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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:03:49 UTC

Update Date

2021-09-14 15:46:18 UTC

HMDB ID

HMDB0029133

Secondary Accession Numbers

HMDB29133

Metabolite Identification

Common Name

Valylmethionine

Description

Valylmethionine is a dipeptide composed of valine and methionine. It is an incomplete breakdown product of protein digestion or protein catabolism. Dipeptides are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Some dipeptides are known to have physiological or cell-signalling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.

Structure

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

HMDB0029133
     RDKit          3D
Valylmethionine
 36 35  0  0  0  0  0  0  0  0999 V2000
    4.0640    0.3798   -2.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9869   -0.9908   -0.9163 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7920   -0.3842    0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4511    0.2646    0.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3575   -0.6938    0.5201 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0600   -0.0165    0.6028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7063    0.1262   -0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2527   -0.3382   -1.6745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0280    0.7771   -0.6564 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4590    0.8829   -2.0107 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1015    0.0817    0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3796    0.8931   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451    0.1274    1.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3138   -1.8080    1.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3416   -1.9936    2.2598 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3378   -2.7209    1.5582 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3945    1.3120   -1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0698    0.5662   -2.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    0.1251   -2.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9001   -1.2307    1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6182    0.3531    1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3273    0.5628    1.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4499    1.1728    0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5187   -0.9981   -0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471    0.3366    1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9376    1.8015   -0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3929    1.2340   -2.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7342    1.1380   -2.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2233   -0.9410   -0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1359    1.9454   -0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0097    0.7722    0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9641    0.4559   -0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2950   -0.7443    2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8654    0.0583    2.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4397    1.1056    1.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2751   -3.6124    2.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
  5 14  1  0
 14 15  2  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  6
  6 25  1  0
  9 26  1  1
 10 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
 16 36  1  0
M  END


  Mrv1652304062014262D          

 16 15  0  0  0  0            999 V2000
10023.927210024.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10024.644310024.5123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10025.358710024.1004    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10026.073110024.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10026.787610024.1004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10026.073110025.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10023.213810024.5123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10022.498410024.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10021.784910024.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10022.498410023.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10023.213810025.3371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10023.927210023.2754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10025.358710023.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10026.074910022.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10027.507410022.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10026.791210023.2754    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 12  2  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
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  3 13  1  6  0  0  0
 13 14  1  0  0  0  0
 16 14  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029133

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H20N2O3S/c1-6(2)8(11)9(13)12-7(10(14)15)4-5-16-3/h6-8H,4-5,11H2,1-3H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1

> <INCHI_KEY>
YSGSDAIMSCVPHG-YUMQZZPRSA-N

> <FORMULA>
C10H20N2O3S

> <MOLECULAR_WEIGHT>
248.34

> <EXACT_MASS>
248.119463686

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
26.40438339745933

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-amino-3-methylbutanamido]-4-(methylsulfanyl)butanoic acid

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
-1.841126061179622

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.838316279623609

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.926184552980644

> <JCHEM_PKA_STRONGEST_BASIC>
8.514468169491735

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
63.879000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-amino-3-methylbutanamido]-4-(methylsulfanyl)butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029133
     RDKit          3D
Valylmethionine
 36 35  0  0  0  0  0  0  0  0999 V2000
    4.0640    0.3798   -2.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9869   -0.9908   -0.9163 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7920   -0.3842    0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4511    0.2646    0.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3575   -0.6938    0.5201 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0600   -0.0165    0.6028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7063    0.1262   -0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2527   -0.3382   -1.6745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0280    0.7771   -0.6564 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4590    0.8829   -2.0107 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1015    0.0817    0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3796    0.8931   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451    0.1274    1.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3138   -1.8080    1.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3416   -1.9936    2.2598 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3378   -2.7209    1.5582 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3945    1.3120   -1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0698    0.5662   -2.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    0.1251   -2.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9001   -1.2307    1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6182    0.3531    1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3273    0.5628    1.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4499    1.1728    0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5187   -0.9981   -0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471    0.3366    1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9376    1.8015   -0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3929    1.2340   -2.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7342    1.1380   -2.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2233   -0.9410   -0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1359    1.9454   -0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0097    0.7722    0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9641    0.4559   -0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2950   -0.7443    2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8654    0.0583    2.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4397    1.1056    1.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2751   -3.6124    2.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
  5 14  1  0
 14 15  2  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  6
  6 25  1  0
  9 26  1  1
 10 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 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    8711.3318711.654   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    8712.6698712.423   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    8714.0038711.654   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8715.3368712.423   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8716.6708711.654   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8715.3368713.963   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8709.9998712.423   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8708.6648711.654   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8707.3328712.423   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8708.6648710.114   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0    8709.9998713.963   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0    8711.3318710.114   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0    8714.0038710.114   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8715.3408709.342   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8718.0148709.342   0.000  0.00  0.00           C+0
HETATM   16  S   UNK     0    8716.6778710.114   0.000  0.00  0.00           S+0
CONECT    1    2    7   12                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    1    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7                                                            
CONECT   12    1                                                            
CONECT   13    3   14                                                       
CONECT   14   13   16                                                       
CONECT   15   16                                                            
CONECT   16   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0029133
HETATM    1  C1  UNL     1       4.064   0.380  -2.098  1.00  0.00           C  
HETATM    2  S1  UNL     1       3.987  -0.991  -0.916  1.00  0.00           S  
HETATM    3  C2  UNL     1       3.792  -0.384   0.787  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.451   0.265   0.881  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.358  -0.694   0.520  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.060  -0.016   0.603  1.00  0.00           N  
HETATM    7  C5  UNL     1      -0.706   0.126  -0.561  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.253  -0.338  -1.675  1.00  0.00           O  
HETATM    9  C6  UNL     1      -2.028   0.777  -0.656  1.00  0.00           C  
HETATM   10  N2  UNL     1      -2.459   0.883  -2.011  1.00  0.00           N  
HETATM   11  C7  UNL     1      -3.102   0.082   0.155  1.00  0.00           C  
HETATM   12  C8  UNL     1      -4.380   0.893  -0.087  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.845   0.127   1.640  1.00  0.00           C  
HETATM   14  C10 UNL     1       1.314  -1.808   1.473  1.00  0.00           C  
HETATM   15  O2  UNL     1       0.342  -1.994   2.260  1.00  0.00           O  
HETATM   16  O3  UNL     1       2.338  -2.721   1.558  1.00  0.00           O  
HETATM   17  H1  UNL     1       4.395   1.312  -1.634  1.00  0.00           H  
HETATM   18  H2  UNL     1       3.070   0.566  -2.576  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.759   0.125  -2.936  1.00  0.00           H  
HETATM   20  H4  UNL     1       3.900  -1.231   1.470  1.00  0.00           H  
HETATM   21  H5  UNL     1       4.618   0.353   1.024  1.00  0.00           H  
HETATM   22  H6  UNL     1       2.327   0.563   1.962  1.00  0.00           H  
HETATM   23  H7  UNL     1       2.450   1.173   0.233  1.00  0.00           H  
HETATM   24  H8  UNL     1       1.519  -0.998  -0.518  1.00  0.00           H  
HETATM   25  H9  UNL     1      -0.247   0.337   1.507  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.938   1.801  -0.242  1.00  0.00           H  
HETATM   27  H11 UNL     1      -3.393   1.234  -2.171  1.00  0.00           H  
HETATM   28  H12 UNL     1      -1.734   1.138  -2.694  1.00  0.00           H  
HETATM   29  H13 UNL     1      -3.223  -0.941  -0.208  1.00  0.00           H  
HETATM   30  H14 UNL     1      -4.136   1.945  -0.233  1.00  0.00           H  
HETATM   31  H15 UNL     1      -5.010   0.772   0.816  1.00  0.00           H  
HETATM   32  H16 UNL     1      -4.964   0.456  -0.924  1.00  0.00           H  
HETATM   33  H17 UNL     1      -2.295  -0.744   2.031  1.00  0.00           H  
HETATM   34  H18 UNL     1      -3.865   0.058   2.131  1.00  0.00           H  
HETATM   35  H19 UNL     1      -2.440   1.106   1.960  1.00  0.00           H  
HETATM   36  H20 UNL     1       2.275  -3.612   2.033  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   14   24
CONECT    6    7   25
CONECT    7    8    8    9
CONECT    9   10   11   26
CONECT   10   27   28
CONECT   11   12   13   29
CONECT   12   30   31   32
CONECT   13   33   34   35
CONECT   14   15   15   16
CONECT   16   36
END

HMDB0029133
     RDKit          3D
Valylmethionine
 36 35  0  0  0  0  0  0  0  0999 V2000
    4.0640    0.3798   -2.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9869   -0.9908   -0.9163 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7920   -0.3842    0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4511    0.2646    0.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3575   -0.6938    0.5201 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0600   -0.0165    0.6028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7063    0.1262   -0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2527   -0.3382   -1.6745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0280    0.7771   -0.6564 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4590    0.8829   -2.0107 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1015    0.0817    0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3796    0.8931   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451    0.1274    1.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3138   -1.8080    1.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3416   -1.9936    2.2598 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3378   -2.7209    1.5582 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3945    1.3120   -1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0698    0.5662   -2.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    0.1251   -2.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9001   -1.2307    1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6182    0.3531    1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3273    0.5628    1.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4499    1.1728    0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5187   -0.9981   -0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471    0.3366    1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9376    1.8015   -0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3929    1.2340   -2.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7342    1.1380   -2.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2233   -0.9410   -0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1359    1.9454   -0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0097    0.7722    0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9641    0.4559   -0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2950   -0.7443    2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8654    0.0583    2.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4397    1.1056    1.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2751   -3.6124    2.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
  5 14  1  0
 14 15  2  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  6
  6 25  1  0
  9 26  1  1
 10 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
 16 36  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-Val-L-met	ChEBI
Valyl-methionine	ChEBI
VM	ChEBI
L-Valyl-L-methionine	HMDB
N-L-Valyl-L-methionine	HMDB
N-Valylmethionine	HMDB
V-m Dipeptide	HMDB
VM Dipeptide	HMDB
Val-met	HMDB
Valine methionine dipeptide	HMDB
Valine-methionine dipeptide	HMDB
Valylmethionine	ChEBI

Chemical Formula

C₁₀H₂₀N₂O₃S

Average Molecular Weight

248.34

Monoisotopic Molecular Weight

248.119463686

IUPAC Name

(2S)-2-[(2S)-2-amino-3-methylbutanamido]-4-(methylsulfanyl)butanoic acid

Traditional Name

(2S)-2-[(2S)-2-amino-3-methylbutanamido]-4-(methylsulfanyl)butanoic acid

CAS Registry Number

14486-09-0

SMILES

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

InChI Identifier

InChI=1S/C10H20N2O3S/c1-6(2)8(11)9(13)12-7(10(14)15)4-5-16-3/h6-8H,4-5,11H2,1-3H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1

InChI Key

YSGSDAIMSCVPHG-YUMQZZPRSA-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
N-acyl-l-alpha-amino acid
Valine or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Thia fatty acid
Branched fatty acid
Fatty acyl
Fatty acid
Fatty amide
N-acyl-amine
Amino acid
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid salt
Amino acid or derivatives
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

dipeptide (CHEBI:75015 )

Ontology

Not Available

Feces (PMID: 27275383)

Source

Endogenous

Endogenous (HMDB: HMDB0029133)

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	-1.84	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.88 g/L	ALOGPS
logP	-0.93	ALOGPS
logP	-1.8	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	3.93	ChemAxon
pKa (Strongest Basic)	8.51	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	26.4 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	163.003	30932474
DeepCCS	[M-H]-	160.645	30932474
DeepCCS	[M-2H]-	193.531	30932474
DeepCCS	[M+Na]+	169.096	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.19 minutes	32390414
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.01 minutes	32390414
Predicted by Siyang on May 30, 2022	10.7108 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.42 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	192.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1158.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	229.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	86.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	151.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	68.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	292.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	366.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	329.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	713.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	306.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	878.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	198.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	220.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	338.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	426.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	99.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Valylmethionine	CSCC[C@H](NC(=O)[C@@H](N)C(C)C)C(O)=O	3034.7	Standard polar	33892256
Valylmethionine	CSCC[C@H](NC(=O)[C@@H](N)C(C)C)C(O)=O	1995.2	Standard non polar	33892256
Valylmethionine	CSCC[C@H](NC(=O)[C@@H](N)C(C)C)C(O)=O	2057.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Valylmethionine,1TMS,isomer #1	CSCC[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)O[Si](C)(C)C	2026.6	Semi standard non polar	33892256
Valylmethionine,1TMS,isomer #2	CSCC[C@H](NC(=O)[C@@H](N[Si](C)(C)C)C(C)C)C(=O)O	2047.9	Semi standard non polar	33892256
Valylmethionine,1TMS,isomer #3	CSCC[C@@H](C(=O)O)N(C(=O)[C@@H](N)C(C)C)[Si](C)(C)C	1995.3	Semi standard non polar	33892256
Valylmethionine,2TMS,isomer #1	CSCC[C@H](NC(=O)[C@@H](N[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	2098.0	Semi standard non polar	33892256
Valylmethionine,2TMS,isomer #1	CSCC[C@H](NC(=O)[C@@H](N[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	2035.0	Standard non polar	33892256
Valylmethionine,2TMS,isomer #2	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)C(C)C)[Si](C)(C)C	1993.7	Semi standard non polar	33892256
Valylmethionine,2TMS,isomer #2	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)C(C)C)[Si](C)(C)C	2071.6	Standard non polar	33892256
Valylmethionine,2TMS,isomer #3	CSCC[C@@H](C(=O)O)N(C(=O)[C@@H](N[Si](C)(C)C)C(C)C)[Si](C)(C)C	2038.9	Semi standard non polar	33892256
Valylmethionine,2TMS,isomer #3	CSCC[C@@H](C(=O)O)N(C(=O)[C@@H](N[Si](C)(C)C)C(C)C)[Si](C)(C)C	2051.0	Standard non polar	33892256
Valylmethionine,2TMS,isomer #4	CSCC[C@H](NC(=O)[C@H](C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2193.5	Semi standard non polar	33892256
Valylmethionine,2TMS,isomer #4	CSCC[C@H](NC(=O)[C@H](C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2105.9	Standard non polar	33892256
Valylmethionine,3TMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N[Si](C)(C)C)C(C)C)[Si](C)(C)C	2038.3	Semi standard non polar	33892256
Valylmethionine,3TMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N[Si](C)(C)C)C(C)C)[Si](C)(C)C	2106.8	Standard non polar	33892256
Valylmethionine,3TMS,isomer #2	CSCC[C@H](NC(=O)[C@H](C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2188.6	Semi standard non polar	33892256
Valylmethionine,3TMS,isomer #2	CSCC[C@H](NC(=O)[C@H](C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2181.0	Standard non polar	33892256
Valylmethionine,3TMS,isomer #3	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2190.8	Semi standard non polar	33892256
Valylmethionine,3TMS,isomer #3	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2211.8	Standard non polar	33892256
Valylmethionine,4TMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2232.4	Semi standard non polar	33892256
Valylmethionine,4TMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2273.0	Standard non polar	33892256
Valylmethionine,1TBDMS,isomer #1	CSCC[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2269.5	Semi standard non polar	33892256
Valylmethionine,1TBDMS,isomer #2	CSCC[C@H](NC(=O)[C@@H](N[Si](C)(C)C(C)(C)C)C(C)C)C(=O)O	2288.2	Semi standard non polar	33892256
Valylmethionine,1TBDMS,isomer #3	CSCC[C@@H](C(=O)O)N(C(=O)[C@@H](N)C(C)C)[Si](C)(C)C(C)(C)C	2227.8	Semi standard non polar	33892256
Valylmethionine,2TBDMS,isomer #1	CSCC[C@H](NC(=O)[C@@H](N[Si](C)(C)C(C)(C)C)C(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2538.5	Semi standard non polar	33892256
Valylmethionine,2TBDMS,isomer #1	CSCC[C@H](NC(=O)[C@@H](N[Si](C)(C)C(C)(C)C)C(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2457.7	Standard non polar	33892256
Valylmethionine,2TBDMS,isomer #2	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)C(C)C)[Si](C)(C)C(C)(C)C	2457.6	Semi standard non polar	33892256
Valylmethionine,2TBDMS,isomer #2	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)C(C)C)[Si](C)(C)C(C)(C)C	2491.7	Standard non polar	33892256
Valylmethionine,2TBDMS,isomer #3	CSCC[C@@H](C(=O)O)N(C(=O)[C@@H](N[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	2512.4	Semi standard non polar	33892256
Valylmethionine,2TBDMS,isomer #3	CSCC[C@@H](C(=O)O)N(C(=O)[C@@H](N[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	2445.4	Standard non polar	33892256
Valylmethionine,2TBDMS,isomer #4	CSCC[C@H](NC(=O)[C@H](C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2661.8	Semi standard non polar	33892256
Valylmethionine,2TBDMS,isomer #4	CSCC[C@H](NC(=O)[C@H](C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2504.0	Standard non polar	33892256
Valylmethionine,3TBDMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	2740.7	Semi standard non polar	33892256
Valylmethionine,3TBDMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	2670.4	Standard non polar	33892256
Valylmethionine,3TBDMS,isomer #2	CSCC[C@H](NC(=O)[C@H](C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2901.1	Semi standard non polar	33892256
Valylmethionine,3TBDMS,isomer #2	CSCC[C@H](NC(=O)[C@H](C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2732.5	Standard non polar	33892256
Valylmethionine,3TBDMS,isomer #3	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2868.4	Semi standard non polar	33892256
Valylmethionine,3TBDMS,isomer #3	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2749.3	Standard non polar	33892256
Valylmethionine,4TBDMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3109.2	Semi standard non polar	33892256
Valylmethionine,4TBDMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2970.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Valylmethionine 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 - Valylmethionine 10V, Positive-QTOF	splash10-0udj-0980000000-094769a697207ff2997f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valylmethionine 20V, Positive-QTOF	splash10-0udi-4900000000-7a5fb3f37ca40901a600	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valylmethionine 40V, Positive-QTOF	splash10-03k9-9100000000-80bbc685b4c44a538bae	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valylmethionine 10V, Negative-QTOF	splash10-0002-0090000000-d54026a1955dccfb8618	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valylmethionine 20V, Negative-QTOF	splash10-0002-9200000000-98214019143c7c87b3dd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valylmethionine 40V, Negative-QTOF	splash10-0002-9000000000-e1d92d2a30bee517d754	2021-09-22	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

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details

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
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	27015276	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	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 ]
Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB112135

KNApSAcK ID

Not Available

Chemspider ID

5361146

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6993038

PDB ID

Not Available

ChEBI ID

75015

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

Glaser B, Moskvina V, Kirov G, Murphy KC, Williams H, Williams N, Owen MJ, O'Donovan MC: Analysis of ProDH, COMT and ZDHHC8 risk variants does not support individual or interactive effects on schizophrenia susceptibility. Schizophr Res. 2006 Oct;87(1-3):21-7. Epub 2006 Jul 21. [PubMed:16860541 ]
Ishikawa Y, Mukawa J, Kinjo T, Mekaru S, Miyazato H, Takara E, Kuda H: [Crossed cerebellar diaschisis in putaminal hemorrhage--evaluation by the Xe-133 clearance method]. No To Shinkei. 1994 Apr;46(4):335-40. [PubMed:8024832 ]
Brunner EJ, Kivimaki M, Siegrist J, Theorell T, Luukkonen R, Riihimaki H, Vahtera J, Kirjonen J, Leino-Arjas P: Is the effect of work stress on cardiovascular mortality confounded by socioeconomic factors in the Valmet study? J Epidemiol Community Health. 2004 Dec;58(12):1019-20. [PubMed:15547064 ]
Colzato LS, van Muijden J, Band GP, Hommel B: Genetic Modulation of Training and Transfer in Older Adults: BDNF ValMet Polymorphism is Associated with Wider Useful Field of View. Front Psychol. 2011 Sep 1;2:199. doi: 10.3389/fpsyg.2011.00199. eCollection 2011. [PubMed:21909331 ]
Henquet C, Rosa A, Delespaul P, Papiol S, Fananas L, van Os J, Myin-Germeys I: COMT ValMet moderation of cannabis-induced psychosis: a momentary assessment study of 'switching on' hallucinations in the flow of daily life. Acta Psychiatr Scand. 2009 Feb;119(2):156-60. doi: 10.1111/j.1600-0447.2008.01265.x. Epub 2008 Sep 18. [PubMed:18808401 ]
Zhang K, Zheng Z, Gao X, Li J, Zhang F: Possible relationship between the COMT gene ValMet polymorphism and psychometric IQ in girls of the Qinba region in China. Neuropsychobiology. 2007;56(2-3):98-103. doi: 10.1159/000112950. Epub 2008 Jan 10. [PubMed:18182829 ]
Ohta H, Suzuki E, Hinuma Y, Kawamura S, Nemoto M, Hadeishi H: [Effects of hyperoxia, glycerol and ventricular drainage on ICP and CBF in patients with increased ICP due to CSF circulatory-absorbance disturbance]. No To Shinkei. 1987 Mar;39(3):273-9. [PubMed:3580214 ]
Leuchter AF, McCracken JT, Hunter AM, Cook IA, Alpert JE: Monoamine oxidase a and catechol-o-methyltransferase functional polymorphisms and the placebo response in major depressive disorder. J Clin Psychopharmacol. 2009 Aug;29(4):372-7. doi: 10.1097/JCP.0b013e3181ac4aaf. [PubMed:19593178 ]
Ohta H: [The effect of hyperoxemia on cerebral blood flow in normal humans]. No To Shinkei. 1986 Oct;38(10):949-59. [PubMed:3098265 ]
Kuronen P, Sorri MJ, Paakkonen R, Muhli A: Temporary threshold shift in military pilots measured using conventional and extended high-frequency audiometry after one flight. Int J Audiol. 2003 Jan;42(1):29-33. [PubMed:12564513 ]
Ohta H, Nemoto M, Kawamura S, Hadeishi H, Hinuma Y, Suzuki E: [The effects of hyperoxemia on cerebral blood flow in subarachnoid hemorrhage patients]. No To Shinkei. 1987 Jul;39(7):649-56. [PubMed:3118911 ]

Showing metabocard for Valylmethionine (HMDB0029133)

MOL for HMDB0029133 (Valylmethionine)

3D MOL for HMDB0029133 (Valylmethionine)

3D SDF for HMDB0029133 (Valylmethionine)

3D-SDF for HMDB0029133 (Valylmethionine)

PDB for HMDB0029133 (Valylmethionine)

3D PDB for HMDB0029133 (Valylmethionine)

SMILES for HMDB0029133 (Valylmethionine)

INCHI for HMDB0029133 (Valylmethionine)

Structure for HMDB0029133 (Valylmethionine)

3D Structure for HMDB0029133 (Valylmethionine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra