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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:48:58 UTC

Update Date

2021-09-26 23:02:20 UTC

HMDB ID

HMDB0250713

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dimethyl cystine

Description

Dimethyl cystine belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. Based on a literature review a significant number of articles have been published on Dimethyl cystine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dimethyl cystine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dimethyl cystine 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

HMDB0250713
     RDKit          3D
Dimethyl cystine
 32 31  0  0  0  0  0  0  0  0999 V2000
    5.3304    2.1012    0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3941    1.3214   -0.0185 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0180    0.0676    0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5432   -0.3299    1.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0463   -0.7832   -0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6097   -0.0913   -1.4912 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798   -1.0672    0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6134   -2.0868   -0.1649 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3823   -1.1276   -1.7630 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8251   -0.2012   -1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268   -1.0676   -0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4391   -2.0129   -1.6151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9967   -0.1932   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1739   -0.3519   -0.5595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7424    0.8013    0.7710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7941    1.6364    1.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3693    1.8615    0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1121    2.0674    1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1359    3.1658    0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5742   -1.6830   -0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1167    0.7726   -1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0840   -0.6903   -2.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2140   -1.5872    1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3930   -0.1252    0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5325    0.5044   -0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1996    0.3707   -2.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5212   -1.6276    0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9874   -2.7374   -1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6747   -2.4450   -2.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6761    1.5530    0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4422    2.6835    1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1198    1.3017    2.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 16 30  1  0
 16 31  1  0
 16 32  1  0
M  END

  Mrv1652309112109492D          

 16 15  0  0  0  0            999 V2000
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 O   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 C   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
    7.0934    3.2704    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 S   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.0329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    4.0954    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
  5 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250713

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C(N)CSSCC(N)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C8H16N2O4S2/c1-13-7(11)5(9)3-15-16-4-6(10)8(12)14-2/h5-6H,3-4,9-10H2,1-2H3

> <INCHI_KEY>
NXPNPYNCKSWEHA-UHFFFAOYSA-N

> <FORMULA>
C8H16N2O4S2

> <MOLECULAR_WEIGHT>
268.35

> <EXACT_MASS>
268.055149351

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
27.18860840163211

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-amino-3-[(2-amino-3-methoxy-3-oxopropyl)disulfanyl]propanoate

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
-1.0810960486666668

> <ALOGPS_LOGS>
-1.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.243648533846934

> <JCHEM_POLAR_SURFACE_AREA>
104.64

> <JCHEM_REFRACTIVITY>
64.41000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-amino-3-[(2-amino-3-methoxy-3-oxopropyl)disulfanyl]propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250713
     RDKit          3D
Dimethyl cystine
 32 31  0  0  0  0  0  0  0  0999 V2000
    5.3304    2.1012    0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3941    1.3214   -0.0185 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0180    0.0676    0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5432   -0.3299    1.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0463   -0.7832   -0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6097   -0.0913   -1.4912 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798   -1.0672    0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6134   -2.0868   -0.1649 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3823   -1.1276   -1.7630 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8251   -0.2012   -1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268   -1.0676   -0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4391   -2.0129   -1.6151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9967   -0.1932   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1739   -0.3519   -0.5595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7424    0.8013    0.7710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7941    1.6364    1.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3693    1.8615    0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1121    2.0674    1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1359    3.1658    0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5742   -1.6830   -0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1167    0.7726   -1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0840   -0.6903   -2.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2140   -1.5872    1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3930   -0.1252    0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5325    0.5044   -0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1996    0.3707   -2.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5212   -1.6276    0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9874   -2.7374   -1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6747   -2.4450   -2.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6761    1.5530    0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4422    2.6835    1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1198    1.3017    2.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 16 30  1  0
 16 31  1  0
 16 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       6.573   5.335   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.906   6.105   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.240   3.795   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0      13.241   6.105   0.000  0.00  0.00           S+0
HETATM    8  S   UNK     0      14.575   5.335   0.000  0.00  0.00           S+0
HETATM    9  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      18.576   7.645   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      19.909   5.335   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      17.242   3.795   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      10.574   7.645   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   16                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13                                                            
CONECT   15   10                                                            
CONECT   16    5                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0250713
HETATM    1  C1  UNL     1       5.330   2.101   0.729  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.394   1.321  -0.018  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.018   0.068   0.429  1.00  0.00           C  
HETATM    4  O2  UNL     1       4.543  -0.330   1.511  1.00  0.00           O  
HETATM    5  C3  UNL     1       3.046  -0.783  -0.311  1.00  0.00           C  
HETATM    6  N1  UNL     1       2.610  -0.091  -1.491  1.00  0.00           N  
HETATM    7  C4  UNL     1       1.880  -1.067   0.586  1.00  0.00           C  
HETATM    8  S1  UNL     1       0.613  -2.087  -0.165  1.00  0.00           S  
HETATM    9  S2  UNL     1      -0.382  -1.128  -1.763  1.00  0.00           S  
HETATM   10  C5  UNL     1      -1.825  -0.201  -1.215  1.00  0.00           C  
HETATM   11  C6  UNL     1      -2.927  -1.068  -0.677  1.00  0.00           C  
HETATM   12  N2  UNL     1      -3.439  -2.013  -1.615  1.00  0.00           N  
HETATM   13  C7  UNL     1      -3.997  -0.193  -0.155  1.00  0.00           C  
HETATM   14  O3  UNL     1      -5.174  -0.352  -0.560  1.00  0.00           O  
HETATM   15  O4  UNL     1      -3.742   0.801   0.771  1.00  0.00           O  
HETATM   16  C8  UNL     1      -4.794   1.636   1.263  1.00  0.00           C  
HETATM   17  H1  UNL     1       6.369   1.862   0.476  1.00  0.00           H  
HETATM   18  H2  UNL     1       5.112   2.067   1.806  1.00  0.00           H  
HETATM   19  H3  UNL     1       5.136   3.166   0.407  1.00  0.00           H  
HETATM   20  H4  UNL     1       3.574  -1.683  -0.622  1.00  0.00           H  
HETATM   21  H5  UNL     1       2.117   0.773  -1.222  1.00  0.00           H  
HETATM   22  H6  UNL     1       2.084  -0.690  -2.129  1.00  0.00           H  
HETATM   23  H7  UNL     1       2.214  -1.587   1.531  1.00  0.00           H  
HETATM   24  H8  UNL     1       1.393  -0.125   0.944  1.00  0.00           H  
HETATM   25  H9  UNL     1      -1.533   0.504  -0.406  1.00  0.00           H  
HETATM   26  H10 UNL     1      -2.200   0.371  -2.108  1.00  0.00           H  
HETATM   27  H11 UNL     1      -2.521  -1.628   0.211  1.00  0.00           H  
HETATM   28  H12 UNL     1      -3.987  -2.737  -1.143  1.00  0.00           H  
HETATM   29  H13 UNL     1      -2.675  -2.445  -2.153  1.00  0.00           H  
HETATM   30  H14 UNL     1      -5.676   1.553   0.595  1.00  0.00           H  
HETATM   31  H15 UNL     1      -4.442   2.684   1.330  1.00  0.00           H  
HETATM   32  H16 UNL     1      -5.120   1.302   2.260  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    7   20
CONECT    6   21   22
CONECT    7    8   23   24
CONECT    8    9
CONECT    9   10
CONECT   10   11   25   26
CONECT   11   12   13   27
CONECT   12   28   29
CONECT   13   14   14   15
CONECT   15   16
CONECT   16   30   31   32
END

HMDB0250713
     RDKit          3D
Dimethyl cystine
 32 31  0  0  0  0  0  0  0  0999 V2000
    5.3304    2.1012    0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3941    1.3214   -0.0185 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0180    0.0676    0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5432   -0.3299    1.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0463   -0.7832   -0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6097   -0.0913   -1.4912 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798   -1.0672    0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6134   -2.0868   -0.1649 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3823   -1.1276   -1.7630 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8251   -0.2012   -1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268   -1.0676   -0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4391   -2.0129   -1.6151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9967   -0.1932   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1739   -0.3519   -0.5595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7424    0.8013    0.7710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7941    1.6364    1.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3693    1.8615    0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1121    2.0674    1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1359    3.1658    0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5742   -1.6830   -0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1167    0.7726   -1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0840   -0.6903   -2.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2140   -1.5872    1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3930   -0.1252    0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5325    0.5044   -0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1996    0.3707   -2.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5212   -1.6276    0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9874   -2.7374   -1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6747   -2.4450   -2.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6761    1.5530    0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4422    2.6835    1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1198    1.3017    2.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 16 30  1  0
 16 31  1  0
 16 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₈H₁₆N₂O₄S₂

Average Molecular Weight

268.35

Monoisotopic Molecular Weight

268.055149351

IUPAC Name

methyl 2-amino-3-[(2-amino-3-methoxy-3-oxopropyl)disulfanyl]propanoate

Traditional Name

methyl 2-amino-3-[(2-amino-3-methoxy-3-oxopropyl)disulfanyl]propanoate

CAS Registry Number

Not Available

SMILES

COC(=O)C(N)CSSCC(N)C(=O)OC

InChI Identifier

InChI=1S/C8H16N2O4S2/c1-13-7(11)5(9)3-15-16-4-6(10)8(12)14-2/h5-6H,3-4,9-10H2,1-2H3

InChI Key

NXPNPYNCKSWEHA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid esters

Alternative Parents

Substituents

Alpha-amino acid ester
Cysteine or derivatives
Dicarboxylic acid or derivatives
Methyl ester
Carboxylic acid ester
Organic disulfide
Dialkyldisulfide
Sulfenyl compound
Organic nitrogen compound
Hydrocarbon derivative
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Primary aliphatic amine
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Amine
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	-0.43	ALOGPS
logP	-1.1	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Basic)	7.24	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	104.64 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	64.41 m³·mol⁻¹	ChemAxon
Polarizability	27.19 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]+	147.352	30932474
DeepCCS	[M-H]-	144.176	30932474
DeepCCS	[M-2H]-	181.381	30932474
DeepCCS	[M+Na]+	156.921	30932474
AllCCS	[M+H]+	156.9	32859911
AllCCS	[M+H-H2O]+	154.0	32859911
AllCCS	[M+NH4]+	159.6	32859911
AllCCS	[M+Na]+	160.3	32859911
AllCCS	[M-H]-	156.5	32859911
AllCCS	[M+Na-2H]-	157.7	32859911
AllCCS	[M+HCOO]-	159.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dimethyl cystine	COC(=O)C(N)CSSCC(N)C(=O)OC	2940.6	Standard polar	33892256
Dimethyl cystine	COC(=O)C(N)CSSCC(N)C(=O)OC	1986.3	Standard non polar	33892256
Dimethyl cystine	COC(=O)C(N)CSSCC(N)C(=O)OC	2073.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dimethyl cystine,1TMS,isomer #1	COC(=O)C(N)CSSCC(N[Si](C)(C)C)C(=O)OC	2122.6	Semi standard non polar	33892256
Dimethyl cystine,1TMS,isomer #1	COC(=O)C(N)CSSCC(N[Si](C)(C)C)C(=O)OC	2162.1	Standard non polar	33892256
Dimethyl cystine,1TMS,isomer #1	COC(=O)C(N)CSSCC(N[Si](C)(C)C)C(=O)OC	4004.9	Standard polar	33892256
Dimethyl cystine,2TMS,isomer #1	COC(=O)C(CSSCC(N[Si](C)(C)C)C(=O)OC)N[Si](C)(C)C	2218.7	Semi standard non polar	33892256
Dimethyl cystine,2TMS,isomer #1	COC(=O)C(CSSCC(N[Si](C)(C)C)C(=O)OC)N[Si](C)(C)C	2207.5	Standard non polar	33892256
Dimethyl cystine,2TMS,isomer #1	COC(=O)C(CSSCC(N[Si](C)(C)C)C(=O)OC)N[Si](C)(C)C	3306.1	Standard polar	33892256
Dimethyl cystine,2TMS,isomer #2	COC(=O)C(N)CSSCC(C(=O)OC)N([Si](C)(C)C)[Si](C)(C)C	2276.6	Semi standard non polar	33892256
Dimethyl cystine,2TMS,isomer #2	COC(=O)C(N)CSSCC(C(=O)OC)N([Si](C)(C)C)[Si](C)(C)C	2306.4	Standard non polar	33892256
Dimethyl cystine,2TMS,isomer #2	COC(=O)C(N)CSSCC(C(=O)OC)N([Si](C)(C)C)[Si](C)(C)C	3754.9	Standard polar	33892256
Dimethyl cystine,3TMS,isomer #1	COC(=O)C(CSSCC(C(=O)OC)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	2361.3	Semi standard non polar	33892256
Dimethyl cystine,3TMS,isomer #1	COC(=O)C(CSSCC(C(=O)OC)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	2342.4	Standard non polar	33892256
Dimethyl cystine,3TMS,isomer #1	COC(=O)C(CSSCC(C(=O)OC)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	2996.3	Standard polar	33892256
Dimethyl cystine,4TMS,isomer #1	COC(=O)C(CSSCC(C(=O)OC)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2550.7	Semi standard non polar	33892256
Dimethyl cystine,4TMS,isomer #1	COC(=O)C(CSSCC(C(=O)OC)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2481.5	Standard non polar	33892256
Dimethyl cystine,4TMS,isomer #1	COC(=O)C(CSSCC(C(=O)OC)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2787.8	Standard polar	33892256
Dimethyl cystine,1TBDMS,isomer #1	COC(=O)C(N)CSSCC(N[Si](C)(C)C(C)(C)C)C(=O)OC	2325.3	Semi standard non polar	33892256
Dimethyl cystine,1TBDMS,isomer #1	COC(=O)C(N)CSSCC(N[Si](C)(C)C(C)(C)C)C(=O)OC	2388.3	Standard non polar	33892256
Dimethyl cystine,1TBDMS,isomer #1	COC(=O)C(N)CSSCC(N[Si](C)(C)C(C)(C)C)C(=O)OC	3937.9	Standard polar	33892256
Dimethyl cystine,2TBDMS,isomer #1	COC(=O)C(CSSCC(N[Si](C)(C)C(C)(C)C)C(=O)OC)N[Si](C)(C)C(C)(C)C	2634.1	Semi standard non polar	33892256
Dimethyl cystine,2TBDMS,isomer #1	COC(=O)C(CSSCC(N[Si](C)(C)C(C)(C)C)C(=O)OC)N[Si](C)(C)C(C)(C)C	2584.6	Standard non polar	33892256
Dimethyl cystine,2TBDMS,isomer #1	COC(=O)C(CSSCC(N[Si](C)(C)C(C)(C)C)C(=O)OC)N[Si](C)(C)C(C)(C)C	3271.8	Standard polar	33892256
Dimethyl cystine,2TBDMS,isomer #2	COC(=O)C(N)CSSCC(C(=O)OC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2688.6	Semi standard non polar	33892256
Dimethyl cystine,2TBDMS,isomer #2	COC(=O)C(N)CSSCC(C(=O)OC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2721.4	Standard non polar	33892256
Dimethyl cystine,2TBDMS,isomer #2	COC(=O)C(N)CSSCC(C(=O)OC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3623.0	Standard polar	33892256
Dimethyl cystine,3TBDMS,isomer #1	COC(=O)C(CSSCC(C(=O)OC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2996.9	Semi standard non polar	33892256
Dimethyl cystine,3TBDMS,isomer #1	COC(=O)C(CSSCC(C(=O)OC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2887.3	Standard non polar	33892256
Dimethyl cystine,3TBDMS,isomer #1	COC(=O)C(CSSCC(C(=O)OC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3160.6	Standard polar	33892256
Dimethyl cystine,4TBDMS,isomer #1	COC(=O)C(CSSCC(C(=O)OC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3368.9	Semi standard non polar	33892256
Dimethyl cystine,4TBDMS,isomer #1	COC(=O)C(CSSCC(C(=O)OC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3168.8	Standard non polar	33892256
Dimethyl cystine,4TBDMS,isomer #1	COC(=O)C(CSSCC(C(=O)OC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3084.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dimethyl cystine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4r-7690000000-fffe4e047b26914f0189	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dimethyl cystine 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 - Dimethyl cystine 10V, Negative-QTOF	splash10-0159-2920000000-4bab60e2c7e7d2166559	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl cystine 20V, Negative-QTOF	splash10-01q9-9700000000-afc0538d7849cba17218	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl cystine 40V, Negative-QTOF	splash10-03di-9000000000-97036dfbf5935a4dc242	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl cystine 10V, Positive-QTOF	splash10-014i-0390000000-f12df636416cefcd3255	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl cystine 20V, Positive-QTOF	splash10-00li-3900000000-d322220d4fed8bb84899	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl cystine 40V, Positive-QTOF	splash10-00di-9200000000-1f7f05b5b37cb9811540	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

13424

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14043

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 Dimethyl cystine (HMDB0250713)

MOL for HMDB0250713 (Dimethyl cystine)

3D MOL for HMDB0250713 (Dimethyl cystine)

3D SDF for HMDB0250713 (Dimethyl cystine)

3D-SDF for HMDB0250713 (Dimethyl cystine)

PDB for HMDB0250713 (Dimethyl cystine)

3D PDB for HMDB0250713 (Dimethyl cystine)

SMILES for HMDB0250713 (Dimethyl cystine)

INCHI for HMDB0250713 (Dimethyl cystine)

Structure for HMDB0250713 (Dimethyl cystine)

3D Structure for HMDB0250713 (Dimethyl cystine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra