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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:03:12 UTC

Update Date

2021-09-14 15:45:51 UTC

HMDB ID

HMDB0028970

Secondary Accession Numbers

HMDB28970

Metabolite Identification

Common Name

Methionyl-Cysteine

Description

Methionyl-Cysteine is a dipeptide composed of methionine and cysteine. 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

HMDB0028970
     RDKit          3D
Methionyl-Cysteine
 31 30  0  0  0  0  0  0  0  0999 V2000
    5.8916    0.6148   -0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2969    1.2156    0.1734 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401   -0.0037   -0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6652    0.3983    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6923   -0.6995   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6427   -0.8819   -1.6002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6418   -0.4869    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6563   -0.3449    1.7188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8553   -0.4371   -0.2662 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1046   -0.2263    0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5084    1.2418    0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2283    2.3201    1.0222 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1976   -1.0686    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2149   -1.5707   -1.1458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2899   -1.3858    0.8531 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550   -0.4627   -0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1929    1.2604   -1.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6779    0.6739    0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3298   -1.0008    0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -0.1213   -1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6289    0.4873    1.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3682    1.3748   -0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1314   -1.6262    0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1171   -0.1874   -2.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3670   -1.8838   -1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8933   -0.5468   -1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8779   -0.3724    1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7640    1.5089   -0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4245    1.3737    0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8495    3.2256    0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4275   -2.3884    1.0801 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
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 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
  6 25  1  0
  9 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


  Mrv1652304062014012D          

 15 14  0  0  0  0            999 V2000
    3.9379   -4.5078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979   -3.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679   -3.1046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877   -4.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3177   -4.8196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476   -3.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974   -2.9487    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1127   -3.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7481   -4.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2882   -4.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983   -4.8196    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4780   -2.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8283   -3.4164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  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
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028970

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
NDYNTQWSJLPEMK-UHFFFAOYSA-N

> <FORMULA>
C8H16N2O3S2

> <MOLECULAR_WEIGHT>
252.354

> <EXACT_MASS>
252.060233768

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
26.211237804975685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-amino-4-(methylsulfanyl)butanamido]-3-sulfanylpropanoic acid

> <ALOGPS_LOGP>
-1.26

> <JCHEM_LOGP>
-2.679695298366792

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.059345747161096

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.743289466466981

> <JCHEM_PKA_STRONGEST_BASIC>
8.405858837255284

> <JCHEM_POLAR_SURFACE_AREA>
92.42000000000002

> <JCHEM_REFRACTIVITY>
62.60970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-amino-4-(methylsulfanyl)butanamido]-3-sulfanylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028970
     RDKit          3D
Methionyl-Cysteine
 31 30  0  0  0  0  0  0  0  0999 V2000
    5.8916    0.6148   -0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2969    1.2156    0.1734 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401   -0.0037   -0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6652    0.3983    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6923   -0.6995   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6427   -0.8819   -1.6002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6418   -0.4869    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6563   -0.3449    1.7188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8553   -0.4371   -0.2662 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1046   -0.2263    0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5084    1.2418    0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2283    2.3201    1.0222 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1976   -1.0686    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2149   -1.5707   -1.1458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2899   -1.3858    0.8531 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550   -0.4627   -0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1929    1.2604   -1.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6779    0.6739    0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3298   -1.0008    0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -0.1213   -1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6289    0.4873    1.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3682    1.3748   -0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1314   -1.6262    0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1171   -0.1874   -2.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3670   -1.8838   -1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8933   -0.5468   -1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8779   -0.3724    1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7640    1.5089   -0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4245    1.3737    0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8495    3.2256    0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4275   -2.3884    1.0801 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
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 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
  6 25  1  0
  9 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  N   UNK     0       7.351  -8.415   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       6.343  -7.251   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.847  -5.795   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.830  -7.542   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       4.326  -8.997   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       3.822  -6.377   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.310  -6.668   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0       1.302  -5.504   0.000  0.00  0.00           S+0
HETATM    9  C   UNK     0      -0.210  -5.795   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.863  -8.124   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.871  -9.288   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0      11.383  -8.997   0.000  0.00  0.00           S+0
HETATM   13  C   UNK     0       9.367  -6.668   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.359  -5.504   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      10.879  -6.377   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    1   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0028970
HETATM    1  C1  UNL     1       5.892   0.615  -0.432  1.00  0.00           C  
HETATM    2  S1  UNL     1       4.297   1.216   0.173  1.00  0.00           S  
HETATM    3  C2  UNL     1       3.040  -0.004  -0.257  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.665   0.398   0.235  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.692  -0.699  -0.186  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.643  -0.882  -1.600  1.00  0.00           N  
HETATM    7  C5  UNL     1      -0.642  -0.487   0.447  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.656  -0.345   1.719  1.00  0.00           O  
HETATM    9  N2  UNL     1      -1.855  -0.437  -0.266  1.00  0.00           N  
HETATM   10  C6  UNL     1      -3.105  -0.226   0.484  1.00  0.00           C  
HETATM   11  C7  UNL     1      -3.508   1.242   0.356  1.00  0.00           C  
HETATM   12  S2  UNL     1      -2.228   2.320   1.022  1.00  0.00           S  
HETATM   13  C8  UNL     1      -4.198  -1.069   0.033  1.00  0.00           C  
HETATM   14  O2  UNL     1      -4.215  -1.571  -1.146  1.00  0.00           O  
HETATM   15  O3  UNL     1      -5.290  -1.386   0.853  1.00  0.00           O  
HETATM   16  H1  UNL     1       5.855  -0.463  -0.750  1.00  0.00           H  
HETATM   17  H2  UNL     1       6.193   1.260  -1.285  1.00  0.00           H  
HETATM   18  H3  UNL     1       6.678   0.674   0.351  1.00  0.00           H  
HETATM   19  H4  UNL     1       3.330  -1.001   0.181  1.00  0.00           H  
HETATM   20  H5  UNL     1       3.037  -0.121  -1.356  1.00  0.00           H  
HETATM   21  H6  UNL     1       1.629   0.487   1.326  1.00  0.00           H  
HETATM   22  H7  UNL     1       1.368   1.375  -0.209  1.00  0.00           H  
HETATM   23  H8  UNL     1       1.131  -1.626   0.253  1.00  0.00           H  
HETATM   24  H9  UNL     1       0.117  -0.187  -2.131  1.00  0.00           H  
HETATM   25  H10 UNL     1       0.367  -1.884  -1.787  1.00  0.00           H  
HETATM   26  H11 UNL     1      -1.893  -0.547  -1.287  1.00  0.00           H  
HETATM   27  H12 UNL     1      -2.878  -0.372   1.545  1.00  0.00           H  
HETATM   28  H13 UNL     1      -3.764   1.509  -0.696  1.00  0.00           H  
HETATM   29  H14 UNL     1      -4.424   1.374   0.958  1.00  0.00           H  
HETATM   30  H15 UNL     1      -1.849   3.226   0.011  1.00  0.00           H  
HETATM   31  H16 UNL     1      -5.428  -2.388   1.080  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    7   23
CONECT    6   24   25
CONECT    7    8    8    9
CONECT    9   10   26
CONECT   10   11   13   27
CONECT   11   12   28   29
CONECT   12   30
CONECT   13   14   14   15
CONECT   15   31
END

HMDB0028970
     RDKit          3D
Methionyl-Cysteine
 31 30  0  0  0  0  0  0  0  0999 V2000
    5.8916    0.6148   -0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2969    1.2156    0.1734 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401   -0.0037   -0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6652    0.3983    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6923   -0.6995   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6427   -0.8819   -1.6002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6418   -0.4869    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6563   -0.3449    1.7188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8553   -0.4371   -0.2662 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1046   -0.2263    0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5084    1.2418    0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2283    2.3201    1.0222 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1976   -1.0686    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2149   -1.5707   -1.1458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2899   -1.3858    0.8531 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550   -0.4627   -0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1929    1.2604   -1.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6779    0.6739    0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3298   -1.0008    0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -0.1213   -1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6289    0.4873    1.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3682    1.3748   -0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1314   -1.6262    0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1171   -0.1874   -2.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3670   -1.8838   -1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8933   -0.5468   -1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8779   -0.3724    1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7640    1.5089   -0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4245    1.3737    0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8495    3.2256    0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4275   -2.3884    1.0801 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
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 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
  6 25  1  0
  9 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
L-Methionyl-L-cysteine	HMDB
m-C Dipeptide	HMDB
MC Dipeptide	HMDB
Met-cys	HMDB
Methionine cysteine dipeptide	HMDB
Methionine-cysteine dipeptide	HMDB
Methionylcysteine	HMDB
2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-3-sulfanylpropanoate	HMDB
2-{[2-amino-1-hydroxy-4-(methylsulphanyl)butylidene]amino}-3-sulphanylpropanoate	HMDB
2-{[2-amino-1-hydroxy-4-(methylsulphanyl)butylidene]amino}-3-sulphanylpropanoic acid	HMDB

Chemical Formula

C₈H₁₆N₂O₃S₂

Average Molecular Weight

252.354

Monoisotopic Molecular Weight

252.060233768

IUPAC Name

2-[2-amino-4-(methylsulfanyl)butanamido]-3-sulfanylpropanoic acid

Traditional Name

2-[2-amino-4-(methylsulfanyl)butanamido]-3-sulfanylpropanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

NDYNTQWSJLPEMK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Methionine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Cysteine or derivatives
Alpha-amino acid or derivatives
Fatty amide
Fatty acyl
N-acyl-amine
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Alkylthiol
Carboxylic acid
Monocarboxylic acid or derivatives
Dialkylthioether
Sulfenyl compound
Thioether
Organic oxygen compound
Organic nitrogen compound
Primary aliphatic amine
Hydrocarbon derivative
Organic oxide
Carbonyl group
Amine
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Primary amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
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)

Equine

Horse (FooDB: FOOD00378)

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)

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	2.97 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-2.7	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	3.74	ChemAxon
pKa (Strongest Basic)	8.41	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	26.21 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]+	156.526	31661259
DarkChem	[M-H]-	150.137	31661259
DeepCCS	[M+H]+	167.614	30932474
DeepCCS	[M-H]-	163.594	30932474
DeepCCS	[M-2H]-	200.565	30932474
DeepCCS	[M+Na]+	176.505	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 Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methionyl-Cysteine	CSCCC(N)C(=O)NC(CS)C(O)=O	3458.5	Standard polar	33892256
Methionyl-Cysteine	CSCCC(N)C(=O)NC(CS)C(O)=O	2073.5	Standard non polar	33892256
Methionyl-Cysteine	CSCCC(N)C(=O)NC(CS)C(O)=O	2405.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methionyl-Cysteine,1TMS,isomer #1	CSCCC(N)C(=O)NC(CS)C(=O)O[Si](C)(C)C	2242.5	Semi standard non polar	33892256
Methionyl-Cysteine,1TMS,isomer #2	CSCCC(N)C(=O)NC(CS[Si](C)(C)C)C(=O)O	2318.2	Semi standard non polar	33892256
Methionyl-Cysteine,1TMS,isomer #3	CSCCC(N[Si](C)(C)C)C(=O)NC(CS)C(=O)O	2258.7	Semi standard non polar	33892256
Methionyl-Cysteine,1TMS,isomer #4	CSCCC(N)C(=O)N(C(CS)C(=O)O)[Si](C)(C)C	2197.6	Semi standard non polar	33892256
Methionyl-Cysteine,2TMS,isomer #1	CSCCC(N)C(=O)NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2333.2	Semi standard non polar	33892256
Methionyl-Cysteine,2TMS,isomer #1	CSCCC(N)C(=O)NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2245.2	Standard non polar	33892256
Methionyl-Cysteine,2TMS,isomer #2	CSCCC(N[Si](C)(C)C)C(=O)NC(CS)C(=O)O[Si](C)(C)C	2283.9	Semi standard non polar	33892256
Methionyl-Cysteine,2TMS,isomer #2	CSCCC(N[Si](C)(C)C)C(=O)NC(CS)C(=O)O[Si](C)(C)C	2153.5	Standard non polar	33892256
Methionyl-Cysteine,2TMS,isomer #3	CSCCC(N)C(=O)N(C(CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2200.1	Semi standard non polar	33892256
Methionyl-Cysteine,2TMS,isomer #3	CSCCC(N)C(=O)N(C(CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2188.3	Standard non polar	33892256
Methionyl-Cysteine,2TMS,isomer #4	CSCCC(N[Si](C)(C)C)C(=O)NC(CS[Si](C)(C)C)C(=O)O	2375.8	Semi standard non polar	33892256
Methionyl-Cysteine,2TMS,isomer #4	CSCCC(N[Si](C)(C)C)C(=O)NC(CS[Si](C)(C)C)C(=O)O	2307.0	Standard non polar	33892256
Methionyl-Cysteine,2TMS,isomer #5	CSCCC(N)C(=O)N(C(CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2318.7	Semi standard non polar	33892256
Methionyl-Cysteine,2TMS,isomer #5	CSCCC(N)C(=O)N(C(CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2325.7	Standard non polar	33892256
Methionyl-Cysteine,2TMS,isomer #6	CSCCC(C(=O)NC(CS)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2392.5	Semi standard non polar	33892256
Methionyl-Cysteine,2TMS,isomer #6	CSCCC(C(=O)NC(CS)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2218.8	Standard non polar	33892256
Methionyl-Cysteine,2TMS,isomer #7	CSCCC(N[Si](C)(C)C)C(=O)N(C(CS)C(=O)O)[Si](C)(C)C	2278.7	Semi standard non polar	33892256
Methionyl-Cysteine,2TMS,isomer #7	CSCCC(N[Si](C)(C)C)C(=O)N(C(CS)C(=O)O)[Si](C)(C)C	2194.8	Standard non polar	33892256
Methionyl-Cysteine,3TMS,isomer #1	CSCCC(N[Si](C)(C)C)C(=O)NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2351.9	Semi standard non polar	33892256
Methionyl-Cysteine,3TMS,isomer #1	CSCCC(N[Si](C)(C)C)C(=O)NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2318.0	Standard non polar	33892256
Methionyl-Cysteine,3TMS,isomer #2	CSCCC(N)C(=O)N(C(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2310.2	Semi standard non polar	33892256
Methionyl-Cysteine,3TMS,isomer #2	CSCCC(N)C(=O)N(C(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2353.7	Standard non polar	33892256
Methionyl-Cysteine,3TMS,isomer #3	CSCCC(C(=O)NC(CS)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2390.5	Semi standard non polar	33892256
Methionyl-Cysteine,3TMS,isomer #3	CSCCC(C(=O)NC(CS)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2303.0	Standard non polar	33892256
Methionyl-Cysteine,3TMS,isomer #4	CSCCC(N[Si](C)(C)C)C(=O)N(C(CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2282.9	Semi standard non polar	33892256
Methionyl-Cysteine,3TMS,isomer #4	CSCCC(N[Si](C)(C)C)C(=O)N(C(CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2284.2	Standard non polar	33892256
Methionyl-Cysteine,3TMS,isomer #5	CSCCC(C(=O)NC(CS[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2511.1	Semi standard non polar	33892256
Methionyl-Cysteine,3TMS,isomer #5	CSCCC(C(=O)NC(CS[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2428.0	Standard non polar	33892256
Methionyl-Cysteine,3TMS,isomer #6	CSCCC(N[Si](C)(C)C)C(=O)N(C(CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2372.9	Semi standard non polar	33892256
Methionyl-Cysteine,3TMS,isomer #6	CSCCC(N[Si](C)(C)C)C(=O)N(C(CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2387.6	Standard non polar	33892256
Methionyl-Cysteine,3TMS,isomer #7	CSCCC(C(=O)N(C(CS)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2410.8	Semi standard non polar	33892256
Methionyl-Cysteine,3TMS,isomer #7	CSCCC(C(=O)N(C(CS)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2352.0	Standard non polar	33892256
Methionyl-Cysteine,4TMS,isomer #1	CSCCC(C(=O)NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2458.9	Semi standard non polar	33892256
Methionyl-Cysteine,4TMS,isomer #1	CSCCC(C(=O)NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2443.4	Standard non polar	33892256
Methionyl-Cysteine,4TMS,isomer #2	CSCCC(N[Si](C)(C)C)C(=O)N(C(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2344.2	Semi standard non polar	33892256
Methionyl-Cysteine,4TMS,isomer #2	CSCCC(N[Si](C)(C)C)C(=O)N(C(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2411.4	Standard non polar	33892256
Methionyl-Cysteine,4TMS,isomer #3	CSCCC(C(=O)N(C(CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2440.6	Semi standard non polar	33892256
Methionyl-Cysteine,4TMS,isomer #3	CSCCC(C(=O)N(C(CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2441.5	Standard non polar	33892256
Methionyl-Cysteine,4TMS,isomer #4	CSCCC(C(=O)N(C(CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2527.6	Semi standard non polar	33892256
Methionyl-Cysteine,4TMS,isomer #4	CSCCC(C(=O)N(C(CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2511.4	Standard non polar	33892256
Methionyl-Cysteine,5TMS,isomer #1	CSCCC(C(=O)N(C(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2525.7	Semi standard non polar	33892256
Methionyl-Cysteine,5TMS,isomer #1	CSCCC(C(=O)N(C(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2547.0	Standard non polar	33892256
Methionyl-Cysteine,1TBDMS,isomer #1	CSCCC(N)C(=O)NC(CS)C(=O)O[Si](C)(C)C(C)(C)C	2504.7	Semi standard non polar	33892256
Methionyl-Cysteine,1TBDMS,isomer #2	CSCCC(N)C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O	2560.2	Semi standard non polar	33892256
Methionyl-Cysteine,1TBDMS,isomer #3	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CS)C(=O)O	2515.8	Semi standard non polar	33892256
Methionyl-Cysteine,1TBDMS,isomer #4	CSCCC(N)C(=O)N(C(CS)C(=O)O)[Si](C)(C)C(C)(C)C	2452.5	Semi standard non polar	33892256
Methionyl-Cysteine,2TBDMS,isomer #1	CSCCC(N)C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2837.4	Semi standard non polar	33892256
Methionyl-Cysteine,2TBDMS,isomer #1	CSCCC(N)C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2726.1	Standard non polar	33892256
Methionyl-Cysteine,2TBDMS,isomer #2	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CS)C(=O)O[Si](C)(C)C(C)(C)C	2766.3	Semi standard non polar	33892256
Methionyl-Cysteine,2TBDMS,isomer #2	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CS)C(=O)O[Si](C)(C)C(C)(C)C	2601.2	Standard non polar	33892256
Methionyl-Cysteine,2TBDMS,isomer #3	CSCCC(N)C(=O)N(C(CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2701.0	Semi standard non polar	33892256
Methionyl-Cysteine,2TBDMS,isomer #3	CSCCC(N)C(=O)N(C(CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2635.9	Standard non polar	33892256
Methionyl-Cysteine,2TBDMS,isomer #4	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O	2874.6	Semi standard non polar	33892256
Methionyl-Cysteine,2TBDMS,isomer #4	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O	2741.1	Standard non polar	33892256
Methionyl-Cysteine,2TBDMS,isomer #5	CSCCC(N)C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2827.6	Semi standard non polar	33892256
Methionyl-Cysteine,2TBDMS,isomer #5	CSCCC(N)C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2758.0	Standard non polar	33892256
Methionyl-Cysteine,2TBDMS,isomer #6	CSCCC(C(=O)NC(CS)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2861.8	Semi standard non polar	33892256
Methionyl-Cysteine,2TBDMS,isomer #6	CSCCC(C(=O)NC(CS)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2646.7	Standard non polar	33892256
Methionyl-Cysteine,2TBDMS,isomer #7	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CS)C(=O)O)[Si](C)(C)C(C)(C)C	2772.4	Semi standard non polar	33892256
Methionyl-Cysteine,2TBDMS,isomer #7	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CS)C(=O)O)[Si](C)(C)C(C)(C)C	2631.5	Standard non polar	33892256
Methionyl-Cysteine,3TBDMS,isomer #1	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3094.4	Semi standard non polar	33892256
Methionyl-Cysteine,3TBDMS,isomer #1	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2946.5	Standard non polar	33892256
Methionyl-Cysteine,3TBDMS,isomer #2	CSCCC(N)C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3056.1	Semi standard non polar	33892256
Methionyl-Cysteine,3TBDMS,isomer #2	CSCCC(N)C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2975.4	Standard non polar	33892256
Methionyl-Cysteine,3TBDMS,isomer #3	CSCCC(C(=O)NC(CS)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3090.9	Semi standard non polar	33892256
Methionyl-Cysteine,3TBDMS,isomer #3	CSCCC(C(=O)NC(CS)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2896.3	Standard non polar	33892256
Methionyl-Cysteine,3TBDMS,isomer #4	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2980.0	Semi standard non polar	33892256
Methionyl-Cysteine,3TBDMS,isomer #4	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2895.0	Standard non polar	33892256
Methionyl-Cysteine,3TBDMS,isomer #5	CSCCC(C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3217.2	Semi standard non polar	33892256
Methionyl-Cysteine,3TBDMS,isomer #5	CSCCC(C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3012.6	Standard non polar	33892256
Methionyl-Cysteine,3TBDMS,isomer #6	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3116.1	Semi standard non polar	33892256
Methionyl-Cysteine,3TBDMS,isomer #6	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2968.5	Standard non polar	33892256
Methionyl-Cysteine,3TBDMS,isomer #7	CSCCC(C(=O)N(C(CS)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3086.1	Semi standard non polar	33892256
Methionyl-Cysteine,3TBDMS,isomer #7	CSCCC(C(=O)N(C(CS)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2929.7	Standard non polar	33892256
Methionyl-Cysteine,4TBDMS,isomer #1	CSCCC(C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3407.6	Semi standard non polar	33892256
Methionyl-Cysteine,4TBDMS,isomer #1	CSCCC(C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3180.1	Standard non polar	33892256
Methionyl-Cysteine,4TBDMS,isomer #2	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3306.5	Semi standard non polar	33892256
Methionyl-Cysteine,4TBDMS,isomer #2	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3159.0	Standard non polar	33892256
Methionyl-Cysteine,4TBDMS,isomer #3	CSCCC(C(=O)N(C(CS)C(=O)O[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	3290.2	Semi standard non polar	33892256
Methionyl-Cysteine,4TBDMS,isomer #3	CSCCC(C(=O)N(C(CS)C(=O)O[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	3170.3	Standard non polar	33892256
Methionyl-Cysteine,4TBDMS,isomer #4	CSCCC(C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3435.8	Semi standard non polar	33892256
Methionyl-Cysteine,4TBDMS,isomer #4	CSCCC(C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3212.7	Standard non polar	33892256
Methionyl-Cysteine,5TBDMS,isomer #1	CSCCC(C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O[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	3632.7	Semi standard non polar	33892256
Methionyl-Cysteine,5TBDMS,isomer #1	CSCCC(C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O[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	3402.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methionyl-Cysteine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kaj-9740000000-f60e86161747f29fd750	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methionyl-Cysteine GC-MS (1 TMS) - 70eV, Positive	splash10-0pk9-9520000000-3accf14811b180331145	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methionyl-Cysteine 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 - Methionyl-Cysteine 10V, Positive-QTOF	splash10-0udr-0590000000-712b030faaeee828b4b2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Cysteine 20V, Positive-QTOF	splash10-0udr-9820000000-6ecddc1edafc43976831	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Cysteine 40V, Positive-QTOF	splash10-0r0c-9100000000-5ff8e0a34e369f2ffd39	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Cysteine 10V, Negative-QTOF	splash10-0udj-6090000000-62d2c78fb551a7ae3bac	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Cysteine 20V, Negative-QTOF	splash10-0002-9220000000-8f5ac628bddcc7820fe0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Cysteine 40V, Negative-QTOF	splash10-0002-9100000000-cff9964ea6d9ab76223f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Cysteine 10V, Positive-QTOF	splash10-0udi-0390000000-38fb14d13698187d2cfd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Cysteine 20V, Positive-QTOF	splash10-0zfr-6920000000-beb81d3250fded70e0e4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Cysteine 40V, Positive-QTOF	splash10-0bvi-9200000000-0b0b7e1b5bd69fe835f8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Cysteine 10V, Negative-QTOF	splash10-0udi-0090000000-db2e26203eeb591456f0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Cysteine 20V, Negative-QTOF	splash10-000t-9220000000-9c632a8289145edef83f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Cysteine 40V, Negative-QTOF	splash10-0002-9000000000-13780556e78e567b8413	2021-09-22	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

FDB111991

KNApSAcK ID

Not Available

Chemspider ID

16568349

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18218227

PDB ID

Not Available

ChEBI ID

174319

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 Methionyl-Cysteine (HMDB0028970)

MOL for HMDB0028970 (Methionyl-Cysteine)

3D MOL for HMDB0028970 (Methionyl-Cysteine)

3D SDF for HMDB0028970 (Methionyl-Cysteine)

3D-SDF for HMDB0028970 (Methionyl-Cysteine)

PDB for HMDB0028970 (Methionyl-Cysteine)

3D PDB for HMDB0028970 (Methionyl-Cysteine)

SMILES for HMDB0028970 (Methionyl-Cysteine)

INCHI for HMDB0028970 (Methionyl-Cysteine)

Structure for HMDB0028970 (Methionyl-Cysteine)

3D Structure for HMDB0028970 (Methionyl-Cysteine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra