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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:03:15 UTC

Update Date

2021-09-14 15:45:52 UTC

HMDB ID

HMDB0028986

Secondary Accession Numbers

HMDB28986

Metabolite Identification

Common Name

Methionyl-Valine

Description

Methionyl-Valine is a dipeptide composed of methionine and valine. 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

HMDB0028986
     RDKit          3D
Methionyl-Valine
 36 35  0  0  0  0  0  0  0  0999 V2000
    5.2595   -2.1455   -0.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588   -2.5930   -0.1345 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538   -1.2443   -0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8743   -0.0720    0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9173    1.0673    0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8149    1.5454   -0.8230 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5788    0.7213    1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4966    0.2831    2.2387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6128    0.8616    0.3159 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8802    0.5023    0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7285    1.7489    0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221    2.8285    0.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0100    1.6111    1.4026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219   -0.5129    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9489   -0.8874    0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9449    0.0462   -1.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8681   -1.6005   -0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1689   -1.5107   -1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8445   -3.0345   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4830   -1.6629    0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3750   -0.9585   -1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8486    0.2837    0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0906   -0.4027    1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3125    1.8705    1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3006    0.8777   -1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3887    2.4798   -0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5670    1.2294   -0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7183    0.1559    1.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4382    2.4096    1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9582   -1.3964   -0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7710   -0.2669    0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9453   -0.7805    1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1821   -1.9374    0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6676   -0.6885   -2.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3720    0.9625   -1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0456    0.2098   -1.4610 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  2  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  9 27  1  0
 10 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
M  END


  Mrv1652304062014042D          

 16 15  0  0  0  0            999 V2000
    6.0983   -4.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2882   -4.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181   -5.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7481   -4.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379   -4.5078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979   -3.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679   -3.1046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877   -4.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3177   -4.8196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476   -3.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974   -2.9487    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1127   -3.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4780   -2.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8283   -3.4164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 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
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028986

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H20N2O3S/c1-6(2)8(10(14)15)12-9(13)7(11)4-5-16-3/h6-8H,4-5,11H2,1-3H3,(H,12,13)(H,14,15)

> <INCHI_KEY>
BJFJQOMZCSHBMY-UHFFFAOYSA-N

> <FORMULA>
C10H20N2O3S

> <MOLECULAR_WEIGHT>
248.342

> <EXACT_MASS>
248.119463206

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
26.704152394332937

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.68

> <JCHEM_LOGP>
-1.8409214903923337

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.778885169563502

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9228968650100624

> <JCHEM_PKA_STRONGEST_BASIC>
8.415884366072582

> <JCHEM_POLAR_SURFACE_AREA>
92.42000000000002

> <JCHEM_REFRACTIVITY>
63.87900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
met-val

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028986
     RDKit          3D
Methionyl-Valine
 36 35  0  0  0  0  0  0  0  0999 V2000
    5.2595   -2.1455   -0.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588   -2.5930   -0.1345 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538   -1.2443   -0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8743   -0.0720    0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9173    1.0673    0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8149    1.5454   -0.8230 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5788    0.7213    1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4966    0.2831    2.2387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6128    0.8616    0.3159 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8802    0.5023    0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7285    1.7489    0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221    2.8285    0.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0100    1.6111    1.4026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219   -0.5129    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9489   -0.8874    0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9449    0.0462   -1.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8681   -1.6005   -0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1689   -1.5107   -1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8445   -3.0345   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4830   -1.6629    0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3750   -0.9585   -1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8486    0.2837    0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0906   -0.4027    1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3125    1.8705    1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3006    0.8777   -1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3887    2.4798   -0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5670    1.2294   -0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7183    0.1559    1.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4382    2.4096    1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9582   -1.3964   -0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7710   -0.2669    0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9453   -0.7805    1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1821   -1.9374    0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6676   -0.6885   -2.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3720    0.9625   -1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0456    0.2098   -1.4610 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  2  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  9 27  1  0
 10 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 16 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      11.383  -8.997   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.871  -9.288   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.367 -10.743   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.863  -8.124   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       7.351  -8.415   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       6.343  -7.251   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.847  -5.795   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.830  -7.542   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.326  -8.997   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.822  -6.377   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.310  -6.668   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0       1.302  -5.504   0.000  0.00  0.00           S+0
HETATM   13  C   UNK     0      -0.210  -5.795   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.367  -6.668   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.359  -5.504   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      10.879  -6.377   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   14                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14    4   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0028986
HETATM    1  C1  UNL     1       5.259  -2.145  -0.831  1.00  0.00           C  
HETATM    2  S1  UNL     1       3.659  -2.593  -0.135  1.00  0.00           S  
HETATM    3  C2  UNL     1       2.454  -1.244  -0.263  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.874  -0.072   0.603  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.917   1.067   0.537  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.815   1.545  -0.823  1.00  0.00           N  
HETATM    7  C5  UNL     1       0.579   0.721   1.067  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.497   0.283   2.239  1.00  0.00           O  
HETATM    9  N2  UNL     1      -0.613   0.862   0.316  1.00  0.00           N  
HETATM   10  C6  UNL     1      -1.880   0.502   0.907  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.728   1.749   0.866  1.00  0.00           C  
HETATM   12  O2  UNL     1      -2.322   2.828   0.389  1.00  0.00           O  
HETATM   13  O3  UNL     1      -4.010   1.611   1.403  1.00  0.00           O  
HETATM   14  C8  UNL     1      -2.622  -0.513   0.052  1.00  0.00           C  
HETATM   15  C9  UNL     1      -3.949  -0.887   0.684  1.00  0.00           C  
HETATM   16  C10 UNL     1      -2.945   0.046  -1.315  1.00  0.00           C  
HETATM   17  H1  UNL     1       5.868  -1.601  -0.082  1.00  0.00           H  
HETATM   18  H2  UNL     1       5.169  -1.511  -1.738  1.00  0.00           H  
HETATM   19  H3  UNL     1       5.844  -3.034  -1.121  1.00  0.00           H  
HETATM   20  H4  UNL     1       1.483  -1.663   0.112  1.00  0.00           H  
HETATM   21  H5  UNL     1       2.375  -0.959  -1.325  1.00  0.00           H  
HETATM   22  H6  UNL     1       3.849   0.284   0.184  1.00  0.00           H  
HETATM   23  H7  UNL     1       3.091  -0.403   1.636  1.00  0.00           H  
HETATM   24  H8  UNL     1       2.312   1.870   1.220  1.00  0.00           H  
HETATM   25  H9  UNL     1       1.301   0.878  -1.413  1.00  0.00           H  
HETATM   26  H10 UNL     1       1.389   2.480  -0.897  1.00  0.00           H  
HETATM   27  H11 UNL     1      -0.567   1.229  -0.673  1.00  0.00           H  
HETATM   28  H12 UNL     1      -1.718   0.156   1.923  1.00  0.00           H  
HETATM   29  H13 UNL     1      -4.438   2.410   1.893  1.00  0.00           H  
HETATM   30  H14 UNL     1      -1.958  -1.396  -0.033  1.00  0.00           H  
HETATM   31  H15 UNL     1      -4.771  -0.267   0.246  1.00  0.00           H  
HETATM   32  H16 UNL     1      -3.945  -0.781   1.769  1.00  0.00           H  
HETATM   33  H17 UNL     1      -4.182  -1.937   0.344  1.00  0.00           H  
HETATM   34  H18 UNL     1      -2.668  -0.688  -2.125  1.00  0.00           H  
HETATM   35  H19 UNL     1      -2.372   0.962  -1.550  1.00  0.00           H  
HETATM   36  H20 UNL     1      -4.046   0.210  -1.461  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6    7   24
CONECT    6   25   26
CONECT    7    8    8    9
CONECT    9   10   27
CONECT   10   11   14   28
CONECT   11   12   12   13
CONECT   13   29
CONECT   14   15   16   30
CONECT   15   31   32   33
CONECT   16   34   35   36
END

HMDB0028986
     RDKit          3D
Methionyl-Valine
 36 35  0  0  0  0  0  0  0  0999 V2000
    5.2595   -2.1455   -0.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588   -2.5930   -0.1345 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538   -1.2443   -0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8743   -0.0720    0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9173    1.0673    0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8149    1.5454   -0.8230 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5788    0.7213    1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4966    0.2831    2.2387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6128    0.8616    0.3159 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8802    0.5023    0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7285    1.7489    0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221    2.8285    0.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0100    1.6111    1.4026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219   -0.5129    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9489   -0.8874    0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9449    0.0462   -1.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8681   -1.6005   -0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1689   -1.5107   -1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8445   -3.0345   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4830   -1.6629    0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3750   -0.9585   -1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8486    0.2837    0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0906   -0.4027    1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3125    1.8705    1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3006    0.8777   -1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3887    2.4798   -0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5670    1.2294   -0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7183    0.1559    1.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4382    2.4096    1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9582   -1.3964   -0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7710   -0.2669    0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9453   -0.7805    1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1821   -1.9374    0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6676   -0.6885   -2.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3720    0.9625   -1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0456    0.2098   -1.4610 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  2  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  9 27  1  0
 10 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-Methionyl-L-valine	HMDB
m-V Dipeptide	HMDB
Met-val	HMDB
Methionine valine dipeptide	HMDB
Methionine-valine dipeptide	HMDB
Methionylvaline	HMDB
MV Dipeptide	HMDB
2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-3-methylbutanoate	HMDB
2-{[2-amino-1-hydroxy-4-(methylsulphanyl)butylidene]amino}-3-methylbutanoate	HMDB
2-{[2-amino-1-hydroxy-4-(methylsulphanyl)butylidene]amino}-3-methylbutanoic acid	HMDB

Chemical Formula

C₁₀H₂₀N₂O₃S

Average Molecular Weight

248.342

Monoisotopic Molecular Weight

248.119463206

IUPAC Name

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

Traditional Name

met-val

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C10H20N2O3S/c1-6(2)8(10(14)15)12-9(13)7(11)4-5-16-3/h6-8H,4-5,11H2,1-3H3,(H,12,13)(H,14,15)

InChI Key

BJFJQOMZCSHBMY-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 or derivatives
N-acyl-alpha-amino acid
Valine or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Branched fatty acid
Methyl-branched fatty acid
Fatty acyl
Fatty acid
Fatty amide
N-acyl-amine
Carboxylic acid salt
Amino acid or derivatives
Secondary carboxylic acid amide
Amino acid
Carboxamide group
Carboxylic acid
Dialkylthioether
Monocarboxylic acid or derivatives
Sulfenyl compound
Thioether
Amine
Organic zwitterion
Organic oxygen compound
Primary aliphatic amine
Organic nitrogen compound
Organic salt
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Primary amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Feces (PMID: 27275383)

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	-1.84	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.86 g/L	ALOGPS
logP	-0.68	ALOGPS
logP	-1.8	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	3.92	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	7	ChemAxon
Refractivity	63.88 m³·mol⁻¹	ChemAxon
Polarizability	26.7 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	156.612	31661259
DarkChem	[M-H]-	152.526	31661259
DeepCCS	[M+H]+	158.187	30932474
DeepCCS	[M-H]-	154.57	30932474
DeepCCS	[M-2H]-	190.942	30932474
DeepCCS	[M+Na]+	166.9	30932474
AllCCS	[M+H]+	156.5	32859911
AllCCS	[M+H-H2O]+	153.4	32859911
AllCCS	[M+NH4]+	159.3	32859911
AllCCS	[M+Na]+	160.1	32859911
AllCCS	[M-H]-	156.6	32859911
AllCCS	[M+Na-2H]-	157.7	32859911
AllCCS	[M+HCOO]-	159.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methionyl-Valine	CSCCC(N)C(=O)NC(C(C)C)C(O)=O	2953.0	Standard polar	33892256
Methionyl-Valine	CSCCC(N)C(=O)NC(C(C)C)C(O)=O	1932.4	Standard non polar	33892256
Methionyl-Valine	CSCCC(N)C(=O)NC(C(C)C)C(O)=O	2062.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methionyl-Valine,1TMS,isomer #1	CSCCC(N)C(=O)NC(C(=O)O[Si](C)(C)C)C(C)C	2037.6	Semi standard non polar	33892256
Methionyl-Valine,1TMS,isomer #2	CSCCC(N[Si](C)(C)C)C(=O)NC(C(=O)O)C(C)C	2061.8	Semi standard non polar	33892256
Methionyl-Valine,1TMS,isomer #3	CSCCC(N)C(=O)N(C(C(=O)O)C(C)C)[Si](C)(C)C	2024.0	Semi standard non polar	33892256
Methionyl-Valine,2TMS,isomer #1	CSCCC(N[Si](C)(C)C)C(=O)NC(C(=O)O[Si](C)(C)C)C(C)C	2092.6	Semi standard non polar	33892256
Methionyl-Valine,2TMS,isomer #1	CSCCC(N[Si](C)(C)C)C(=O)NC(C(=O)O[Si](C)(C)C)C(C)C	2034.1	Standard non polar	33892256
Methionyl-Valine,2TMS,isomer #2	CSCCC(N)C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	2031.8	Semi standard non polar	33892256
Methionyl-Valine,2TMS,isomer #2	CSCCC(N)C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	2048.3	Standard non polar	33892256
Methionyl-Valine,2TMS,isomer #3	CSCCC(C(=O)NC(C(=O)O)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	2221.4	Semi standard non polar	33892256
Methionyl-Valine,2TMS,isomer #3	CSCCC(C(=O)NC(C(=O)O)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	2087.3	Standard non polar	33892256
Methionyl-Valine,2TMS,isomer #4	CSCCC(N[Si](C)(C)C)C(=O)N(C(C(=O)O)C(C)C)[Si](C)(C)C	2097.5	Semi standard non polar	33892256
Methionyl-Valine,2TMS,isomer #4	CSCCC(N[Si](C)(C)C)C(=O)N(C(C(=O)O)C(C)C)[Si](C)(C)C	2050.5	Standard non polar	33892256
Methionyl-Valine,3TMS,isomer #1	CSCCC(C(=O)NC(C(=O)O[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	2215.2	Semi standard non polar	33892256
Methionyl-Valine,3TMS,isomer #1	CSCCC(C(=O)NC(C(=O)O[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	2170.0	Standard non polar	33892256
Methionyl-Valine,3TMS,isomer #2	CSCCC(N[Si](C)(C)C)C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	2109.0	Semi standard non polar	33892256
Methionyl-Valine,3TMS,isomer #2	CSCCC(N[Si](C)(C)C)C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	2126.7	Standard non polar	33892256
Methionyl-Valine,3TMS,isomer #3	CSCCC(C(=O)N(C(C(=O)O)C(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2239.2	Semi standard non polar	33892256
Methionyl-Valine,3TMS,isomer #3	CSCCC(C(=O)N(C(C(=O)O)C(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2190.0	Standard non polar	33892256
Methionyl-Valine,4TMS,isomer #1	CSCCC(C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2262.7	Semi standard non polar	33892256
Methionyl-Valine,4TMS,isomer #1	CSCCC(C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2265.6	Standard non polar	33892256
Methionyl-Valine,1TBDMS,isomer #1	CSCCC(N)C(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)C	2286.8	Semi standard non polar	33892256
Methionyl-Valine,1TBDMS,isomer #2	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)NC(C(=O)O)C(C)C	2301.7	Semi standard non polar	33892256
Methionyl-Valine,1TBDMS,isomer #3	CSCCC(N)C(=O)N(C(C(=O)O)C(C)C)[Si](C)(C)C(C)(C)C	2256.4	Semi standard non polar	33892256
Methionyl-Valine,2TBDMS,isomer #1	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)C	2549.5	Semi standard non polar	33892256
Methionyl-Valine,2TBDMS,isomer #1	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)C	2450.3	Standard non polar	33892256
Methionyl-Valine,2TBDMS,isomer #2	CSCCC(N)C(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	2503.4	Semi standard non polar	33892256
Methionyl-Valine,2TBDMS,isomer #2	CSCCC(N)C(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	2460.4	Standard non polar	33892256
Methionyl-Valine,2TBDMS,isomer #3	CSCCC(C(=O)NC(C(=O)O)C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2655.2	Semi standard non polar	33892256
Methionyl-Valine,2TBDMS,isomer #3	CSCCC(C(=O)NC(C(=O)O)C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2485.1	Standard non polar	33892256
Methionyl-Valine,2TBDMS,isomer #4	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(C(=O)O)C(C)C)[Si](C)(C)C(C)(C)C	2564.0	Semi standard non polar	33892256
Methionyl-Valine,2TBDMS,isomer #4	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(C(=O)O)C(C)C)[Si](C)(C)C(C)(C)C	2441.5	Standard non polar	33892256
Methionyl-Valine,3TBDMS,isomer #1	CSCCC(C(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2875.3	Semi standard non polar	33892256
Methionyl-Valine,3TBDMS,isomer #1	CSCCC(C(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2729.4	Standard non polar	33892256
Methionyl-Valine,3TBDMS,isomer #2	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	2781.4	Semi standard non polar	33892256
Methionyl-Valine,3TBDMS,isomer #2	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	2695.7	Standard non polar	33892256
Methionyl-Valine,3TBDMS,isomer #3	CSCCC(C(=O)N(C(C(=O)O)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	2904.1	Semi standard non polar	33892256
Methionyl-Valine,3TBDMS,isomer #3	CSCCC(C(=O)N(C(C(=O)O)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	2723.0	Standard non polar	33892256
Methionyl-Valine,4TBDMS,isomer #1	CSCCC(C(=O)N(C(C(=O)O[Si](C)(C)C(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	3135.4	Semi standard non polar	33892256
Methionyl-Valine,4TBDMS,isomer #1	CSCCC(C(=O)N(C(C(=O)O[Si](C)(C)C(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	2963.6	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-Valine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uec-9410000000-ce9bfbb35552dce41fc6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methionyl-Valine GC-MS (1 TMS) - 70eV, Positive	splash10-0fkc-9210000000-a6ce1bf7adf8f66d097b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methionyl-Valine 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-Valine 10V, Positive-QTOF	splash10-0uea-1490000000-c018daf00b335a5a0fba	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Valine 20V, Positive-QTOF	splash10-0uki-9620000000-56a9ba6325ac72ddfb50	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Valine 40V, Positive-QTOF	splash10-0btl-9000000000-9a26fa41e16fe617916e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Valine 10V, Negative-QTOF	splash10-0002-5190000000-03e2145c4e715c530472	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Valine 20V, Negative-QTOF	splash10-0002-9120000000-9bfecc6185146e65993a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Valine 40V, Negative-QTOF	splash10-0002-9100000000-de21307eb2aedfb3d895	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Valine 10V, Positive-QTOF	splash10-0002-0290000000-ec7865c602462255340b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Valine 20V, Positive-QTOF	splash10-0uea-4940000000-9cb2a8e8eaa5be27add6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Valine 40V, Positive-QTOF	splash10-0ab9-9100000000-5e09527e3f71d446e607	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Valine 10V, Negative-QTOF	splash10-002b-0090000000-c79d04072ba89419077b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Valine 20V, Negative-QTOF	splash10-0002-7950000000-894b35de564c8f406d13	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methionyl-Valine 40V, Negative-QTOF	splash10-0002-9100000000-371cba8f63392ad51795	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal Cancer	27275383	details

Associated Disorders and Diseases

Disease References

Colorectal cancer
Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB112006

KNApSAcK ID

Not Available

Chemspider ID

10439221

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23274410

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

Elson NA, Adams SL, Merrick WC, Safer B, Anderson WF: Comparison of fMet-tRNAf and Met-tRNAf from Escherichia coli and rabbit liver in initiation of hemoglobin synthesis. J Biol Chem. 1975 Apr 25;250(8):3074-9. [PubMed:1091646 ]
Wu JM, Cheung CP, Suhadolnik RJ: Stimulation and inhibition of the protein synthetic process by NAD+ in lysed rabbit reticulocytes. J Biol Chem. 1978 Oct 25;253(20):7295-300. [PubMed:212421 ]

Showing metabocard for Methionyl-Valine (HMDB0028986)

MOL for HMDB0028986 (Methionyl-Valine)

3D MOL for HMDB0028986 (Methionyl-Valine)

3D SDF for HMDB0028986 (Methionyl-Valine)

3D-SDF for HMDB0028986 (Methionyl-Valine)

PDB for HMDB0028986 (Methionyl-Valine)

3D PDB for HMDB0028986 (Methionyl-Valine)

SMILES for HMDB0028986 (Methionyl-Valine)

INCHI for HMDB0028986 (Methionyl-Valine)

Structure for HMDB0028986 (Methionyl-Valine)

3D Structure for HMDB0028986 (Methionyl-Valine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra