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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:39 UTC

Update Date

2021-09-14 15:46:18 UTC

HMDB ID

HMDB0028825

Secondary Accession Numbers

HMDB28825

Metabolite Identification

Common Name

Glutamylmethionine

Description

Glutamylmethionine is a dipeptide composed of glutamate and methionine, and is a proteolytic breakdown product of larger proteins. It belongs to the family of N-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Glutamylmethionine 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.

Structure

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

HMDB0028825
     RDKit          3D
Glutamylmethionine
 36 35  0  0  0  0  0  0  0  0999 V2000
   -4.5048    2.1772   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8130    0.5129   -0.8387 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7454   -0.7312   -0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3259   -0.4341   -0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745   -1.4066    0.2026 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0299   -1.0031   -0.2126 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0113   -0.8521    0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7982   -1.0704    1.9447 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3761   -0.4294    0.2328 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2774   -0.1316   -1.1439 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8377    0.6404    1.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1815    1.2368    0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2994    1.8699   -0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0051    1.3068   -1.3810 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    3.0719   -0.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5578   -2.7909   -0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084   -3.3200   -0.9577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7217   -3.5181   -0.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4521    2.4563   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1593    2.8791   -0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8265    2.2585    0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8760   -0.6925    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0628   -1.7345   -0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0275    0.6089   -0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2400   -0.5424   -1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145   -1.3596    1.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1249   -0.8331   -1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0266   -1.3384    0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7975    0.7570   -1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9906   -0.4729   -1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8830    0.1947    2.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531    1.4423    1.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4186    2.0547    1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9707    0.4629    0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7732    3.2301   -0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7199   -4.4995   -0.2227 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
 12 13  1  0
 13 14  2  0
 13 15  1  0
  5 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  1
  6 27  1  0
  9 28  1  6
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 15 35  1  0
 18 36  1  0
M  END


  Mrv1652304062013402D          

 18 17  0  0  0  0            999 V2000
 2501.0699 2500.0010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2500.3559 2499.5877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6419 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9279 2499.5877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2498.2139 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.4999 2499.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.7859 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.0719 2499.5877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2496.7859 2500.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9279 2498.7633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6419 2500.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7839 2499.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.4979 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.2119 2499.5877    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 2503.9280 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.0699 2500.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7839 2501.2366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3559 2501.2366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028825

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCC[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18N2O5S/c1-18-5-4-7(10(16)17)12-9(15)6(11)2-3-8(13)14/h6-7H,2-5,11H2,1H3,(H,12,15)(H,13,14)(H,16,17)/t6-,7-/m0/s1

> <INCHI_KEY>
SXGAGTVDWKQYCX-BQBZGAKWSA-N

> <FORMULA>
C10H18N2O5S

> <MOLECULAR_WEIGHT>
278.32

> <EXACT_MASS>
278.093642862

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
27.981674241306767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-amino-4-{[(1S)-1-carboxy-3-(methylsulfanyl)propyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-2.87

> <JCHEM_LOGP>
-3.3667794351124734

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.102096353966868

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3503064060796577

> <JCHEM_PKA_STRONGEST_BASIC>
8.44979351755446

> <JCHEM_POLAR_SURFACE_AREA>
129.72

> <JCHEM_REFRACTIVITY>
65.6738

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-amino-4-{[(1S)-1-carboxy-3-(methylsulfanyl)propyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028825
     RDKit          3D
Glutamylmethionine
 36 35  0  0  0  0  0  0  0  0999 V2000
   -4.5048    2.1772   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8130    0.5129   -0.8387 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7454   -0.7312   -0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3259   -0.4341   -0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745   -1.4066    0.2026 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0299   -1.0031   -0.2126 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0113   -0.8521    0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7982   -1.0704    1.9447 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3761   -0.4294    0.2328 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2774   -0.1316   -1.1439 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8377    0.6404    1.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1815    1.2368    0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2994    1.8699   -0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0051    1.3068   -1.3810 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    3.0719   -0.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5578   -2.7909   -0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084   -3.3200   -0.9577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7217   -3.5181   -0.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4521    2.4563   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1593    2.8791   -0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8265    2.2585    0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8760   -0.6925    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0628   -1.7345   -0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0275    0.6089   -0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2400   -0.5424   -1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145   -1.3596    1.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1249   -0.8331   -1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0266   -1.3384    0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7975    0.7570   -1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9906   -0.4729   -1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8830    0.1947    2.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531    1.4423    1.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4186    2.0547    1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9707    0.4629    0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7732    3.2301   -0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7199   -4.4995   -0.2227 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
 12 13  1  0
 13 14  2  0
 13 15  1  0
  5 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  1
  6 27  1  0
  9 28  1  6
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 15 35  1  0
 18 36  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    4668.6644666.669   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    4667.3314665.897   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    4665.9984666.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    4664.6654665.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    4663.3334666.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    4662.0004665.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    4660.6674666.669   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0    4659.3344665.897   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    4660.6674668.208   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0    4664.6654664.358   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0    4665.9984668.208   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    4669.9974665.897   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    4671.3294666.669   0.000  0.00  0.00           C+0
HETATM   14  S   UNK     0    4672.6624665.897   0.000  0.00  0.00           S+0
HETATM   15  C   UNK     0    4673.9994666.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    4668.6644668.208   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0    4669.9974668.975   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0    4667.3314668.975   0.000  0.00  0.00           O+0
CONECT    1    2   12   16                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    4                                                            
CONECT   11    3                                                            
CONECT   12    1   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16    1   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0028825
HETATM    1  C1  UNL     1      -4.505   2.177  -0.194  1.00  0.00           C  
HETATM    2  S1  UNL     1      -4.813   0.513  -0.839  1.00  0.00           S  
HETATM    3  C2  UNL     1      -3.745  -0.731  -0.042  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.326  -0.434  -0.404  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.375  -1.407   0.203  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.030  -1.003  -0.213  1.00  0.00           N  
HETATM    7  C5  UNL     1       1.011  -0.852   0.722  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.798  -1.070   1.945  1.00  0.00           O  
HETATM    9  C6  UNL     1       2.376  -0.429   0.233  1.00  0.00           C  
HETATM   10  N2  UNL     1       2.277  -0.132  -1.144  1.00  0.00           N  
HETATM   11  C7  UNL     1       2.838   0.640   1.146  1.00  0.00           C  
HETATM   12  C8  UNL     1       4.182   1.237   0.861  1.00  0.00           C  
HETATM   13  C9  UNL     1       4.299   1.870  -0.470  1.00  0.00           C  
HETATM   14  O2  UNL     1       5.005   1.307  -1.381  1.00  0.00           O  
HETATM   15  O3  UNL     1       3.635   3.072  -0.711  1.00  0.00           O  
HETATM   16  C10 UNL     1      -1.558  -2.791  -0.290  1.00  0.00           C  
HETATM   17  O4  UNL     1      -0.608  -3.320  -0.958  1.00  0.00           O  
HETATM   18  O5  UNL     1      -2.722  -3.518  -0.043  1.00  0.00           O  
HETATM   19  H1  UNL     1      -3.452   2.456  -0.365  1.00  0.00           H  
HETATM   20  H2  UNL     1      -5.159   2.879  -0.782  1.00  0.00           H  
HETATM   21  H3  UNL     1      -4.826   2.259   0.860  1.00  0.00           H  
HETATM   22  H4  UNL     1      -3.876  -0.693   1.059  1.00  0.00           H  
HETATM   23  H5  UNL     1      -4.063  -1.735  -0.371  1.00  0.00           H  
HETATM   24  H6  UNL     1      -2.028   0.609  -0.113  1.00  0.00           H  
HETATM   25  H7  UNL     1      -2.240  -0.542  -1.517  1.00  0.00           H  
HETATM   26  H8  UNL     1      -1.414  -1.360   1.308  1.00  0.00           H  
HETATM   27  H9  UNL     1       0.125  -0.833  -1.220  1.00  0.00           H  
HETATM   28  H10 UNL     1       3.027  -1.338   0.341  1.00  0.00           H  
HETATM   29  H11 UNL     1       1.797   0.757  -1.386  1.00  0.00           H  
HETATM   30  H12 UNL     1       2.991  -0.473  -1.786  1.00  0.00           H  
HETATM   31  H13 UNL     1       2.883   0.195   2.185  1.00  0.00           H  
HETATM   32  H14 UNL     1       2.053   1.442   1.237  1.00  0.00           H  
HETATM   33  H15 UNL     1       4.419   2.055   1.589  1.00  0.00           H  
HETATM   34  H16 UNL     1       4.971   0.463   0.999  1.00  0.00           H  
HETATM   35  H17 UNL     1       2.773   3.230  -0.167  1.00  0.00           H  
HETATM   36  H18 UNL     1      -2.720  -4.499  -0.223  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6   16   26
CONECT    6    7   27
CONECT    7    8    8    9
CONECT    9   10   11   28
CONECT   10   29   30
CONECT   11   12   31   32
CONECT   12   13   33   34
CONECT   13   14   14   15
CONECT   15   35
CONECT   16   17   17   18
CONECT   18   36
END

HMDB0028825
     RDKit          3D
Glutamylmethionine
 36 35  0  0  0  0  0  0  0  0999 V2000
   -4.5048    2.1772   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8130    0.5129   -0.8387 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7454   -0.7312   -0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3259   -0.4341   -0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745   -1.4066    0.2026 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0299   -1.0031   -0.2126 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0113   -0.8521    0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7982   -1.0704    1.9447 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3761   -0.4294    0.2328 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2774   -0.1316   -1.1439 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8377    0.6404    1.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1815    1.2368    0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2994    1.8699   -0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0051    1.3068   -1.3810 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    3.0719   -0.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5578   -2.7909   -0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084   -3.3200   -0.9577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7217   -3.5181   -0.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4521    2.4563   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1593    2.8791   -0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8265    2.2585    0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8760   -0.6925    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0628   -1.7345   -0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0275    0.6089   -0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2400   -0.5424   -1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145   -1.3596    1.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1249   -0.8331   -1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0266   -1.3384    0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7975    0.7570   -1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9906   -0.4729   -1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8830    0.1947    2.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531    1.4423    1.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4186    2.0547    1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9707    0.4629    0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7732    3.2301   -0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7199   -4.4995   -0.2227 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
 12 13  1  0
 13 14  2  0
 13 15  1  0
  5 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  1
  6 27  1  0
  9 28  1  6
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 15 35  1  0
 18 36  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
E-M	ChEBI
EM	ChEBI
L-Glu-L-met	ChEBI
e-m Dipeptide	HMDB
EM dipeptide	HMDB
Glu-met	HMDB
Glutamate methionine dipeptide	HMDB
Glutamate-methionine dipeptide	HMDB
L-Glutamyl-L-methionine	HMDB
Glutamyl-methionine	HMDB
Α-glu-met	HMDB
Α-L-glu-L-met	HMDB
Α-glutamylmethionine	HMDB
Α-L-glutamyl-L-methionine	HMDB
L-Α-glutamyl-L-methionine	HMDB
N-Α-glutamylmethionine	HMDB
N-Α-L-glutamyl-L-methionine	HMDB
N-L-Α-glutamylmethionine	HMDB
N-L-Α-glutamyl-L-methionine	HMDB
alpha-Glu-met	HMDB
alpha-L-Glu-L-met	HMDB
alpha-Glutamylmethionine	HMDB
alpha-L-Glutamyl-L-methionine	HMDB
L-alpha-Glutamyl-L-methionine	HMDB
N-alpha-Glutamylmethionine	HMDB
N-alpha-L-Glutamyl-L-methionine	HMDB
N-L-alpha-Glutamylmethionine	HMDB
N-L-alpha-Glutamyl-L-methionine	HMDB
N-Glutamylmethionine	HMDB
N-L-Glutamyl-L-methionine	HMDB
Glutamic acid methionine dipeptide	HMDB
Glutamic acid-methionine dipeptide	HMDB
Glutamylmethionine	HMDB, MeSH

Chemical Formula

C₁₀H₁₈N₂O₅S

Average Molecular Weight

278.32

Monoisotopic Molecular Weight

278.093642862

IUPAC Name

(4S)-4-amino-4-{[(1S)-1-carboxy-3-(methylsulfanyl)propyl]carbamoyl}butanoic acid

Traditional Name

(4S)-4-amino-4-{[(1S)-1-carboxy-3-(methylsulfanyl)propyl]carbamoyl}butanoic acid

CAS Registry Number

4423-22-7

SMILES

CSCC[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C10H18N2O5S/c1-18-5-4-7(10(16)17)12-9(15)6(11)2-3-8(13)14/h6-7H,2-5,11H2,1H3,(H,12,15)(H,13,14)(H,16,17)/t6-,7-/m0/s1

InChI Key

SXGAGTVDWKQYCX-BQBZGAKWSA-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
Glutamic acid or derivatives
Methionine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
Alpha-amino acid or derivatives
Amino fatty acid
Thia fatty acid
Dicarboxylic acid or derivatives
Fatty amide
N-acyl-amine
Fatty acid
Fatty acyl
Amino acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Amino acid
Dialkylthioether
Sulfenyl compound
Thioether
Carboxylic acid
Hydrocarbon derivative
Organic oxygen compound
Primary aliphatic amine
Organic nitrogen compound
Organic oxide
Organonitrogen compound
Carbonyl group
Organopnictogen compound
Organooxygen compound
Organosulfur compound
Primary amine
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:73507 )

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	-3.36	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.81 g/L	ALOGPS
logP	-2.9	ALOGPS
logP	-3.4	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	3.35	ChemAxon
pKa (Strongest Basic)	8.45	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	129.72 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	65.67 m³·mol⁻¹	ChemAxon
Polarizability	27.98 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]+	169.053	30932474
DeepCCS	[M-H]-	166.695	30932474
DeepCCS	[M-2H]-	199.582	30932474
DeepCCS	[M+Na]+	175.147	30932474
AllCCS	[M+H]+	161.5	32859911
AllCCS	[M+H-H2O]+	158.6	32859911
AllCCS	[M+NH4]+	164.2	32859911
AllCCS	[M+Na]+	165.0	32859911
AllCCS	[M-H]-	160.9	32859911
AllCCS	[M+Na-2H]-	161.6	32859911
AllCCS	[M+HCOO]-	162.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glutamylmethionine	CSCC[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(O)=O	3612.6	Standard polar	33892256
Glutamylmethionine	CSCC[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(O)=O	2313.1	Standard non polar	33892256
Glutamylmethionine	CSCC[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(O)=O	2565.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glutamylmethionine,1TMS,isomer #1	CSCC[C@H](NC(=O)[C@@H](N)CCC(=O)O[Si](C)(C)C)C(=O)O	2413.3	Semi standard non polar	33892256
Glutamylmethionine,1TMS,isomer #2	CSCC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O[Si](C)(C)C	2391.9	Semi standard non polar	33892256
Glutamylmethionine,1TMS,isomer #3	CSCC[C@H](NC(=O)[C@H](CCC(=O)O)N[Si](C)(C)C)C(=O)O	2461.3	Semi standard non polar	33892256
Glutamylmethionine,1TMS,isomer #4	CSCC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(=O)O)[Si](C)(C)C	2363.6	Semi standard non polar	33892256
Glutamylmethionine,2TMS,isomer #1	CSCC[C@H](NC(=O)[C@@H](N)CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2430.2	Semi standard non polar	33892256
Glutamylmethionine,2TMS,isomer #2	CSCC[C@H](NC(=O)[C@H](CCC(=O)O[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2459.9	Semi standard non polar	33892256
Glutamylmethionine,2TMS,isomer #3	CSCC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C	2349.2	Semi standard non polar	33892256
Glutamylmethionine,2TMS,isomer #4	CSCC[C@H](NC(=O)[C@H](CCC(=O)O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2461.8	Semi standard non polar	33892256
Glutamylmethionine,2TMS,isomer #5	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCC(=O)O)[Si](C)(C)C	2347.3	Semi standard non polar	33892256
Glutamylmethionine,2TMS,isomer #6	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)O)N[Si](C)(C)C)[Si](C)(C)C	2411.6	Semi standard non polar	33892256
Glutamylmethionine,2TMS,isomer #7	CSCC[C@H](NC(=O)[C@H](CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2575.2	Semi standard non polar	33892256
Glutamylmethionine,3TMS,isomer #1	CSCC[C@H](NC(=O)[C@H](CCC(=O)O[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2466.7	Semi standard non polar	33892256
Glutamylmethionine,3TMS,isomer #1	CSCC[C@H](NC(=O)[C@H](CCC(=O)O[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2434.3	Standard non polar	33892256
Glutamylmethionine,3TMS,isomer #2	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C	2337.3	Semi standard non polar	33892256
Glutamylmethionine,3TMS,isomer #2	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C	2411.4	Standard non polar	33892256
Glutamylmethionine,3TMS,isomer #3	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2391.2	Semi standard non polar	33892256
Glutamylmethionine,3TMS,isomer #3	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2478.1	Standard non polar	33892256
Glutamylmethionine,3TMS,isomer #4	CSCC[C@H](NC(=O)[C@H](CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2568.3	Semi standard non polar	33892256
Glutamylmethionine,3TMS,isomer #4	CSCC[C@H](NC(=O)[C@H](CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2526.9	Standard non polar	33892256
Glutamylmethionine,3TMS,isomer #5	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(=O)O)N[Si](C)(C)C)[Si](C)(C)C	2404.1	Semi standard non polar	33892256
Glutamylmethionine,3TMS,isomer #5	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(=O)O)N[Si](C)(C)C)[Si](C)(C)C	2443.9	Standard non polar	33892256
Glutamylmethionine,3TMS,isomer #6	CSCC[C@H](NC(=O)[C@H](CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2583.5	Semi standard non polar	33892256
Glutamylmethionine,3TMS,isomer #6	CSCC[C@H](NC(=O)[C@H](CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2492.4	Standard non polar	33892256
Glutamylmethionine,3TMS,isomer #7	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2519.2	Semi standard non polar	33892256
Glutamylmethionine,3TMS,isomer #7	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2527.9	Standard non polar	33892256
Glutamylmethionine,4TMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(=O)O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2380.9	Semi standard non polar	33892256
Glutamylmethionine,4TMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(=O)O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2506.8	Standard non polar	33892256
Glutamylmethionine,4TMS,isomer #2	CSCC[C@H](NC(=O)[C@H](CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2527.4	Semi standard non polar	33892256
Glutamylmethionine,4TMS,isomer #2	CSCC[C@H](NC(=O)[C@H](CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2560.3	Standard non polar	33892256
Glutamylmethionine,4TMS,isomer #3	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2545.3	Semi standard non polar	33892256
Glutamylmethionine,4TMS,isomer #3	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2592.2	Standard non polar	33892256
Glutamylmethionine,4TMS,isomer #4	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2573.2	Semi standard non polar	33892256
Glutamylmethionine,4TMS,isomer #4	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2559.1	Standard non polar	33892256
Glutamylmethionine,5TMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2567.0	Semi standard non polar	33892256
Glutamylmethionine,5TMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2617.6	Standard non polar	33892256
Glutamylmethionine,1TBDMS,isomer #1	CSCC[C@H](NC(=O)[C@@H](N)CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2666.1	Semi standard non polar	33892256
Glutamylmethionine,1TBDMS,isomer #2	CSCC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2639.5	Semi standard non polar	33892256
Glutamylmethionine,1TBDMS,isomer #3	CSCC[C@H](NC(=O)[C@H](CCC(=O)O)N[Si](C)(C)C(C)(C)C)C(=O)O	2698.2	Semi standard non polar	33892256
Glutamylmethionine,1TBDMS,isomer #4	CSCC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(=O)O)[Si](C)(C)C(C)(C)C	2606.0	Semi standard non polar	33892256
Glutamylmethionine,2TBDMS,isomer #1	CSCC[C@H](NC(=O)[C@@H](N)CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2907.9	Semi standard non polar	33892256
Glutamylmethionine,2TBDMS,isomer #2	CSCC[C@H](NC(=O)[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	2932.9	Semi standard non polar	33892256
Glutamylmethionine,2TBDMS,isomer #3	CSCC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2844.8	Semi standard non polar	33892256
Glutamylmethionine,2TBDMS,isomer #4	CSCC[C@H](NC(=O)[C@H](CCC(=O)O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2912.3	Semi standard non polar	33892256
Glutamylmethionine,2TBDMS,isomer #5	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CCC(=O)O)[Si](C)(C)C(C)(C)C	2844.1	Semi standard non polar	33892256
Glutamylmethionine,2TBDMS,isomer #6	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2876.5	Semi standard non polar	33892256
Glutamylmethionine,2TBDMS,isomer #7	CSCC[C@H](NC(=O)[C@H](CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3022.4	Semi standard non polar	33892256
Glutamylmethionine,3TBDMS,isomer #1	CSCC[C@H](NC(=O)[C@H](CCC(=O)O[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	3156.7	Semi standard non polar	33892256
Glutamylmethionine,3TBDMS,isomer #1	CSCC[C@H](NC(=O)[C@H](CCC(=O)O[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	2983.8	Standard non polar	33892256
Glutamylmethionine,3TBDMS,isomer #2	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3074.3	Semi standard non polar	33892256
Glutamylmethionine,3TBDMS,isomer #2	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2962.9	Standard non polar	33892256
Glutamylmethionine,3TBDMS,isomer #3	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3127.4	Semi standard non polar	33892256
Glutamylmethionine,3TBDMS,isomer #3	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2981.5	Standard non polar	33892256
Glutamylmethionine,3TBDMS,isomer #4	CSCC[C@H](NC(=O)[C@H](CCC(=O)O[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	3298.5	Semi standard non polar	33892256
Glutamylmethionine,3TBDMS,isomer #4	CSCC[C@H](NC(=O)[C@H](CCC(=O)O[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	3043.2	Standard non polar	33892256
Glutamylmethionine,3TBDMS,isomer #5	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCC(=O)O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3117.3	Semi standard non polar	33892256
Glutamylmethionine,3TBDMS,isomer #5	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCC(=O)O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2949.6	Standard non polar	33892256
Glutamylmethionine,3TBDMS,isomer #6	CSCC[C@H](NC(=O)[C@H](CCC(=O)O)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	3269.9	Semi standard non polar	33892256
Glutamylmethionine,3TBDMS,isomer #6	CSCC[C@H](NC(=O)[C@H](CCC(=O)O)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	3008.0	Standard non polar	33892256
Glutamylmethionine,3TBDMS,isomer #7	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3232.5	Semi standard non polar	33892256
Glutamylmethionine,3TBDMS,isomer #7	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3013.6	Standard non polar	33892256
Glutamylmethionine,4TBDMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3316.1	Semi standard non polar	33892256
Glutamylmethionine,4TBDMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3157.3	Standard non polar	33892256
Glutamylmethionine,4TBDMS,isomer #2	CSCC[C@H](NC(=O)[C@H](CCC(=O)O[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	3508.8	Semi standard non polar	33892256
Glutamylmethionine,4TBDMS,isomer #2	CSCC[C@H](NC(=O)[C@H](CCC(=O)O[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	3212.1	Standard non polar	33892256
Glutamylmethionine,4TBDMS,isomer #3	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)O[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	3485.8	Semi standard non polar	33892256
Glutamylmethionine,4TBDMS,isomer #3	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)O[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	3227.0	Standard non polar	33892256
Glutamylmethionine,4TBDMS,isomer #4	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3472.9	Semi standard non polar	33892256
Glutamylmethionine,4TBDMS,isomer #4	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3202.7	Standard non polar	33892256
Glutamylmethionine,5TBDMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCC(=O)O[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	3688.8	Semi standard non polar	33892256
Glutamylmethionine,5TBDMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCC(=O)O[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	3392.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glutamylmethionine 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 - Glutamylmethionine 10V, Positive-QTOF	splash10-03e9-1290000000-51123e80d17beffa4d76	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamylmethionine 20V, Positive-QTOF	splash10-0ue9-6940000000-5d8ff94c206c99645c3b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamylmethionine 40V, Positive-QTOF	splash10-0a4i-9200000000-6b76ac882b74ad4b0f53	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamylmethionine 10V, Negative-QTOF	splash10-002b-4090000000-b4da320f1162e03bd340	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamylmethionine 20V, Negative-QTOF	splash10-0002-9330000000-ecb75671fd573a6d03d0	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamylmethionine 40V, Negative-QTOF	splash10-0002-9200000000-32e14bd893d16ff66624	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamylmethionine 10V, Positive-QTOF	splash10-0udi-0950000000-905f45540910d3f3319d	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamylmethionine 20V, Positive-QTOF	splash10-0udi-3920000000-cf5bd6581b87959ed290	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamylmethionine 40V, Positive-QTOF	splash10-0il0-9300000000-1a3ca65005c8136febdb	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamylmethionine 10V, Negative-QTOF	splash10-004i-0090000000-d2bde6715ca189760277	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamylmethionine 20V, Negative-QTOF	splash10-002b-7980000000-8507db691fae31a178c0	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamylmethionine 40V, Negative-QTOF	splash10-0002-9000000000-b0b3a517ce9708a6de88	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB111868

KNApSAcK ID

Not Available

Chemspider ID

4932367

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6426949

PDB ID

Not Available

ChEBI ID

73507

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

Orlowski M, Wilk S: Intermediates of the gamma-glutamyl cycle in mouse tissues. Influence of administration of amino acids on pyrrolidone carboxylate and gamma-glutamyl amino acids. Eur J Biochem. 1975 May 6;53(2):581-90. [PubMed:237763 ]
Griffith OW, Bridges RJ, Meister A: Transport of gamma-glutamyl amino acids: role of glutathione and gamma-glutamyl transpeptidase. Proc Natl Acad Sci U S A. 1979 Dec;76(12):6319-22. [PubMed:42913 ]
Thornley-Brown D, Dass PD, Welbourne TC: Acetazolamide inhibition of renal gamma-glutamyl transpeptidase. Biochem Pharmacol. 1982 Nov 1;31(21):3347-52. [PubMed:6128982 ]

Showing metabocard for Glutamylmethionine (HMDB0028825)

MOL for HMDB0028825 (Glutamylmethionine)

3D MOL for HMDB0028825 (Glutamylmethionine)

3D SDF for HMDB0028825 (Glutamylmethionine)

3D-SDF for HMDB0028825 (Glutamylmethionine)

PDB for HMDB0028825 (Glutamylmethionine)

3D PDB for HMDB0028825 (Glutamylmethionine)

SMILES for HMDB0028825 (Glutamylmethionine)

INCHI for HMDB0028825 (Glutamylmethionine)

Structure for HMDB0028825 (Glutamylmethionine)

3D Structure for HMDB0028825 (Glutamylmethionine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra