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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 15:45:52 UTC

HMDB ID

HMDB0028972

Secondary Accession Numbers

HMDB28972

Metabolite Identification

Common Name

Methionyl-Glutamate

Description

Methionyl-Glutamate is a dipeptide composed of methionine and glutamate. 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

HMDB0028972
     RDKit          3D
Methionyl-Glutamate
 36 35  0  0  0  0  0  0  0  0999 V2000
    4.8615   -0.4686   -1.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9794   -0.8942   -0.1447 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1359    0.2573    0.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669    0.2654    0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8624    0.4891   -0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449   -0.5112   -1.2915 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4187    0.5066    0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285    1.3451    1.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5392   -0.3677   -0.4003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9221   -0.2709    0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8719   -0.0347   -1.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3123    0.0896   -0.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6243    1.2083    0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7756    1.3779    0.6989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6125    2.0767    0.6126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1845   -1.5617    0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3117   -2.4863    0.8860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4159   -1.7351    1.4061 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9029   -0.4239   -2.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4127    0.5359   -2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3514   -1.2289   -2.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5519    1.3204    0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4903    0.0654    1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294   -0.7270    1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776    0.9810    1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0186    1.5021   -0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8572   -1.4504   -0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832   -0.3635   -2.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2850   -1.0568   -1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9281    0.5310    0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7897   -0.8039   -1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5758    0.9429   -1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7598   -0.8253   -0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9358    0.2170   -1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1215    2.5535   -0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8075   -1.0548    2.0336 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
 12 13  1  0
 13 14  2  0
 13 15  1  0
 10 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  0
  6 27  1  0
  6 28  1  0
  9 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


  Mrv1652304062014012D          

 18 17  0  0  0  0            999 V2000
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.0329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    4.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    4.5079    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
  5  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028972

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
ADHNYKZHPOEULM-UHFFFAOYSA-N

> <FORMULA>
C10H18N2O5S

> <MOLECULAR_WEIGHT>
278.32

> <EXACT_MASS>
278.093642862

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
28.077146277569046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.89

> <JCHEM_LOGP>
-3.3605537426273497

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.11975548838809

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3586080962055815

> <JCHEM_PKA_STRONGEST_BASIC>
8.415875785956977

> <JCHEM_POLAR_SURFACE_AREA>
129.72

> <JCHEM_REFRACTIVITY>
65.67380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.00e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028972
     RDKit          3D
Methionyl-Glutamate
 36 35  0  0  0  0  0  0  0  0999 V2000
    4.8615   -0.4686   -1.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9794   -0.8942   -0.1447 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1359    0.2573    0.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669    0.2654    0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8624    0.4891   -0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449   -0.5112   -1.2915 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4187    0.5066    0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285    1.3451    1.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5392   -0.3677   -0.4003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9221   -0.2709    0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8719   -0.0347   -1.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3123    0.0896   -0.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6243    1.2083    0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7756    1.3779    0.6989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6125    2.0767    0.6126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1845   -1.5617    0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3117   -2.4863    0.8860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4159   -1.7351    1.4061 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9029   -0.4239   -2.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4127    0.5359   -2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3514   -1.2289   -2.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5519    1.3204    0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4903    0.0654    1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294   -0.7270    1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776    0.9810    1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0186    1.5021   -0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8572   -1.4504   -0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832   -0.3635   -2.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2850   -1.0568   -1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9281    0.5310    0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7897   -0.8039   -1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5758    0.9429   -1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7598   -0.8253   -0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9358    0.2170   -1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1215    2.5535   -0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8075   -1.0548    2.0336 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
 12 13  1  0
 13 14  2  0
 13 15  1  0
 10 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  0
  6 27  1  0
  6 28  1  0
  9 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       6.573   5.335   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       7.906   6.105   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      11.907   3.795   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      13.241   7.645   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      14.575   5.335   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      21.243   6.105   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      19.909   3.795   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      15.908   7.645   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      17.242   8.415   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      14.575   8.415   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    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   10   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0028972
HETATM    1  C1  UNL     1       4.862  -0.469  -1.891  1.00  0.00           C  
HETATM    2  S1  UNL     1       4.979  -0.894  -0.145  1.00  0.00           S  
HETATM    3  C2  UNL     1       4.136   0.257   0.889  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.667   0.265   0.944  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.862   0.489  -0.271  1.00  0.00           C  
HETATM    6  N1  UNL     1       2.045  -0.511  -1.292  1.00  0.00           N  
HETATM    7  C5  UNL     1       0.419   0.507   0.162  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.128   1.345   1.049  1.00  0.00           O  
HETATM    9  N2  UNL     1      -0.539  -0.368  -0.400  1.00  0.00           N  
HETATM   10  C6  UNL     1      -1.922  -0.271   0.091  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.872  -0.035  -1.031  1.00  0.00           C  
HETATM   12  C8  UNL     1      -4.312   0.090  -0.671  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.624   1.208   0.250  1.00  0.00           C  
HETATM   14  O2  UNL     1      -5.776   1.378   0.699  1.00  0.00           O  
HETATM   15  O3  UNL     1      -3.613   2.077   0.613  1.00  0.00           O  
HETATM   16  C10 UNL     1      -2.185  -1.562   0.811  1.00  0.00           C  
HETATM   17  O4  UNL     1      -1.312  -2.486   0.886  1.00  0.00           O  
HETATM   18  O5  UNL     1      -3.416  -1.735   1.406  1.00  0.00           O  
HETATM   19  H1  UNL     1       5.903  -0.424  -2.344  1.00  0.00           H  
HETATM   20  H2  UNL     1       4.413   0.536  -2.076  1.00  0.00           H  
HETATM   21  H3  UNL     1       4.351  -1.229  -2.513  1.00  0.00           H  
HETATM   22  H4  UNL     1       4.552   1.320   0.736  1.00  0.00           H  
HETATM   23  H5  UNL     1       4.490   0.065   1.963  1.00  0.00           H  
HETATM   24  H6  UNL     1       2.329  -0.727   1.394  1.00  0.00           H  
HETATM   25  H7  UNL     1       2.378   0.981   1.783  1.00  0.00           H  
HETATM   26  H8  UNL     1       2.019   1.502  -0.731  1.00  0.00           H  
HETATM   27  H9  UNL     1       1.857  -1.450  -0.878  1.00  0.00           H  
HETATM   28  H10 UNL     1       1.383  -0.364  -2.076  1.00  0.00           H  
HETATM   29  H11 UNL     1      -0.285  -1.057  -1.134  1.00  0.00           H  
HETATM   30  H12 UNL     1      -1.928   0.531   0.845  1.00  0.00           H  
HETATM   31  H13 UNL     1      -2.790  -0.804  -1.838  1.00  0.00           H  
HETATM   32  H14 UNL     1      -2.576   0.943  -1.505  1.00  0.00           H  
HETATM   33  H15 UNL     1      -4.760  -0.825  -0.209  1.00  0.00           H  
HETATM   34  H16 UNL     1      -4.936   0.217  -1.616  1.00  0.00           H  
HETATM   35  H17 UNL     1      -3.121   2.553  -0.144  1.00  0.00           H  
HETATM   36  H18 UNL     1      -3.808  -1.055   2.034  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    7   26
CONECT    6   27   28
CONECT    7    8    8    9
CONECT    9   10   29
CONECT   10   11   16   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

HMDB0028972
     RDKit          3D
Methionyl-Glutamate
 36 35  0  0  0  0  0  0  0  0999 V2000
    4.8615   -0.4686   -1.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9794   -0.8942   -0.1447 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1359    0.2573    0.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669    0.2654    0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8624    0.4891   -0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449   -0.5112   -1.2915 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4187    0.5066    0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285    1.3451    1.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5392   -0.3677   -0.4003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9221   -0.2709    0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8719   -0.0347   -1.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3123    0.0896   -0.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6243    1.2083    0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7756    1.3779    0.6989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6125    2.0767    0.6126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1845   -1.5617    0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3117   -2.4863    0.8860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4159   -1.7351    1.4061 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9029   -0.4239   -2.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4127    0.5359   -2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3514   -1.2289   -2.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5519    1.3204    0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4903    0.0654    1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294   -0.7270    1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776    0.9810    1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0186    1.5021   -0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8572   -1.4504   -0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832   -0.3635   -2.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2850   -1.0568   -1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9281    0.5310    0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7897   -0.8039   -1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5758    0.9429   -1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7598   -0.8253   -0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9358    0.2170   -1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1215    2.5535   -0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8075   -1.0548    2.0336 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
 12 13  1  0
 13 14  2  0
 13 15  1  0
 10 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  0
  6 27  1  0
  6 28  1  0
  9 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
Methionyl-glutamic acid	Generator
L-Methionyl-L-glutamate	HMDB
m-e Dipeptide	HMDB
ME dipeptide	HMDB
Met-glu	HMDB
Methionine glutamate dipeptide	HMDB
Methionine-glutamate dipeptide	HMDB
Methionylglutamate	HMDB
Methionylglutamic acid	HMDB
2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}pentanedioate	HMDB
2-{[2-amino-1-hydroxy-4-(methylsulphanyl)butylidene]amino}pentanedioate	HMDB
2-{[2-amino-1-hydroxy-4-(methylsulphanyl)butylidene]amino}pentanedioic acid	HMDB

Chemical Formula

C₁₀H₁₈N₂O₅S

Average Molecular Weight

278.32

Monoisotopic Molecular Weight

278.093642862

IUPAC Name

2-[2-amino-4-(methylsulfanyl)butanamido]pentanedioic acid

Traditional Name

2-[2-amino-4-(methylsulfanyl)butanamido]pentanedioic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

ADHNYKZHPOEULM-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
Glutamic acid or derivatives
Methionine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Dicarboxylic acid or derivatives
Fatty amide
N-acyl-amine
Fatty acid
Fatty acyl
Secondary carboxylic acid amide
Amino acid
Amino acid or derivatives
Carboxamide group
Sulfenyl compound
Thioether
Dialkylthioether
Carboxylic acid
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Primary aliphatic amine
Organic nitrogen compound
Organic oxide
Organonitrogen compound
Carbonyl group
Organooxygen compound
Amine
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	-3.37	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.13 g/L	ALOGPS
logP	-2.9	ALOGPS
logP	-3.4	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.36	ChemAxon
pKa (Strongest Basic)	8.42	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	28.08 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]+	164.118	31661259
DarkChem	[M-H]-	159.413	31661259
DeepCCS	[M+H]+	159.07	30932474
DeepCCS	[M-H]-	156.239	30932474
DeepCCS	[M-2H]-	191.037	30932474
DeepCCS	[M+Na]+	167.328	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
Methionyl-Glutamate	CSCCC(N)C(=O)NC(CCC(O)=O)C(O)=O	3652.0	Standard polar	33892256
Methionyl-Glutamate	CSCCC(N)C(=O)NC(CCC(O)=O)C(O)=O	2190.8	Standard non polar	33892256
Methionyl-Glutamate	CSCCC(N)C(=O)NC(CCC(O)=O)C(O)=O	2565.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methionyl-Glutamate,1TMS,isomer #1	CSCCC(N)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O	2414.4	Semi standard non polar	33892256
Methionyl-Glutamate,1TMS,isomer #2	CSCCC(N)C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C	2393.4	Semi standard non polar	33892256
Methionyl-Glutamate,1TMS,isomer #3	CSCCC(N[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)O	2474.0	Semi standard non polar	33892256
Methionyl-Glutamate,1TMS,isomer #4	CSCCC(N)C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C	2423.6	Semi standard non polar	33892256
Methionyl-Glutamate,2TMS,isomer #1	CSCCC(N)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2427.2	Semi standard non polar	33892256
Methionyl-Glutamate,2TMS,isomer #2	CSCCC(N[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O	2475.4	Semi standard non polar	33892256
Methionyl-Glutamate,2TMS,isomer #3	CSCCC(N)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2417.9	Semi standard non polar	33892256
Methionyl-Glutamate,2TMS,isomer #4	CSCCC(N[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C	2468.4	Semi standard non polar	33892256
Methionyl-Glutamate,2TMS,isomer #5	CSCCC(N)C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2410.6	Semi standard non polar	33892256
Methionyl-Glutamate,2TMS,isomer #6	CSCCC(C(=O)NC(CCC(=O)O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2599.4	Semi standard non polar	33892256
Methionyl-Glutamate,2TMS,isomer #7	CSCCC(N[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C	2493.1	Semi standard non polar	33892256
Methionyl-Glutamate,3TMS,isomer #1	CSCCC(N[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2462.6	Semi standard non polar	33892256
Methionyl-Glutamate,3TMS,isomer #1	CSCCC(N[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2425.4	Standard non polar	33892256
Methionyl-Glutamate,3TMS,isomer #2	CSCCC(N)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2383.0	Semi standard non polar	33892256
Methionyl-Glutamate,3TMS,isomer #2	CSCCC(N)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2422.0	Standard non polar	33892256
Methionyl-Glutamate,3TMS,isomer #3	CSCCC(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2607.3	Semi standard non polar	33892256
Methionyl-Glutamate,3TMS,isomer #3	CSCCC(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2513.3	Standard non polar	33892256
Methionyl-Glutamate,3TMS,isomer #4	CSCCC(N[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2466.9	Semi standard non polar	33892256
Methionyl-Glutamate,3TMS,isomer #4	CSCCC(N[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2478.1	Standard non polar	33892256
Methionyl-Glutamate,3TMS,isomer #5	CSCCC(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2608.5	Semi standard non polar	33892256
Methionyl-Glutamate,3TMS,isomer #5	CSCCC(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2491.1	Standard non polar	33892256
Methionyl-Glutamate,3TMS,isomer #6	CSCCC(N[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2463.9	Semi standard non polar	33892256
Methionyl-Glutamate,3TMS,isomer #6	CSCCC(N[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2441.1	Standard non polar	33892256
Methionyl-Glutamate,3TMS,isomer #7	CSCCC(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2605.4	Semi standard non polar	33892256
Methionyl-Glutamate,3TMS,isomer #7	CSCCC(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2525.0	Standard non polar	33892256
Methionyl-Glutamate,4TMS,isomer #1	CSCCC(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2546.7	Semi standard non polar	33892256
Methionyl-Glutamate,4TMS,isomer #1	CSCCC(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2542.7	Standard non polar	33892256
Methionyl-Glutamate,4TMS,isomer #2	CSCCC(N[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2431.1	Semi standard non polar	33892256
Methionyl-Glutamate,4TMS,isomer #2	CSCCC(N[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2503.7	Standard non polar	33892256
Methionyl-Glutamate,4TMS,isomer #3	CSCCC(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2595.2	Semi standard non polar	33892256
Methionyl-Glutamate,4TMS,isomer #3	CSCCC(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2595.9	Standard non polar	33892256
Methionyl-Glutamate,4TMS,isomer #4	CSCCC(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2617.0	Semi standard non polar	33892256
Methionyl-Glutamate,4TMS,isomer #4	CSCCC(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2564.3	Standard non polar	33892256
Methionyl-Glutamate,5TMS,isomer #1	CSCCC(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2572.5	Semi standard non polar	33892256
Methionyl-Glutamate,5TMS,isomer #1	CSCCC(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2624.3	Standard non polar	33892256
Methionyl-Glutamate,1TBDMS,isomer #1	CSCCC(N)C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2676.1	Semi standard non polar	33892256
Methionyl-Glutamate,1TBDMS,isomer #2	CSCCC(N)C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2654.4	Semi standard non polar	33892256
Methionyl-Glutamate,1TBDMS,isomer #3	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)O)C(=O)O	2708.9	Semi standard non polar	33892256
Methionyl-Glutamate,1TBDMS,isomer #4	CSCCC(N)C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2656.1	Semi standard non polar	33892256
Methionyl-Glutamate,2TBDMS,isomer #1	CSCCC(N)C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2914.8	Semi standard non polar	33892256
Methionyl-Glutamate,2TBDMS,isomer #2	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2959.0	Semi standard non polar	33892256
Methionyl-Glutamate,2TBDMS,isomer #3	CSCCC(N)C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2903.1	Semi standard non polar	33892256
Methionyl-Glutamate,2TBDMS,isomer #4	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2947.9	Semi standard non polar	33892256
Methionyl-Glutamate,2TBDMS,isomer #5	CSCCC(N)C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2889.3	Semi standard non polar	33892256
Methionyl-Glutamate,2TBDMS,isomer #6	CSCCC(C(=O)NC(CCC(=O)O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3036.9	Semi standard non polar	33892256
Methionyl-Glutamate,2TBDMS,isomer #7	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2954.1	Semi standard non polar	33892256
Methionyl-Glutamate,3TBDMS,isomer #1	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3158.7	Semi standard non polar	33892256
Methionyl-Glutamate,3TBDMS,isomer #1	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2977.8	Standard non polar	33892256
Methionyl-Glutamate,3TBDMS,isomer #2	CSCCC(N)C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3116.5	Semi standard non polar	33892256
Methionyl-Glutamate,3TBDMS,isomer #2	CSCCC(N)C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2988.0	Standard non polar	33892256
Methionyl-Glutamate,3TBDMS,isomer #3	CSCCC(C(=O)NC(CCC(=O)O[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	3300.1	Semi standard non polar	33892256
Methionyl-Glutamate,3TBDMS,isomer #3	CSCCC(C(=O)NC(CCC(=O)O[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	3034.8	Standard non polar	33892256
Methionyl-Glutamate,3TBDMS,isomer #4	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3178.4	Semi standard non polar	33892256
Methionyl-Glutamate,3TBDMS,isomer #4	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2990.4	Standard non polar	33892256
Methionyl-Glutamate,3TBDMS,isomer #5	CSCCC(C(=O)NC(CCC(=O)O)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	3288.0	Semi standard non polar	33892256
Methionyl-Glutamate,3TBDMS,isomer #5	CSCCC(C(=O)NC(CCC(=O)O)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	3004.0	Standard non polar	33892256
Methionyl-Glutamate,3TBDMS,isomer #6	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3173.6	Semi standard non polar	33892256
Methionyl-Glutamate,3TBDMS,isomer #6	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2969.9	Standard non polar	33892256
Methionyl-Glutamate,3TBDMS,isomer #7	CSCCC(C(=O)N(C(CCC(=O)O)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	3281.7	Semi standard non polar	33892256
Methionyl-Glutamate,3TBDMS,isomer #7	CSCCC(C(=O)N(C(CCC(=O)O)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	3022.5	Standard non polar	33892256
Methionyl-Glutamate,4TBDMS,isomer #1	CSCCC(C(=O)NC(CCC(=O)O[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	3480.6	Semi standard non polar	33892256
Methionyl-Glutamate,4TBDMS,isomer #1	CSCCC(C(=O)NC(CCC(=O)O[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	3208.9	Standard non polar	33892256
Methionyl-Glutamate,4TBDMS,isomer #2	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3346.2	Semi standard non polar	33892256
Methionyl-Glutamate,4TBDMS,isomer #2	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3182.6	Standard non polar	33892256
Methionyl-Glutamate,4TBDMS,isomer #3	CSCCC(C(=O)N(C(CCC(=O)O[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	3514.9	Semi standard non polar	33892256
Methionyl-Glutamate,4TBDMS,isomer #3	CSCCC(C(=O)N(C(CCC(=O)O[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	3236.7	Standard non polar	33892256
Methionyl-Glutamate,4TBDMS,isomer #4	CSCCC(C(=O)N(C(CCC(=O)O)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	3508.3	Semi standard non polar	33892256
Methionyl-Glutamate,4TBDMS,isomer #4	CSCCC(C(=O)N(C(CCC(=O)O)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	3222.3	Standard non polar	33892256
Methionyl-Glutamate,5TBDMS,isomer #1	CSCCC(C(=O)N(C(CCC(=O)O[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	3693.8	Semi standard non polar	33892256
Methionyl-Glutamate,5TBDMS,isomer #1	CSCCC(C(=O)N(C(CCC(=O)O[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	3419.6	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-Glutamate GC-MS (TBDMS_2_7) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methionyl-Glutamate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methionyl-Glutamate GC-MS ("Methionyl-Glutamate,2TBDMS,#7" TMS) - 70eV, Positive	Not Available	2021-10-14	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-Glutamate 10V, Positive-QTOF	splash10-03e9-0390000000-a40446f52ac3a41f0c53	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Glutamate 20V, Positive-QTOF	splash10-0ue9-4930000000-d6352a69633d1e55eb6e	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Glutamate 40V, Positive-QTOF	splash10-0zfr-9300000000-65d6088e15c979a0a3b7	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Glutamate 10V, Negative-QTOF	splash10-002b-4090000000-0b4534fa2f52957521a8	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Glutamate 20V, Negative-QTOF	splash10-0002-9330000000-5ea86ad900fe510048ca	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Glutamate 40V, Negative-QTOF	splash10-0002-9300000000-f1803312acf3320109e5	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Glutamate 10V, Negative-QTOF	splash10-056r-0090000000-4bc9257fccfc8e66a5d2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Glutamate 20V, Negative-QTOF	splash10-0ufs-0900000000-28964d4cb5f682372b2e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Glutamate 40V, Negative-QTOF	splash10-0udi-3900000000-d58d122f641766c0c06e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Glutamate 10V, Positive-QTOF	splash10-004i-0390000000-a08ddc8bb832c3002caa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Glutamate 20V, Positive-QTOF	splash10-0faj-0930000000-e53e44ae97c7f39f1ce5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Glutamate 40V, Positive-QTOF	splash10-0iki-9400000000-672405d3759b108020e1	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)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	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

FDB111993

KNApSAcK ID

Not Available

Chemspider ID

15477877

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14843111

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

de Leon MJ, Convit A, Wolf OT, Tarshish CY, DeSanti S, Rusinek H, Tsui W, Kandil E, Scherer AJ, Roche A, Imossi A, Thorn E, Bobinski M, Caraos C, Lesbre P, Schlyer D, Poirier J, Reisberg B, Fowler J: Prediction of cognitive decline in normal elderly subjects with 2-[(18)F]fluoro-2-deoxy-D-glucose/poitron-emission tomography (FDG/PET). Proc Natl Acad Sci U S A. 2001 Sep 11;98(19):10966-71. Epub 2001 Aug 28. [PubMed:11526211 ]
Mosconi L, Sorbi S, Nacmias B, De Cristofaro MT, Fayyaz M, Cellini E, Bagnoli S, Bracco L, Herholz K, Pupi A: Brain metabolic differences between sporadic and familial Alzheimer's disease. Neurology. 2003 Oct 28;61(8):1138-40. [PubMed:14581683 ]

Showing metabocard for Methionyl-Glutamate (HMDB0028972)

MOL for HMDB0028972 (Methionyl-Glutamate)

3D MOL for HMDB0028972 (Methionyl-Glutamate)

3D SDF for HMDB0028972 (Methionyl-Glutamate)

3D-SDF for HMDB0028972 (Methionyl-Glutamate)

PDB for HMDB0028972 (Methionyl-Glutamate)

3D PDB for HMDB0028972 (Methionyl-Glutamate)

SMILES for HMDB0028972 (Methionyl-Glutamate)

INCHI for HMDB0028972 (Methionyl-Glutamate)

Structure for HMDB0028972 (Methionyl-Glutamate)

3D Structure for HMDB0028972 (Methionyl-Glutamate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra