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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:27 UTC

Update Date

2021-09-14 15:46:10 UTC

HMDB ID

HMDB0028781

Secondary Accession Numbers

HMDB28781

Metabolite Identification

Common Name

Cysteinyl-Methionine

Description

Cysteinyl-Methionine is a dipeptide composed of cysteine and methionine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an 'Expected' metabolite.

Structure

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

HMDB0028781
     RDKit          3D
Cysteinyl-Methionine
 31 30  0  0  0  0  0  0  0  0999 V2000
    3.6913    1.0503    2.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2391    0.5621    0.5831 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0911   -0.7510    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7495   -0.1045   -0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518   -1.0236   -0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5826   -0.2817   -0.7412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -0.5592    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687   -1.5068    0.9098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9860    0.1810   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9615   -0.3399    0.8818 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8351    1.6513    0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4342    2.4965    0.1062 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9554   -1.7815   -1.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960   -1.7234   -2.8780 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -2.6045   -2.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8740    2.1429    2.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3010    0.5269    3.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6223    0.8729    2.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0555   -1.5415    0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4752   -1.1830   -0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306    0.3729    0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7967    0.7483   -0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4738   -1.7983    0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6118    0.4745   -1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4383    0.1227   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9283   -0.0763    0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6674   -0.2040    1.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262    2.1771   -0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5239    1.7435    1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2547    3.8907    0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798   -3.5344   -1.6077 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
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  5 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 15 31  1  0
M  END


  Mrv1652304062013332D          

 15 14  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    0.9059    0.0000 O   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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028781

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCCC(NC(=O)C(N)CS)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16N2O3S2/c1-15-3-2-6(8(12)13)10-7(11)5(9)4-14/h5-6,14H,2-4,9H2,1H3,(H,10,11)(H,12,13)

> <INCHI_KEY>
OOULJWDSSVOMHX-UHFFFAOYSA-N

> <FORMULA>
C8H16N2O3S2

> <MOLECULAR_WEIGHT>
252.354

> <EXACT_MASS>
252.060233768

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
25.7990616225858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-amino-3-sulfanylpropanamido)-4-(methylsulfanyl)butanoic acid

> <ALOGPS_LOGP>
-1.35

> <JCHEM_LOGP>
-2.679523325471165

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.981210887520373

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7546149632271097

> <JCHEM_PKA_STRONGEST_BASIC>
8.074979329710631

> <JCHEM_POLAR_SURFACE_AREA>
92.42000000000002

> <JCHEM_REFRACTIVITY>
62.60970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-amino-3-sulfanylpropanamido)-4-(methylsulfanyl)butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028781
     RDKit          3D
Cysteinyl-Methionine
 31 30  0  0  0  0  0  0  0  0999 V2000
    3.6913    1.0503    2.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2391    0.5621    0.5831 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0911   -0.7510    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7495   -0.1045   -0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518   -1.0236   -0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5826   -0.2817   -0.7412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -0.5592    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687   -1.5068    0.9098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9860    0.1810   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9615   -0.3399    0.8818 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8351    1.6513    0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4342    2.4965    0.1062 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9554   -1.7815   -1.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960   -1.7234   -2.8780 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -2.6045   -2.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8740    2.1429    2.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3010    0.5269    3.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6223    0.8729    2.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0555   -1.5415    0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4752   -1.1830   -0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306    0.3729    0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7967    0.7483   -0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4738   -1.7983    0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6118    0.4745   -1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4383    0.1227   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9283   -0.0763    0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6674   -0.2040    1.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262    2.1771   -0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5239    1.7435    1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2547    3.8907    0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798   -3.5344   -1.6077 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
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  5 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 15 31  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0       4.263   4.001   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       5.596   4.771   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      10.931   4.771   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      12.265   2.461   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0      16.266   4.771   0.000  0.00  0.00           S+0
HETATM   12  N   UNK     0      13.598   6.311   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       9.597   2.461   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      10.931   1.691   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       8.264   1.691   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9                                                            
CONECT   13    5   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0028781
HETATM    1  C1  UNL     1       3.691   1.050   2.225  1.00  0.00           C  
HETATM    2  S1  UNL     1       4.239   0.562   0.583  1.00  0.00           S  
HETATM    3  C2  UNL     1       3.091  -0.751   0.004  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.750  -0.104  -0.165  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.652  -1.024  -0.622  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.583  -0.282  -0.741  1.00  0.00           N  
HETATM    7  C5  UNL     1      -1.718  -0.559   0.047  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.669  -1.507   0.910  1.00  0.00           O  
HETATM    9  C6  UNL     1      -2.986   0.181  -0.054  1.00  0.00           C  
HETATM   10  N2  UNL     1      -3.961  -0.340   0.882  1.00  0.00           N  
HETATM   11  C7  UNL     1      -2.835   1.651   0.250  1.00  0.00           C  
HETATM   12  S2  UNL     1      -4.434   2.496   0.106  1.00  0.00           S  
HETATM   13  C8  UNL     1       0.955  -1.781  -1.848  1.00  0.00           C  
HETATM   14  O2  UNL     1       0.196  -1.723  -2.878  1.00  0.00           O  
HETATM   15  O3  UNL     1       2.054  -2.604  -2.003  1.00  0.00           O  
HETATM   16  H1  UNL     1       3.874   2.143   2.378  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.301   0.527   3.013  1.00  0.00           H  
HETATM   18  H3  UNL     1       2.622   0.873   2.402  1.00  0.00           H  
HETATM   19  H4  UNL     1       3.055  -1.542   0.767  1.00  0.00           H  
HETATM   20  H5  UNL     1       3.475  -1.183  -0.946  1.00  0.00           H  
HETATM   21  H6  UNL     1       1.431   0.373   0.791  1.00  0.00           H  
HETATM   22  H7  UNL     1       1.797   0.748  -0.905  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.474  -1.798   0.184  1.00  0.00           H  
HETATM   24  H9  UNL     1      -0.612   0.474  -1.435  1.00  0.00           H  
HETATM   25  H10 UNL     1      -3.438   0.123  -1.086  1.00  0.00           H  
HETATM   26  H11 UNL     1      -4.928  -0.076   0.673  1.00  0.00           H  
HETATM   27  H12 UNL     1      -3.667  -0.204   1.859  1.00  0.00           H  
HETATM   28  H13 UNL     1      -2.126   2.177  -0.384  1.00  0.00           H  
HETATM   29  H14 UNL     1      -2.524   1.744   1.331  1.00  0.00           H  
HETATM   30  H15 UNL     1      -4.255   3.891   0.155  1.00  0.00           H  
HETATM   31  H16 UNL     1       2.080  -3.534  -1.608  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   13   23
CONECT    6    7   24
CONECT    7    8    8    9
CONECT    9   10   11   25
CONECT   10   26   27
CONECT   11   12   28   29
CONECT   12   30
CONECT   13   14   14   15
CONECT   15   31
END

HMDB0028781
     RDKit          3D
Cysteinyl-Methionine
 31 30  0  0  0  0  0  0  0  0999 V2000
    3.6913    1.0503    2.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2391    0.5621    0.5831 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0911   -0.7510    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7495   -0.1045   -0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518   -1.0236   -0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5826   -0.2817   -0.7412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -0.5592    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687   -1.5068    0.9098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9860    0.1810   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9615   -0.3399    0.8818 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8351    1.6513    0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4342    2.4965    0.1062 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9554   -1.7815   -1.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960   -1.7234   -2.8780 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -2.6045   -2.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8740    2.1429    2.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3010    0.5269    3.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6223    0.8729    2.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0555   -1.5415    0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4752   -1.1830   -0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306    0.3729    0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7967    0.7483   -0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4738   -1.7983    0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6118    0.4745   -1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4383    0.1227   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9283   -0.0763    0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6674   -0.2040    1.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262    2.1771   -0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5239    1.7435    1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2547    3.8907    0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798   -3.5344   -1.6077 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
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  5 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 15 31  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
C-m Dipeptide	HMDB
CM Dipeptide	HMDB
Cys-met	HMDB
Cysteine methionine dipeptide	HMDB
Cysteine-methionine dipeptide	HMDB
Cysteinylmethionine	HMDB
L-Cysteinyl-L-methionine	HMDB
2-[(2-Amino-1-hydroxy-3-sulfanylpropylidene)amino]-4-(methylsulfanyl)butanoate	HMDB
2-[(2-Amino-1-hydroxy-3-sulphanylpropylidene)amino]-4-(methylsulphanyl)butanoate	HMDB
2-[(2-Amino-1-hydroxy-3-sulphanylpropylidene)amino]-4-(methylsulphanyl)butanoic acid	HMDB

Chemical Formula

C₈H₁₆N₂O₃S₂

Average Molecular Weight

252.354

Monoisotopic Molecular Weight

252.060233768

IUPAC Name

2-(2-amino-3-sulfanylpropanamido)-4-(methylsulfanyl)butanoic acid

Traditional Name

2-(2-amino-3-sulfanylpropanamido)-4-(methylsulfanyl)butanoic acid

CAS Registry Number

Not Available

SMILES

CSCCC(NC(=O)C(N)CS)C(O)=O

InChI Identifier

InChI=1S/C8H16N2O3S2/c1-15-3-2-6(8(12)13)10-7(11)5(9)4-14/h5-6,14H,2-4,9H2,1H3,(H,10,11)(H,12,13)

InChI Key

OOULJWDSSVOMHX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Thia fatty acid
Fatty acid
Fatty acyl
Amino acid or derivatives
Amino acid
Alkylthiol
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Dialkylthioether
Thioether
Sulfenyl compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organic oxide
Primary amine
Carbonyl group
Hydrocarbon derivative
Organic nitrogen compound
Amine
Primary aliphatic amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0028781)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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	-2.68	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.21 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-2.7	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	3.75	ChemAxon
pKa (Strongest Basic)	8.07	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	92.42 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	62.61 m³·mol⁻¹	ChemAxon
Polarizability	25.8 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
DarkChem	[M+H]+	155.294	31661259
DarkChem	[M-H]-	153.231	31661259
DeepCCS	[M+H]+	154.814	30932474
DeepCCS	[M-H]-	150.86	30932474
DeepCCS	[M-2H]-	187.925	30932474
DeepCCS	[M+Na]+	163.712	30932474
AllCCS	[M+H]+	154.5	32859911
AllCCS	[M+H-H2O]+	151.4	32859911
AllCCS	[M+NH4]+	157.4	32859911
AllCCS	[M+Na]+	158.2	32859911
AllCCS	[M-H]-	154.1	32859911
AllCCS	[M+Na-2H]-	155.3	32859911
AllCCS	[M+HCOO]-	156.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.7 minutes	32390414
Predicted by Siyang on May 30, 2022	10.9782 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.09 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	205.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1441.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	273.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	76.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	167.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	73.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	294.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	382.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	617.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	732.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	165.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1013.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	231.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	197.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	393.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	424.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	153.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cysteinyl-Methionine	CSCCC(NC(=O)C(N)CS)C(O)=O	3427.5	Standard polar	33892256
Cysteinyl-Methionine	CSCCC(NC(=O)C(N)CS)C(O)=O	2042.6	Standard non polar	33892256
Cysteinyl-Methionine	CSCCC(NC(=O)C(N)CS)C(O)=O	2435.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cysteinyl-Methionine,1TMS,isomer #1	CSCCC(NC(=O)C(N)CS)C(=O)O[Si](C)(C)C	2204.9	Semi standard non polar	33892256
Cysteinyl-Methionine,1TMS,isomer #2	CSCCC(NC(=O)C(N)CS[Si](C)(C)C)C(=O)O	2317.0	Semi standard non polar	33892256
Cysteinyl-Methionine,1TMS,isomer #3	CSCCC(NC(=O)C(CS)N[Si](C)(C)C)C(=O)O	2255.1	Semi standard non polar	33892256
Cysteinyl-Methionine,1TMS,isomer #4	CSCCC(C(=O)O)N(C(=O)C(N)CS)[Si](C)(C)C	2191.5	Semi standard non polar	33892256
Cysteinyl-Methionine,2TMS,isomer #1	CSCCC(NC(=O)C(N)CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2334.1	Semi standard non polar	33892256
Cysteinyl-Methionine,2TMS,isomer #1	CSCCC(NC(=O)C(N)CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2213.3	Standard non polar	33892256
Cysteinyl-Methionine,2TMS,isomer #2	CSCCC(NC(=O)C(CS)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2279.0	Semi standard non polar	33892256
Cysteinyl-Methionine,2TMS,isomer #2	CSCCC(NC(=O)C(CS)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2140.3	Standard non polar	33892256
Cysteinyl-Methionine,2TMS,isomer #3	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CS)[Si](C)(C)C	2180.7	Semi standard non polar	33892256
Cysteinyl-Methionine,2TMS,isomer #3	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CS)[Si](C)(C)C	2057.6	Standard non polar	33892256
Cysteinyl-Methionine,2TMS,isomer #4	CSCCC(NC(=O)C(CS[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2370.2	Semi standard non polar	33892256
Cysteinyl-Methionine,2TMS,isomer #4	CSCCC(NC(=O)C(CS[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2313.0	Standard non polar	33892256
Cysteinyl-Methionine,2TMS,isomer #5	CSCCC(C(=O)O)N(C(=O)C(N)CS[Si](C)(C)C)[Si](C)(C)C	2303.2	Semi standard non polar	33892256
Cysteinyl-Methionine,2TMS,isomer #5	CSCCC(C(=O)O)N(C(=O)C(N)CS[Si](C)(C)C)[Si](C)(C)C	2273.2	Standard non polar	33892256
Cysteinyl-Methionine,2TMS,isomer #6	CSCCC(C(=O)O)N(C(=O)C(CS)N[Si](C)(C)C)[Si](C)(C)C	2286.9	Semi standard non polar	33892256
Cysteinyl-Methionine,2TMS,isomer #6	CSCCC(C(=O)O)N(C(=O)C(CS)N[Si](C)(C)C)[Si](C)(C)C	2140.4	Standard non polar	33892256
Cysteinyl-Methionine,2TMS,isomer #7	CSCCC(NC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2402.1	Semi standard non polar	33892256
Cysteinyl-Methionine,2TMS,isomer #7	CSCCC(NC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2273.7	Standard non polar	33892256
Cysteinyl-Methionine,3TMS,isomer #1	CSCCC(NC(=O)C(CS[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2352.9	Semi standard non polar	33892256
Cysteinyl-Methionine,3TMS,isomer #1	CSCCC(NC(=O)C(CS[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2310.6	Standard non polar	33892256
Cysteinyl-Methionine,3TMS,isomer #2	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CS[Si](C)(C)C)[Si](C)(C)C	2307.2	Semi standard non polar	33892256
Cysteinyl-Methionine,3TMS,isomer #2	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CS[Si](C)(C)C)[Si](C)(C)C	2300.2	Standard non polar	33892256
Cysteinyl-Methionine,3TMS,isomer #3	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CS)N[Si](C)(C)C)[Si](C)(C)C	2297.7	Semi standard non polar	33892256
Cysteinyl-Methionine,3TMS,isomer #3	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CS)N[Si](C)(C)C)[Si](C)(C)C	2228.0	Standard non polar	33892256
Cysteinyl-Methionine,3TMS,isomer #4	CSCCC(NC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2406.4	Semi standard non polar	33892256
Cysteinyl-Methionine,3TMS,isomer #4	CSCCC(NC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2349.8	Standard non polar	33892256
Cysteinyl-Methionine,3TMS,isomer #5	CSCCC(C(=O)O)N(C(=O)C(CS[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2369.8	Semi standard non polar	33892256
Cysteinyl-Methionine,3TMS,isomer #5	CSCCC(C(=O)O)N(C(=O)C(CS[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2359.5	Standard non polar	33892256
Cysteinyl-Methionine,3TMS,isomer #6	CSCCC(NC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2514.2	Semi standard non polar	33892256
Cysteinyl-Methionine,3TMS,isomer #6	CSCCC(NC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2458.9	Standard non polar	33892256
Cysteinyl-Methionine,3TMS,isomer #7	CSCCC(C(=O)O)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2394.2	Semi standard non polar	33892256
Cysteinyl-Methionine,3TMS,isomer #7	CSCCC(C(=O)O)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2344.0	Standard non polar	33892256
Cysteinyl-Methionine,4TMS,isomer #1	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CS[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2341.1	Semi standard non polar	33892256
Cysteinyl-Methionine,4TMS,isomer #1	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CS[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2389.9	Standard non polar	33892256
Cysteinyl-Methionine,4TMS,isomer #2	CSCCC(NC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2452.7	Semi standard non polar	33892256
Cysteinyl-Methionine,4TMS,isomer #2	CSCCC(NC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2462.0	Standard non polar	33892256
Cysteinyl-Methionine,4TMS,isomer #3	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2428.2	Semi standard non polar	33892256
Cysteinyl-Methionine,4TMS,isomer #3	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2435.9	Standard non polar	33892256
Cysteinyl-Methionine,4TMS,isomer #4	CSCCC(C(=O)O)N(C(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2514.6	Semi standard non polar	33892256
Cysteinyl-Methionine,4TMS,isomer #4	CSCCC(C(=O)O)N(C(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2509.4	Standard non polar	33892256
Cysteinyl-Methionine,5TMS,isomer #1	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2503.4	Semi standard non polar	33892256
Cysteinyl-Methionine,5TMS,isomer #1	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2542.0	Standard non polar	33892256
Cysteinyl-Methionine,1TBDMS,isomer #1	CSCCC(NC(=O)C(N)CS)C(=O)O[Si](C)(C)C(C)(C)C	2478.3	Semi standard non polar	33892256
Cysteinyl-Methionine,1TBDMS,isomer #2	CSCCC(NC(=O)C(N)CS[Si](C)(C)C(C)(C)C)C(=O)O	2570.1	Semi standard non polar	33892256
Cysteinyl-Methionine,1TBDMS,isomer #3	CSCCC(NC(=O)C(CS)N[Si](C)(C)C(C)(C)C)C(=O)O	2509.9	Semi standard non polar	33892256
Cysteinyl-Methionine,1TBDMS,isomer #4	CSCCC(C(=O)O)N(C(=O)C(N)CS)[Si](C)(C)C(C)(C)C	2438.4	Semi standard non polar	33892256
Cysteinyl-Methionine,2TBDMS,isomer #1	CSCCC(NC(=O)C(N)CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2841.4	Semi standard non polar	33892256
Cysteinyl-Methionine,2TBDMS,isomer #1	CSCCC(NC(=O)C(N)CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2696.6	Standard non polar	33892256
Cysteinyl-Methionine,2TBDMS,isomer #2	CSCCC(NC(=O)C(CS)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2771.3	Semi standard non polar	33892256
Cysteinyl-Methionine,2TBDMS,isomer #2	CSCCC(NC(=O)C(CS)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2592.4	Standard non polar	33892256
Cysteinyl-Methionine,2TBDMS,isomer #3	CSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CS)[Si](C)(C)C(C)(C)C	2672.2	Semi standard non polar	33892256
Cysteinyl-Methionine,2TBDMS,isomer #3	CSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CS)[Si](C)(C)C(C)(C)C	2498.6	Standard non polar	33892256
Cysteinyl-Methionine,2TBDMS,isomer #4	CSCCC(NC(=O)C(CS[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	2858.6	Semi standard non polar	33892256
Cysteinyl-Methionine,2TBDMS,isomer #4	CSCCC(NC(=O)C(CS[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	2747.5	Standard non polar	33892256
Cysteinyl-Methionine,2TBDMS,isomer #5	CSCCC(C(=O)O)N(C(=O)C(N)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2799.9	Semi standard non polar	33892256
Cysteinyl-Methionine,2TBDMS,isomer #5	CSCCC(C(=O)O)N(C(=O)C(N)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2707.4	Standard non polar	33892256
Cysteinyl-Methionine,2TBDMS,isomer #6	CSCCC(C(=O)O)N(C(=O)C(CS)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2740.4	Semi standard non polar	33892256
Cysteinyl-Methionine,2TBDMS,isomer #6	CSCCC(C(=O)O)N(C(=O)C(CS)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2575.6	Standard non polar	33892256
Cysteinyl-Methionine,2TBDMS,isomer #7	CSCCC(NC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2875.8	Semi standard non polar	33892256
Cysteinyl-Methionine,2TBDMS,isomer #7	CSCCC(NC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2689.7	Standard non polar	33892256
Cysteinyl-Methionine,3TBDMS,isomer #1	CSCCC(NC(=O)C(CS[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3078.8	Semi standard non polar	33892256
Cysteinyl-Methionine,3TBDMS,isomer #1	CSCCC(NC(=O)C(CS[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2940.9	Standard non polar	33892256
Cysteinyl-Methionine,3TBDMS,isomer #2	CSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3035.2	Semi standard non polar	33892256
Cysteinyl-Methionine,3TBDMS,isomer #2	CSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2921.7	Standard non polar	33892256
Cysteinyl-Methionine,3TBDMS,isomer #3	CSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CS)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2972.4	Semi standard non polar	33892256
Cysteinyl-Methionine,3TBDMS,isomer #3	CSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CS)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2841.2	Standard non polar	33892256
Cysteinyl-Methionine,3TBDMS,isomer #4	CSCCC(NC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3097.1	Semi standard non polar	33892256
Cysteinyl-Methionine,3TBDMS,isomer #4	CSCCC(NC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2946.3	Standard non polar	33892256
Cysteinyl-Methionine,3TBDMS,isomer #5	CSCCC(C(=O)O)N(C(=O)C(CS[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3082.2	Semi standard non polar	33892256
Cysteinyl-Methionine,3TBDMS,isomer #5	CSCCC(C(=O)O)N(C(=O)C(CS[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2943.0	Standard non polar	33892256
Cysteinyl-Methionine,3TBDMS,isomer #6	CSCCC(NC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3223.7	Semi standard non polar	33892256
Cysteinyl-Methionine,3TBDMS,isomer #6	CSCCC(NC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3044.8	Standard non polar	33892256
Cysteinyl-Methionine,3TBDMS,isomer #7	CSCCC(C(=O)O)N(C(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3075.8	Semi standard non polar	33892256
Cysteinyl-Methionine,3TBDMS,isomer #7	CSCCC(C(=O)O)N(C(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2914.5	Standard non polar	33892256
Cysteinyl-Methionine,4TBDMS,isomer #1	CSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CS[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3279.1	Semi standard non polar	33892256
Cysteinyl-Methionine,4TBDMS,isomer #1	CSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CS[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3131.3	Standard non polar	33892256
Cysteinyl-Methionine,4TBDMS,isomer #2	CSCCC(NC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3424.6	Semi standard non polar	33892256
Cysteinyl-Methionine,4TBDMS,isomer #2	CSCCC(NC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3207.1	Standard non polar	33892256
Cysteinyl-Methionine,4TBDMS,isomer #3	CSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3283.7	Semi standard non polar	33892256
Cysteinyl-Methionine,4TBDMS,isomer #3	CSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3169.0	Standard non polar	33892256
Cysteinyl-Methionine,4TBDMS,isomer #4	CSCCC(C(=O)O)N(C(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3428.8	Semi standard non polar	33892256
Cysteinyl-Methionine,4TBDMS,isomer #4	CSCCC(C(=O)O)N(C(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3213.3	Standard non polar	33892256
Cysteinyl-Methionine,5TBDMS,isomer #1	CSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3614.9	Semi standard non polar	33892256
Cysteinyl-Methionine,5TBDMS,isomer #1	CSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3399.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cysteinyl-Methionine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fb9-9420000000-3e64a934a9c13edb2b9f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cysteinyl-Methionine GC-MS (1 TMS) - 70eV, Positive	splash10-00b9-9110000000-ab2bc90afdfa61b03e2e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cysteinyl-Methionine 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 - Cysteinyl-Methionine 10V, Positive-QTOF	splash10-0ufr-4390000000-3c86871096e7dcd55a5a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Methionine 20V, Positive-QTOF	splash10-004i-9310000000-e5fafcd8b70f2412f702	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Methionine 40V, Positive-QTOF	splash10-0pdl-9200000000-618ec26456ba3e4ed185	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Methionine 10V, Negative-QTOF	splash10-0f6t-6090000000-6af8388fc39552668ec1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Methionine 20V, Negative-QTOF	splash10-0002-9220000000-7892e82fad9838d98223	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Methionine 40V, Negative-QTOF	splash10-0002-9100000000-8fb5fcfdf2dfd5087feb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Methionine 10V, Positive-QTOF	splash10-0udi-0790000000-8f5905d3aa2068ce882c	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Methionine 20V, Positive-QTOF	splash10-0udi-3920000000-9a033e968dafdb88b312	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Methionine 40V, Positive-QTOF	splash10-03fr-9000000000-d6b23b3c842e2ce2dd80	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Methionine 10V, Negative-QTOF	splash10-0udi-0090000000-a2be49149ff32868acff	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Methionine 20V, Negative-QTOF	splash10-0002-9100000000-33f40751838902bf25f0	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Methionine 40V, Negative-QTOF	splash10-0002-9000000000-e1d92d2a30bee517d754	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB111831

KNApSAcK ID

Not Available

Chemspider ID

16568286

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16657136

PDB ID

Not Available

ChEBI ID

174318

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

Not Available

Showing metabocard for Cysteinyl-Methionine (HMDB0028781)

MOL for HMDB0028781 (Cysteinyl-Methionine)

3D MOL for HMDB0028781 (Cysteinyl-Methionine)

3D SDF for HMDB0028781 (Cysteinyl-Methionine)

3D-SDF for HMDB0028781 (Cysteinyl-Methionine)

PDB for HMDB0028781 (Cysteinyl-Methionine)

3D PDB for HMDB0028781 (Cysteinyl-Methionine)

SMILES for HMDB0028781 (Cysteinyl-Methionine)

INCHI for HMDB0028781 (Cysteinyl-Methionine)

Structure for HMDB0028781 (Cysteinyl-Methionine)

3D Structure for HMDB0028781 (Cysteinyl-Methionine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra