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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:04:02 UTC

Update Date

2021-09-26 23:17:02 UTC

HMDB ID

HMDB0259477

Secondary Accession Numbers

None

Metabolite Identification

Common Name

S-(N,N-Diethyldithiocarbamoyl)-N-acetyl-L-cysteine

Description

S-(N,N-Diethyldithiocarbamoyl)-N-acetyl-L-cysteine belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on S-(N,N-Diethyldithiocarbamoyl)-N-acetyl-L-cysteine. This compound has been identified in human blood as reported by (PMID: 31557052 ). S-(n,n-diethyldithiocarbamoyl)-n-acetyl-l-cysteine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically S-(N,N-Diethyldithiocarbamoyl)-N-acetyl-L-cysteine 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

HMDB0259477
     RDKit          3D
S-(N,N-Diethyldithiocarbamoyl)-N-acetyl-L-cysteine
 36 35  0  0  0  0  0  0  0  0999 V2000
   -4.5299   -1.6266   -0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4017   -0.1247   -0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1752    0.0569    0.1783 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1261    1.1269    1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2313    0.9405    2.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0029   -0.5263   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9210   -1.0583   -1.8584 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4489   -0.5693    0.5795 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784   -1.3660   -0.6951 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9805   -0.0190   -1.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4773   -0.0033   -1.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8043    0.0998    0.1854 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1224    0.2129    1.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2126   -0.7104    2.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    0.9708    2.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0711    1.0035   -2.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8794    1.8089   -1.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6221    0.9509   -3.3536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0484   -2.0490    0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1700   -1.9231   -1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5458   -2.1165   -0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3889    0.3523   -1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2718    0.2990   -0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1266    0.9758    1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1529    2.1521    0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4733   -0.0857    2.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8711    1.4706    3.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0761    1.5578    1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9573   -0.2216   -2.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5127    0.9268   -1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7823   -1.0554   -1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659    1.2106    0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5919   -1.3678    1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9626   -0.0301    2.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6769   -1.2865    2.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    0.0235   -3.8887 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  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 11 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  5 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 14 33  1  0
 14 34  1  0
 14 35  1  0
 18 36  1  0
M  END

  Mrv1652309122100042D          

 18 17  0  0  0  0            999 V2000
    3.7610    0.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5537    0.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1482    0.6281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5445    2.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9408    0.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1390   -0.4016    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5353    0.9713    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3279    0.7425    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9224    1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7150    1.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9132    0.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7058    0.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3187   -0.2872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3095    1.6578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1021    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6966    2.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3003    0.6281    0.0000 C   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  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259477

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(CC)C(=S)SSCC(NC(C)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18N2O3S3/c1-4-12(5-2)10(16)18-17-6-8(9(14)15)11-7(3)13/h8H,4-6H2,1-3H3,(H,11,13)(H,14,15)

> <INCHI_KEY>
DNPJGGSXWGXWRH-UHFFFAOYSA-N

> <FORMULA>
C10H18N2O3S3

> <MOLECULAR_WEIGHT>
310.45

> <EXACT_MASS>
310.04795597

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
31.011956010459233

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(diethylcarbamothioyl)disulfanyl]-2-acetamidopropanoic acid

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
1.2122839836666666

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.947757903422339

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.019851408992102

> <JCHEM_PKA_STRONGEST_BASIC>
-1.997206833457728

> <JCHEM_POLAR_SURFACE_AREA>
69.64000000000001

> <JCHEM_REFRACTIVITY>
80.9973

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(diethylcarbamothioyl)disulfanyl]-2-acetamidopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259477
     RDKit          3D
S-(N,N-Diethyldithiocarbamoyl)-N-acetyl-L-cysteine
 36 35  0  0  0  0  0  0  0  0999 V2000
   -4.5299   -1.6266   -0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4017   -0.1247   -0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1752    0.0569    0.1783 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1261    1.1269    1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2313    0.9405    2.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0029   -0.5263   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9210   -1.0583   -1.8584 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4489   -0.5693    0.5795 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784   -1.3660   -0.6951 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9805   -0.0190   -1.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4773   -0.0033   -1.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8043    0.0998    0.1854 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1224    0.2129    1.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2126   -0.7104    2.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    0.9708    2.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0711    1.0035   -2.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8794    1.8089   -1.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6221    0.9509   -3.3536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0484   -2.0490    0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1700   -1.9231   -1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5458   -2.1165   -0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3889    0.3523   -1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2718    0.2990   -0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1266    0.9758    1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1529    2.1521    0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4733   -0.0857    2.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8711    1.4706    3.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0761    1.5578    1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9573   -0.2216   -2.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5127    0.9268   -1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7823   -1.0554   -1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659    1.2106    0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5919   -1.3678    1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9626   -0.0301    2.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6769   -1.2865    2.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    0.0235   -3.8887 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  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 11 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  5 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 14 33  1  0
 14 34  1  0
 14 35  1  0
 18 36  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       7.021   0.532   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.500   0.105   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       9.610   1.172   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       9.240   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.350   3.735   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.089   0.745   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0      11.459  -0.750   0.000  0.00  0.00           S+0
HETATM    8  S   UNK     0      12.199   1.813   0.000  0.00  0.00           S+0
HETATM    9  S   UNK     0      13.679   1.386   0.000  0.00  0.00           S+0
HETATM   10  C   UNK     0      14.788   2.454   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.268   2.027   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.638   0.532   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      18.118   0.105   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      15.528  -0.536   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      17.378   3.094   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      18.857   2.667   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      19.967   3.735   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      19.227   1.172   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   11   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0259477
HETATM    1  C1  UNL     1      -4.530  -1.627  -0.776  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.402  -0.125  -0.611  1.00  0.00           C  
HETATM    3  N1  UNL     1      -3.175   0.057   0.178  1.00  0.00           N  
HETATM    4  C3  UNL     1      -3.126   1.127   1.171  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.231   0.940   2.231  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.003  -0.526  -0.284  1.00  0.00           C  
HETATM    7  S1  UNL     1      -1.921  -1.058  -1.858  1.00  0.00           S  
HETATM    8  S2  UNL     1      -0.449  -0.569   0.579  1.00  0.00           S  
HETATM    9  S3  UNL     1       1.078  -1.366  -0.695  1.00  0.00           S  
HETATM   10  C6  UNL     1       1.980  -0.019  -1.499  1.00  0.00           C  
HETATM   11  C7  UNL     1       3.477  -0.003  -1.129  1.00  0.00           C  
HETATM   12  N2  UNL     1       3.804   0.100   0.185  1.00  0.00           N  
HETATM   13  C8  UNL     1       4.122   0.213   1.502  1.00  0.00           C  
HETATM   14  C9  UNL     1       5.213  -0.710   2.086  1.00  0.00           C  
HETATM   15  O1  UNL     1       3.672   0.971   2.372  1.00  0.00           O  
HETATM   16  C10 UNL     1       4.071   1.004  -2.052  1.00  0.00           C  
HETATM   17  O2  UNL     1       4.879   1.809  -1.649  1.00  0.00           O  
HETATM   18  O3  UNL     1       3.622   0.951  -3.354  1.00  0.00           O  
HETATM   19  H1  UNL     1      -5.048  -2.049   0.161  1.00  0.00           H  
HETATM   20  H2  UNL     1      -5.170  -1.923  -1.629  1.00  0.00           H  
HETATM   21  H3  UNL     1      -3.546  -2.116  -0.737  1.00  0.00           H  
HETATM   22  H4  UNL     1      -4.389   0.352  -1.578  1.00  0.00           H  
HETATM   23  H5  UNL     1      -5.272   0.299  -0.038  1.00  0.00           H  
HETATM   24  H6  UNL     1      -2.127   0.976   1.661  1.00  0.00           H  
HETATM   25  H7  UNL     1      -3.153   2.152   0.755  1.00  0.00           H  
HETATM   26  H8  UNL     1      -4.473  -0.086   2.424  1.00  0.00           H  
HETATM   27  H9  UNL     1      -3.871   1.471   3.106  1.00  0.00           H  
HETATM   28  H10 UNL     1      -5.076   1.558   1.771  1.00  0.00           H  
HETATM   29  H11 UNL     1       1.957  -0.222  -2.567  1.00  0.00           H  
HETATM   30  H12 UNL     1       1.513   0.927  -1.216  1.00  0.00           H  
HETATM   31  H13 UNL     1       3.782  -1.055  -1.595  1.00  0.00           H  
HETATM   32  H14 UNL     1       2.966   1.211   0.278  1.00  0.00           H  
HETATM   33  H15 UNL     1       5.592  -1.368   1.272  1.00  0.00           H  
HETATM   34  H16 UNL     1       5.963  -0.030   2.503  1.00  0.00           H  
HETATM   35  H17 UNL     1       4.677  -1.286   2.919  1.00  0.00           H  
HETATM   36  H18 UNL     1       3.592   0.023  -3.889  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   22   23
CONECT    3    4    6
CONECT    4    5   24   25
CONECT    5   26   27   28
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10
CONECT   10   11   29   30
CONECT   11   12   16   31
CONECT   12   13   32
CONECT   13   14   15   15
CONECT   14   33   34   35
CONECT   16   17   17   18
CONECT   18   36
END

HMDB0259477
     RDKit          3D
S-(N,N-Diethyldithiocarbamoyl)-N-acetyl-L-cysteine
 36 35  0  0  0  0  0  0  0  0999 V2000
   -4.5299   -1.6266   -0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4017   -0.1247   -0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1752    0.0569    0.1783 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1261    1.1269    1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2313    0.9405    2.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0029   -0.5263   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9210   -1.0583   -1.8584 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4489   -0.5693    0.5795 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784   -1.3660   -0.6951 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9805   -0.0190   -1.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4773   -0.0033   -1.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8043    0.0998    0.1854 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1224    0.2129    1.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2126   -0.7104    2.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    0.9708    2.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0711    1.0035   -2.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8794    1.8089   -1.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6221    0.9509   -3.3536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0484   -2.0490    0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1700   -1.9231   -1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5458   -2.1165   -0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3889    0.3523   -1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2718    0.2990   -0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1266    0.9758    1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1529    2.1521    0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4733   -0.0857    2.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8711    1.4706    3.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0761    1.5578    1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9573   -0.2216   -2.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5127    0.9268   -1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7823   -1.0554   -1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659    1.2106    0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5919   -1.3678    1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9626   -0.0301    2.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6769   -1.2865    2.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    0.0235   -3.8887 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  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 11 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  5 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 14 33  1  0
 14 34  1  0
 14 35  1  0
 18 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-[(Diethylcarbamothioyl)disulfanyl]-2-[(1-hydroxyethylidene)amino]propanoate	HMDB
3-[(Diethylcarbamothioyl)disulphanyl]-2-[(1-hydroxyethylidene)amino]propanoate	HMDB
3-[(Diethylcarbamothioyl)disulphanyl]-2-[(1-hydroxyethylidene)amino]propanoic acid	HMDB

Chemical Formula

C₁₀H₁₈N₂O₃S₃

Average Molecular Weight

310.45

Monoisotopic Molecular Weight

310.04795597

IUPAC Name

3-[(diethylcarbamothioyl)disulfanyl]-2-acetamidopropanoic acid

Traditional Name

3-[(diethylcarbamothioyl)disulfanyl]-2-acetamidopropanoic acid

CAS Registry Number

Not Available

SMILES

CCN(CC)C(=S)SSCC(NC(C)=O)C(O)=O

InChI Identifier

InChI=1S/C10H18N2O3S3/c1-4-12(5-2)10(16)18-17-6-8(9(14)15)11-7(3)13/h8H,4-6H2,1-3H3,(H,11,13)(H,14,15)

InChI Key

DNPJGGSXWGXWRH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid 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

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Cysteine or derivatives
Acetamide
Secondary carboxylic acid amide
Organic disulfide
Carboxamide group
Sulfenyl compound
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
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)

Source

Exogenous

Exogenous (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	1.79	ALOGPS
logP	1.21	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	4.02	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	69.64 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	81 m³·mol⁻¹	ChemAxon
Polarizability	31.01 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	160.453	30932474
DeepCCS	[M-H]-	157.863	30932474
DeepCCS	[M-2H]-	193.268	30932474
DeepCCS	[M+Na]+	169.123	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
S-(N,N-Diethyldithiocarbamoyl)-N-acetyl-L-cysteine	CCN(CC)C(=S)SSCC(NC(C)=O)C(O)=O	3981.5	Standard polar	33892256
S-(N,N-Diethyldithiocarbamoyl)-N-acetyl-L-cysteine	CCN(CC)C(=S)SSCC(NC(C)=O)C(O)=O	2246.9	Standard non polar	33892256
S-(N,N-Diethyldithiocarbamoyl)-N-acetyl-L-cysteine	CCN(CC)C(=S)SSCC(NC(C)=O)C(O)=O	2681.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
S-(N,N-Diethyldithiocarbamoyl)-N-acetyl-L-cysteine,2TMS,isomer #1	CCN(CC)C(=S)SSCC(C(=O)O[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C	2531.9	Semi standard non polar	33892256
S-(N,N-Diethyldithiocarbamoyl)-N-acetyl-L-cysteine,2TMS,isomer #1	CCN(CC)C(=S)SSCC(C(=O)O[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C	2381.5	Standard non polar	33892256
S-(N,N-Diethyldithiocarbamoyl)-N-acetyl-L-cysteine,2TMS,isomer #1	CCN(CC)C(=S)SSCC(C(=O)O[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C	3259.2	Standard polar	33892256
S-(N,N-Diethyldithiocarbamoyl)-N-acetyl-L-cysteine,2TBDMS,isomer #1	CCN(CC)C(=S)SSCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C	2958.5	Semi standard non polar	33892256
S-(N,N-Diethyldithiocarbamoyl)-N-acetyl-L-cysteine,2TBDMS,isomer #1	CCN(CC)C(=S)SSCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C	2816.4	Standard non polar	33892256
S-(N,N-Diethyldithiocarbamoyl)-N-acetyl-L-cysteine,2TBDMS,isomer #1	CCN(CC)C(=S)SSCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C	3360.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - S-(N,N-Diethyldithiocarbamoyl)-N-acetyl-L-cysteine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kf-9530000000-352aa659b468c6815fd1	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(N,N-Diethyldithiocarbamoyl)-N-acetyl-L-cysteine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(N,N-Diethyldithiocarbamoyl)-N-acetyl-L-cysteine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(N,N-Diethyldithiocarbamoyl)-N-acetyl-L-cysteine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(N,N-Diethyldithiocarbamoyl)-N-acetyl-L-cysteine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(N,N-Diethyldithiocarbamoyl)-N-acetyl-L-cysteine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	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

64884430

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14540257

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 S-(N,N-Diethyldithiocarbamoyl)-N-acetyl-L-cysteine (HMDB0259477)

MOL for HMDB0259477 (S-(N,N-Diethyldithiocarbamoyl)-N-acetyl-L-cysteine)

3D MOL for HMDB0259477 (S-(N,N-Diethyldithiocarbamoyl)-N-acetyl-L-cysteine)

3D SDF for HMDB0259477 (S-(N,N-Diethyldithiocarbamoyl)-N-acetyl-L-cysteine)

3D-SDF for HMDB0259477 (S-(N,N-Diethyldithiocarbamoyl)-N-acetyl-L-cysteine)

PDB for HMDB0259477 (S-(N,N-Diethyldithiocarbamoyl)-N-acetyl-L-cysteine)

3D PDB for HMDB0259477 (S-(N,N-Diethyldithiocarbamoyl)-N-acetyl-L-cysteine)

SMILES for HMDB0259477 (S-(N,N-Diethyldithiocarbamoyl)-N-acetyl-L-cysteine)

INCHI for HMDB0259477 (S-(N,N-Diethyldithiocarbamoyl)-N-acetyl-L-cysteine)

Structure for HMDB0259477 (S-(N,N-Diethyldithiocarbamoyl)-N-acetyl-L-cysteine)

3D Structure for HMDB0259477 (S-(N,N-Diethyldithiocarbamoyl)-N-acetyl-L-cysteine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra