.529  -1.129  1.00  0.00           H  
HETATM   28  H12 UNL     1       2.768  -0.297   0.503  1.00  0.00           H  
HETATM   29  H13 UNL     1       1.750   1.121   0.241  1.00  0.00           H  
HETATM   30  H14 UNL     1       5.758  -1.368   0.248  1.00  0.00           H  
HETATM   31  H15 UNL     1       6.759   0.139  -0.157  1.00  0.00           H  
HETATM   32  H16 UNL     1       5.266   0.242   0.813  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    3    4
CONECT    4    5   20
CONECT    5    6    8   21
CONECT    6    7   22   23
CONECT    7   24
CONECT    8    9    9   10
CONECT   10   11   25
CONECT   11   12   26   27
CONECT   12   13   28   29
CONECT   13   14
CONECT   14   15   16   16
CONECT   15   30   31   32
END

HMDB0253314
     RDKit          3D
Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)e...
 32 31  0  0  0  0  0  0  0  0999 V2000
   -5.1921   -0.3209    1.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7191   -0.6927    1.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3032   -1.6864    1.6767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9747    0.5471    0.9713 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7172    0.1891    0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1630   -0.2286   -1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7104    1.2488   -1.8781 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8240   -0.8526    0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8204   -1.7242    1.6477 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004   -0.7303   -0.1200 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653   -0.6410   -0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3482    0.3697   -0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5461    0.8496   -1.4233 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0763   -0.0477   -1.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7548   -0.3161   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5694   -0.4666   -2.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7921   -1.2811    1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3597    0.2247    2.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4505    0.4078    0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3808    1.4147    1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077    1.1797    0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0736   -0.9298   -0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3362   -0.6645   -1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3911    1.7630   -2.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0520   -1.5264    0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0993   -0.1567   -1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028   -1.5286   -1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7680   -0.2968    0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498    1.1205    0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7582   -1.3677    0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7592    0.1387   -0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2660    0.2420    0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 15 30  1  0
 15 31  1  0
 15 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ethanethioate, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester	Generator

Chemical Formula

C₉H₁₆N₂O₃S₂

Average Molecular Weight

264.36

Monoisotopic Molecular Weight

264.060234731

IUPAC Name

N-[2-(acetylsulfanyl)ethyl]-2-acetamido-3-sulfanylpropanamide

Traditional Name

N-[2-(acetylsulfanyl)ethyl]-2-acetamido-3-sulfanylpropanamide

CAS Registry Number

Not Available

SMILES

CC(=O)NC(CS)C(=O)NCCSC(C)=O

InChI Identifier

InChI=1S/C9H16N2O3S2/c1-6(12)11-8(5-15)9(14)10-3-4-16-7(2)13/h8,15H,3-5H2,1-2H3,(H,10,14)(H,11,12)

InChI Key

PCFWUYJHCYCQKP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Cysteine or derivatives
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Carbothioic s-ester
Thiocarboxylic acid ester
Alkylthiol
Thiocarboxylic acid or derivatives
Sulfenyl compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.47	ALOGPS
logP	-1	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	9.96	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	75.27 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	66.33 m³·mol⁻¹	ChemAxon
Polarizability	26.96 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	166.562	30932474
DeepCCS	[M-H]-	163.918	30932474
DeepCCS	[M-2H]-	199.594	30932474
DeepCCS	[M+Na]+	175.034	30932474
AllCCS	[M+H]+	156.2	32859911
AllCCS	[M+H-H2O]+	153.3	32859911
AllCCS	[M+NH4]+	159.0	32859911
AllCCS	[M+Na]+	159.8	32859911
AllCCS	[M-H]-	157.2	32859911
AllCCS	[M+Na-2H]-	158.3	32859911
AllCCS	[M+HCOO]-	159.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester	CC(=O)NC(CS)C(=O)NCCSC(C)=O	3618.3	Standard polar	33892256
Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester	CC(=O)NC(CS)C(=O)NCCSC(C)=O	2013.3	Standard non polar	33892256
Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester	CC(=O)NC(CS)C(=O)NCCSC(C)=O	2339.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester,1TMS,isomer #1	CC(=O)NC(CS[Si](C)(C)C)C(=O)NCCSC(C)=O	2317.1	Semi standard non polar	33892256
Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester,1TMS,isomer #1	CC(=O)NC(CS[Si](C)(C)C)C(=O)NCCSC(C)=O	2173.1	Standard non polar	33892256
Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester,1TMS,isomer #1	CC(=O)NC(CS[Si](C)(C)C)C(=O)NCCSC(C)=O	3701.6	Standard polar	33892256
Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester,1TMS,isomer #2	CC(=O)SCCNC(=O)C(CS)N(C(C)=O)[Si](C)(C)C	2198.3	Semi standard non polar	33892256
Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester,1TMS,isomer #2	CC(=O)SCCNC(=O)C(CS)N(C(C)=O)[Si](C)(C)C	2120.5	Standard non polar	33892256
Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester,1TMS,isomer #2	CC(=O)SCCNC(=O)C(CS)N(C(C)=O)[Si](C)(C)C	3185.2	Standard polar	33892256
Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester,1TMS,isomer #3	CC(=O)NC(CS)C(=O)N(CCSC(C)=O)[Si](C)(C)C	2288.0	Semi standard non polar	33892256
Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester,1TMS,isomer #3	CC(=O)NC(CS)C(=O)N(CCSC(C)=O)[Si](C)(C)C	2101.2	Standard non polar	33892256
Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester,1TMS,isomer #3	CC(=O)NC(CS)C(=O)N(CCSC(C)=O)[Si](C)(C)C	3263.0	Standard polar	33892256
Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester,2TMS,isomer #1	CC(=O)SCCNC(=O)C(CS[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C	2327.5	Semi standard non polar	33892256
Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester,2TMS,isomer #1	CC(=O)SCCNC(=O)C(CS[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C	2302.7	Standard non polar	33892256
Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester,2TMS,isomer #1	CC(=O)SCCNC(=O)C(CS[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C	3141.4	Standard polar	33892256
Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester,2TMS,isomer #2	CC(=O)NC(CS[Si](C)(C)C)C(=O)N(CCSC(C)=O)[Si](C)(C)C	2379.3	Semi standard non polar	33892256
Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester,2TMS,isomer #2	CC(=O)NC(CS[Si](C)(C)C)C(=O)N(CCSC(C)=O)[Si](C)(C)C	2347.5	Standard non polar	33892256
Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester,2TMS,isomer #2	CC(=O)NC(CS[Si](C)(C)C)C(=O)N(CCSC(C)=O)[Si](C)(C)C	3182.7	Standard polar	33892256
Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester,2TMS,isomer #3	CC(=O)SCCN(C(=O)C(CS)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	2221.3	Semi standard non polar	33892256
Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester,2TMS,isomer #3	CC(=O)SCCN(C(=O)C(CS)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	2269.7	Standard non polar	33892256
Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester,2TMS,isomer #3	CC(=O)SCCN(C(=O)C(CS)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	2956.1	Standard polar	33892256
Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester,3TMS,isomer #1	CC(=O)SCCN(C(=O)C(CS[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	2365.9	Semi standard non polar	33892256
Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester,3TMS,isomer #1	CC(=O)SCCN(C(=O)C(CS[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	2439.8	Standard non polar	33892256
Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester,3TMS,isomer #1	CC(=O)SCCN(C(=O)C(CS[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	2792.1	Standard polar	33892256
Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester,1TBDMS,isomer #1	CC(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)NCCSC(C)=O	2561.1	Semi standard non polar	33892256
Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester,1TBDMS,isomer #1	CC(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)NCCSC(C)=O	2412.6	Standard non polar	33892256
Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester,1TBDMS,isomer #1	CC(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)NCCSC(C)=O	3647.1	Standard polar	33892256
Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester,1TBDMS,isomer #2	CC(=O)SCCNC(=O)C(CS)N(C(C)=O)[Si](C)(C)C(C)(C)C	2469.1	Semi standard non polar	33892256
Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester,1TBDMS,isomer #2	CC(=O)SCCNC(=O)C(CS)N(C(C)=O)[Si](C)(C)C(C)(C)C	2343.5	Standard non polar	33892256
Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester,1TBDMS,isomer #2	CC(=O)SCCNC(=O)C(CS)N(C(C)=O)[Si](C)(C)C(C)(C)C	3224.5	Standard polar	33892256
Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester,1TBDMS,isomer #3	CC(=O)NC(CS)C(=O)N(CCSC(C)=O)[Si](C)(C)C(C)(C)C	2545.0	Semi standard non polar	33892256
Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester,1TBDMS,isomer #3	CC(=O)NC(CS)C(=O)N(CCSC(C)=O)[Si](C)(C)C(C)(C)C	2320.9	Standard non polar	33892256
Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester,1TBDMS,isomer #3	CC(=O)NC(CS)C(=O)N(CCSC(C)=O)[Si](C)(C)C(C)(C)C	3301.5	Standard polar	33892256
Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester,2TBDMS,isomer #1	CC(=O)SCCNC(=O)C(CS[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C	2837.1	Semi standard non polar	33892256
Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester,2TBDMS,isomer #1	CC(=O)SCCNC(=O)C(CS[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C	2737.1	Standard non polar	33892256
Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester,2TBDMS,isomer #1	CC(=O)SCCNC(=O)C(CS[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C	3165.4	Standard polar	33892256
Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester,2TBDMS,isomer #2	CC(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)N(CCSC(C)=O)[Si](C)(C)C(C)(C)C	2882.1	Semi standard non polar	33892256
Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester,2TBDMS,isomer #2	CC(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)N(CCSC(C)=O)[Si](C)(C)C(C)(C)C	2775.2	Standard non polar	33892256
Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester,2TBDMS,isomer #2	CC(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)N(CCSC(C)=O)[Si](C)(C)C(C)(C)C	3193.4	Standard polar	33892256
Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester,2TBDMS,isomer #3	CC(=O)SCCN(C(=O)C(CS)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2729.7	Semi standard non polar	33892256
Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester,2TBDMS,isomer #3	CC(=O)SCCN(C(=O)C(CS)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2675.7	Standard non polar	33892256
Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester,2TBDMS,isomer #3	CC(=O)SCCN(C(=O)C(CS)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3085.4	Standard polar	33892256
Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester,3TBDMS,isomer #1	CC(=O)SCCN(C(=O)C(CS[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3101.4	Semi standard non polar	33892256
Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester,3TBDMS,isomer #1	CC(=O)SCCN(C(=O)C(CS[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3026.1	Standard non polar	33892256
Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester,3TBDMS,isomer #1	CC(=O)SCCN(C(=O)C(CS[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3053.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-8910000000-b9b1b51e9119010d6bb8	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester 10V, Positive-QTOF	splash10-014i-0490000000-48eb95524996b905a3fd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester 20V, Positive-QTOF	splash10-00or-9500000000-9d1c16c416f8d45481ea	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester 40V, Positive-QTOF	splash10-0fb9-9600000000-88743af466935d602642	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester 10V, Negative-QTOF	splash10-01t9-0190000000-aabf6f8d4aff5e69c5bf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester 20V, Negative-QTOF	splash10-00bi-3960000000-6548a835cd7eb26ecb6f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester 40V, Negative-QTOF	splash10-00di-9100000000-e85166ecc199f1c334b7	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

11274199

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22253947

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester (HMDB0253314)

MOL for HMDB0253314 (Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester)

3D MOL for HMDB0253314 (Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester)

3D SDF for HMDB0253314 (Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester)

3D-SDF for HMDB0253314 (Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester)

PDB for HMDB0253314 (Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester)

3D PDB for HMDB0253314 (Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester)

SMILES for HMDB0253314 (Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester)

INCHI for HMDB0253314 (Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester)

Structure for HMDB0253314 (Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester)

3D Structure for HMDB0253314 (Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra