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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:03:14 UTC

Update Date

2021-09-14 15:45:52 UTC

HMDB ID

HMDB0028979

Secondary Accession Numbers

HMDB28979

Metabolite Identification

Common Name

Methionyl-Methionine

Description

Methionyl-Methionine is a dipeptied compoosed of two methionine residues. 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

HMDB0028979
     RDKit          3D
Methionyl-Methionine
 37 36  0  0  0  0  0  0  0  0999 V2000
    5.1711    2.4074    0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2446    1.1938    1.6388 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7938    0.5830    0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8370    1.7290    0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753    1.3544   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196    0.8874   -1.4799 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2595    0.4036    0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5250    0.4908    1.8038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8262   -0.7139   -0.1295 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6329   -1.6739    0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6613   -2.3467   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7457   -1.5877   -0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4657   -0.3053   -1.9760 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8475    1.2206   -1.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101   -2.7353    1.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4926   -2.6220    0.9908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2510   -3.7724    1.9094 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4983    2.8781   -0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6481    3.1068    1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0105    1.8562    0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1266    0.2110   -0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3886   -0.2661    1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5423    2.1261    1.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341    2.5193   -0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0134    2.3146   -0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4934    0.1255   -1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8485    1.6194   -2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6324   -0.7961   -1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0092   -1.1672    1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383   -3.0019   -1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1117   -3.1444    0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4396   -2.3552   -1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3922   -1.1653    0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8818    1.1904   -0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8532    1.4522   -1.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5138    2.0442   -1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9141   -4.0606    2.8209 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  1  0
 10 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 17 37  1  0
M  END

  Mrv1652304062014032D          

 17 16  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
    7.0934    3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.0329    0.0000 O   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
    8.5224    4.0954    0.0000 N   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 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 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
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028979

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H20N2O3S2/c1-16-5-3-7(11)9(13)12-8(10(14)15)4-6-17-2/h7-8H,3-6,11H2,1-2H3,(H,12,13)(H,14,15)

> <INCHI_KEY>
ZYTPOUNUXRBYGW-UHFFFAOYSA-N

> <FORMULA>
C10H20N2O3S2

> <MOLECULAR_WEIGHT>
280.407

> <EXACT_MASS>
280.091533896

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.936296445773856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.42

> <JCHEM_LOGP>
-2.0769274215217406

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.777711132765926

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8602350374867984

> <JCHEM_PKA_STRONGEST_BASIC>
8.415887266937473

> <JCHEM_POLAR_SURFACE_AREA>
92.42000000000002

> <JCHEM_REFRACTIVITY>
71.9721

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028979
     RDKit          3D
Methionyl-Methionine
 37 36  0  0  0  0  0  0  0  0999 V2000
    5.1711    2.4074    0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2446    1.1938    1.6388 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7938    0.5830    0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8370    1.7290    0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753    1.3544   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196    0.8874   -1.4799 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2595    0.4036    0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5250    0.4908    1.8038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8262   -0.7139   -0.1295 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6329   -1.6739    0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6613   -2.3467   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7457   -1.5877   -0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4657   -0.3053   -1.9760 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8475    1.2206   -1.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101   -2.7353    1.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4926   -2.6220    0.9908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2510   -3.7724    1.9094 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4983    2.8781   -0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6481    3.1068    1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0105    1.8562    0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1266    0.2110   -0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3886   -0.2661    1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5423    2.1261    1.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341    2.5193   -0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0134    2.3146   -0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4934    0.1255   -1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8485    1.6194   -2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6324   -0.7961   -1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0092   -1.1672    1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383   -3.0019   -1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1117   -3.1444    0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4396   -2.3552   -1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3922   -1.1653    0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8818    1.1904   -0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8532    1.4522   -1.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5138    2.0442   -1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9141   -4.0606    2.8209 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  1  0
 10 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 17 37  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      13.241   6.105   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      14.575   3.795   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      15.908   7.645   0.000  0.00  0.00           N+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  S   UNK     0      19.909   5.335   0.000  0.00  0.00           S+0
HETATM   14  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.907   3.795   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      13.241   3.025   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      10.574   3.025   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   15                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15    5   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0028979
HETATM    1  C1  UNL     1       5.171   2.407   0.694  1.00  0.00           C  
HETATM    2  S1  UNL     1       4.245   1.194   1.639  1.00  0.00           S  
HETATM    3  C2  UNL     1       2.794   0.583   0.736  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.837   1.729   0.587  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.575   1.354  -0.155  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.820   0.887  -1.480  1.00  0.00           N  
HETATM    7  C5  UNL     1      -0.260   0.404   0.573  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.525   0.491   1.804  1.00  0.00           O  
HETATM    9  N2  UNL     1      -0.826  -0.714  -0.130  1.00  0.00           N  
HETATM   10  C6  UNL     1      -1.633  -1.674   0.580  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.661  -2.347  -0.212  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.746  -1.588  -0.813  1.00  0.00           C  
HETATM   13  S2  UNL     1      -3.466  -0.305  -1.976  1.00  0.00           S  
HETATM   14  C9  UNL     1      -2.847   1.221  -1.313  1.00  0.00           C  
HETATM   15  C10 UNL     1      -0.710  -2.735   1.181  1.00  0.00           C  
HETATM   16  O2  UNL     1       0.493  -2.622   0.991  1.00  0.00           O  
HETATM   17  O3  UNL     1      -1.251  -3.772   1.909  1.00  0.00           O  
HETATM   18  H1  UNL     1       4.498   2.878  -0.032  1.00  0.00           H  
HETATM   19  H2  UNL     1       5.648   3.107   1.403  1.00  0.00           H  
HETATM   20  H3  UNL     1       6.010   1.856   0.190  1.00  0.00           H  
HETATM   21  H4  UNL     1       3.127   0.211  -0.250  1.00  0.00           H  
HETATM   22  H5  UNL     1       2.389  -0.266   1.296  1.00  0.00           H  
HETATM   23  H6  UNL     1       1.542   2.126   1.561  1.00  0.00           H  
HETATM   24  H7  UNL     1       2.334   2.519  -0.004  1.00  0.00           H  
HETATM   25  H8  UNL     1      -0.013   2.315  -0.245  1.00  0.00           H  
HETATM   26  H9  UNL     1       1.493   0.125  -1.570  1.00  0.00           H  
HETATM   27  H10 UNL     1       0.849   1.619  -2.205  1.00  0.00           H  
HETATM   28  H11 UNL     1      -0.632  -0.796  -1.146  1.00  0.00           H  
HETATM   29  H12 UNL     1      -2.009  -1.167   1.504  1.00  0.00           H  
HETATM   30  H13 UNL     1      -2.138  -3.002  -1.023  1.00  0.00           H  
HETATM   31  H14 UNL     1      -3.112  -3.144   0.484  1.00  0.00           H  
HETATM   32  H15 UNL     1      -4.440  -2.355  -1.323  1.00  0.00           H  
HETATM   33  H16 UNL     1      -4.392  -1.165   0.049  1.00  0.00           H  
HETATM   34  H17 UNL     1      -2.882   1.190  -0.208  1.00  0.00           H  
HETATM   35  H18 UNL     1      -1.853   1.452  -1.689  1.00  0.00           H  
HETATM   36  H19 UNL     1      -3.514   2.044  -1.693  1.00  0.00           H  
HETATM   37  H20 UNL     1      -0.914  -4.061   2.821  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6    7   25
CONECT    6   26   27
CONECT    7    8    8    9
CONECT    9   10   28
CONECT   10   11   15   29
CONECT   11   12   30   31
CONECT   12   13   32   33
CONECT   13   14
CONECT   14   34   35   36
CONECT   15   16   16   17
CONECT   17   37
END

HMDB0028979
     RDKit          3D
Methionyl-Methionine
 37 36  0  0  0  0  0  0  0  0999 V2000
    5.1711    2.4074    0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2446    1.1938    1.6388 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7938    0.5830    0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8370    1.7290    0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753    1.3544   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196    0.8874   -1.4799 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2595    0.4036    0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5250    0.4908    1.8038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8262   -0.7139   -0.1295 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6329   -1.6739    0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6613   -2.3467   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7457   -1.5877   -0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4657   -0.3053   -1.9760 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8475    1.2206   -1.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101   -2.7353    1.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4926   -2.6220    0.9908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2510   -3.7724    1.9094 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4983    2.8781   -0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6481    3.1068    1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0105    1.8562    0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1266    0.2110   -0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3886   -0.2661    1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5423    2.1261    1.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341    2.5193   -0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0134    2.3146   -0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4934    0.1255   -1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8485    1.6194   -2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6324   -0.7961   -1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0092   -1.1672    1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383   -3.0019   -1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1117   -3.1444    0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4396   -2.3552   -1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3922   -1.1653    0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8818    1.1904   -0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8532    1.4522   -1.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5138    2.0442   -1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9141   -4.0606    2.8209 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  1  0
 10 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 17 37  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-Methionyl-L-methionine	HMDB
m-m Dipeptide	HMDB
Met-met	HMDB
Methionine methionine dipeptide	HMDB
Methionine-methionine dipeptide	HMDB
Methionylmethionine	HMDB
MM Dipeptide	HMDB
Methionylmethionine, (L-met-L-met)-isomer	HMDB
DL-Methionylmethionine	HMDB
2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-4-(methylsulfanyl)butanoate	HMDB
2-{[2-amino-1-hydroxy-4-(methylsulphanyl)butylidene]amino}-4-(methylsulphanyl)butanoate	HMDB
2-{[2-amino-1-hydroxy-4-(methylsulphanyl)butylidene]amino}-4-(methylsulphanyl)butanoic acid	HMDB

Chemical Formula

C₁₀H₂₀N₂O₃S₂

Average Molecular Weight

280.407

Monoisotopic Molecular Weight

280.091533896

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C10H20N2O3S2/c1-16-5-3-7(11)9(13)12-8(10(14)15)4-6-17-2/h7-8H,3-6,11H2,1-2H3,(H,12,13)(H,14,15)

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0028979)

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

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-2.08	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.03 g/L	ALOGPS
logP	-0.42	ALOGPS
logP	-2.1	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3.86	ChemAxon
pKa (Strongest Basic)	8.42	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	92.42 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	71.97 m³·mol⁻¹	ChemAxon
Polarizability	29.94 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]+	162.57	31661259
DarkChem	[M-H]-	161.593	31661259
DeepCCS	[M+H]+	164.292	30932474
DeepCCS	[M-H]-	160.346	30932474
DeepCCS	[M-2H]-	197.106	30932474
DeepCCS	[M+Na]+	173.107	30932474
AllCCS	[M+H]+	163.0	32859911
AllCCS	[M+H-H2O]+	160.2	32859911
AllCCS	[M+NH4]+	165.5	32859911
AllCCS	[M+Na]+	166.3	32859911
AllCCS	[M-H]-	161.1	32859911
AllCCS	[M+Na-2H]-	162.2	32859911
AllCCS	[M+HCOO]-	163.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methionyl-Methionine	CSCCC(N)C(=O)NC(CCSC)C(O)=O	3613.8	Standard polar	33892256
Methionyl-Methionine	CSCCC(N)C(=O)NC(CCSC)C(O)=O	2217.2	Standard non polar	33892256
Methionyl-Methionine	CSCCC(N)C(=O)NC(CCSC)C(O)=O	2488.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methionyl-Methionine,1TMS,isomer #1	CSCCC(N)C(=O)NC(CCSC)C(=O)O[Si](C)(C)C	2343.2	Semi standard non polar	33892256
Methionyl-Methionine,1TMS,isomer #2	CSCCC(NC(=O)C(CCSC)N[Si](C)(C)C)C(=O)O	2373.2	Semi standard non polar	33892256
Methionyl-Methionine,1TMS,isomer #3	CSCCC(N)C(=O)N(C(CCSC)C(=O)O)[Si](C)(C)C	2301.9	Semi standard non polar	33892256
Methionyl-Methionine,2TMS,isomer #1	CSCCC(N[Si](C)(C)C)C(=O)NC(CCSC)C(=O)O[Si](C)(C)C	2392.8	Semi standard non polar	33892256
Methionyl-Methionine,2TMS,isomer #1	CSCCC(N[Si](C)(C)C)C(=O)NC(CCSC)C(=O)O[Si](C)(C)C	2304.1	Standard non polar	33892256
Methionyl-Methionine,2TMS,isomer #2	CSCCC(N)C(=O)N(C(CCSC)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2304.8	Semi standard non polar	33892256
Methionyl-Methionine,2TMS,isomer #2	CSCCC(N)C(=O)N(C(CCSC)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2313.2	Standard non polar	33892256
Methionyl-Methionine,2TMS,isomer #3	CSCCC(N[Si](C)(C)C)C(=O)N(C(CCSC)C(=O)O)[Si](C)(C)C	2376.5	Semi standard non polar	33892256
Methionyl-Methionine,2TMS,isomer #3	CSCCC(N[Si](C)(C)C)C(=O)N(C(CCSC)C(=O)O)[Si](C)(C)C	2343.6	Standard non polar	33892256
Methionyl-Methionine,2TMS,isomer #4	CSCCC(NC(=O)C(CCSC)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2491.4	Semi standard non polar	33892256
Methionyl-Methionine,2TMS,isomer #4	CSCCC(NC(=O)C(CCSC)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2410.5	Standard non polar	33892256
Methionyl-Methionine,3TMS,isomer #1	CSCCC(NC(=O)C(CCSC)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2492.4	Semi standard non polar	33892256
Methionyl-Methionine,3TMS,isomer #1	CSCCC(NC(=O)C(CCSC)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2441.8	Standard non polar	33892256
Methionyl-Methionine,3TMS,isomer #2	CSCCC(N[Si](C)(C)C)C(=O)N(C(CCSC)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2358.1	Semi standard non polar	33892256
Methionyl-Methionine,3TMS,isomer #2	CSCCC(N[Si](C)(C)C)C(=O)N(C(CCSC)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2393.0	Standard non polar	33892256
Methionyl-Methionine,3TMS,isomer #3	CSCCC(C(=O)O)N(C(=O)C(CCSC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2524.0	Semi standard non polar	33892256
Methionyl-Methionine,3TMS,isomer #3	CSCCC(C(=O)O)N(C(=O)C(CCSC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2477.7	Standard non polar	33892256
Methionyl-Methionine,4TMS,isomer #1	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CCSC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2530.1	Semi standard non polar	33892256
Methionyl-Methionine,4TMS,isomer #1	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CCSC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2527.9	Standard non polar	33892256
Methionyl-Methionine,1TBDMS,isomer #1	CSCCC(N)C(=O)NC(CCSC)C(=O)O[Si](C)(C)C(C)(C)C	2603.2	Semi standard non polar	33892256
Methionyl-Methionine,1TBDMS,isomer #2	CSCCC(NC(=O)C(CCSC)N[Si](C)(C)C(C)(C)C)C(=O)O	2615.7	Semi standard non polar	33892256
Methionyl-Methionine,1TBDMS,isomer #3	CSCCC(N)C(=O)N(C(CCSC)C(=O)O)[Si](C)(C)C(C)(C)C	2545.3	Semi standard non polar	33892256
Methionyl-Methionine,2TBDMS,isomer #1	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCSC)C(=O)O[Si](C)(C)C(C)(C)C	2881.2	Semi standard non polar	33892256
Methionyl-Methionine,2TBDMS,isomer #1	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCSC)C(=O)O[Si](C)(C)C(C)(C)C	2722.4	Standard non polar	33892256
Methionyl-Methionine,2TBDMS,isomer #2	CSCCC(N)C(=O)N(C(CCSC)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2801.0	Semi standard non polar	33892256
Methionyl-Methionine,2TBDMS,isomer #2	CSCCC(N)C(=O)N(C(CCSC)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2725.9	Standard non polar	33892256
Methionyl-Methionine,2TBDMS,isomer #3	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCSC)C(=O)O)[Si](C)(C)C(C)(C)C	2866.6	Semi standard non polar	33892256
Methionyl-Methionine,2TBDMS,isomer #3	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCSC)C(=O)O)[Si](C)(C)C(C)(C)C	2723.8	Standard non polar	33892256
Methionyl-Methionine,2TBDMS,isomer #4	CSCCC(NC(=O)C(CCSC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2972.6	Semi standard non polar	33892256
Methionyl-Methionine,2TBDMS,isomer #4	CSCCC(NC(=O)C(CCSC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2788.4	Standard non polar	33892256
Methionyl-Methionine,3TBDMS,isomer #1	CSCCC(NC(=O)C(CCSC)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	3202.4	Semi standard non polar	33892256
Methionyl-Methionine,3TBDMS,isomer #1	CSCCC(NC(=O)C(CCSC)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	2993.2	Standard non polar	33892256
Methionyl-Methionine,3TBDMS,isomer #2	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCSC)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3080.6	Semi standard non polar	33892256
Methionyl-Methionine,3TBDMS,isomer #2	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCSC)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2946.7	Standard non polar	33892256
Methionyl-Methionine,3TBDMS,isomer #3	CSCCC(C(=O)O)N(C(=O)C(CCSC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3208.0	Semi standard non polar	33892256
Methionyl-Methionine,3TBDMS,isomer #3	CSCCC(C(=O)O)N(C(=O)C(CCSC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2992.2	Standard non polar	33892256
Methionyl-Methionine,4TBDMS,isomer #1	CSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CCSC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3413.8	Semi standard non polar	33892256
Methionyl-Methionine,4TBDMS,isomer #1	CSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CCSC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3203.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methionyl-Methionine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kai-9850000000-bcd240fcfddae89a18d7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methionyl-Methionine GC-MS (1 TMS) - 70eV, Positive	splash10-0fh0-9532000000-3fd2d36548011eadb705	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methionyl-Methionine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Methionine 10V, Positive-QTOF	splash10-0f89-0490000000-0b739651cd0ed96d7c02	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Methionine 20V, Positive-QTOF	splash10-0udr-4930000000-d2b923d1666275aad6cf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Methionine 40V, Positive-QTOF	splash10-0zg3-9300000000-b39810113866582781e8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Methionine 10V, Negative-QTOF	splash10-002b-5090000000-bac900dfe188caa0c268	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Methionine 20V, Negative-QTOF	splash10-0002-9220000000-311c8c8b82f54ae9a610	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Methionine 40V, Negative-QTOF	splash10-0002-9100000000-43e05d13d023b50dd1f3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Methionine 10V, Positive-QTOF	splash10-001i-0390000000-5a6a2fdf5446de41a5c5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Methionine 20V, Positive-QTOF	splash10-0ue9-2960000000-116aa51a0b34ff981dd9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Methionine 40V, Positive-QTOF	splash10-0ik9-9300000000-9ed3c136873d1bc79e5e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Methionine 10V, Negative-QTOF	splash10-004i-0090000000-37cd336791050b66de3c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Methionine 20V, Negative-QTOF	splash10-0002-9100000000-e909b3fce726e8224b05	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Methionine 40V, Negative-QTOF	splash10-0002-9000000000-e1d92d2a30bee517d754	2021-09-24	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

FDB112000

KNApSAcK ID

Not Available

Chemspider ID

94154

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

104294

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

Alfimova MV, Korovaitseva GI, Lezheiko TV, Golimbet VE: Effect of BDNF Val66Met polymorphism on normal variability of executive functions. Bull Exp Biol Med. 2012 Mar;152(5):606-9. [PubMed:22803145 ]
Hug GL, Bobrowski K, Kozubek H, Marciniak B: Photo-oxidation of methionine-containing peptides by the 4-carboxybenzophenone triplet state in aqueous solution. Competition between intramolecular two-centered three-electron bonded (S...S)+ and (S...N)+ formation. Photochem Photobiol. 2000 Jul;72(1):1-9. [PubMed:10911722 ]
Baker DH, Bafundo KW, Boebel KP, Czarnecki GL, Halpin KM: Methionine peptides as potential food supplements: efficacy and susceptibility to Maillard browning. J Nutr. 1984 Feb;114(2):292-7. [PubMed:6693991 ]
Marco-Pallares J, Nager W, Kramer UM, Cunillera T, Camara E, Cucurell D, Schule R, Schols L, Rodriguez-Fornells A, Munte TF: Neurophysiological markers of novelty processing are modulated by COMT and DRD4 genotypes. Neuroimage. 2010 Nov 15;53(3):962-9. doi: 10.1016/j.neuroimage.2010.02.012. Epub 2010 Feb 12. [PubMed:20156565 ]
Friedman M, Gumbmann MR: Nutritional value and safety of methionine derivatives, isomeric dipeptides and hydroxy analogs in mice. J Nutr. 1988 Mar;118(3):388-97. [PubMed:3351635 ]
Boebel KP, Baker DH: Efficacy of methionine peptides as determined by chick bioassay. J Nutr. 1982 Jun;112(6):1130-2. [PubMed:7086542 ]

Showing metabocard for Methionyl-Methionine (HMDB0028979)

MOL for HMDB0028979 (Methionyl-Methionine)

3D MOL for HMDB0028979 (Methionyl-Methionine)

3D SDF for HMDB0028979 (Methionyl-Methionine)

3D-SDF for HMDB0028979 (Methionyl-Methionine)

PDB for HMDB0028979 (Methionyl-Methionine)

3D PDB for HMDB0028979 (Methionyl-Methionine)

SMILES for HMDB0028979 (Methionyl-Methionine)

INCHI for HMDB0028979 (Methionyl-Methionine)

Structure for HMDB0028979 (Methionyl-Methionine)

3D Structure for HMDB0028979 (Methionyl-Methionine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra