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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:34:37 UTC

Update Date

2021-09-26 23:17:28 UTC

HMDB ID

HMDB0259742

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Val-Met

Description

2-[(2-amino-1-hydroxy-3-methylbutylidene)amino]-4-(methylsulfanyl)butanoic acid 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. Based on a literature review very few articles have been published on 2-[(2-amino-1-hydroxy-3-methylbutylidene)amino]-4-(methylsulfanyl)butanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Val-met is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Val-Met is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0259742
     RDKit          3D
Val-Met
 36 35  0  0  0  0  0  0  0  0999 V2000
    5.1146    1.0469    0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494   -0.7377    0.8372 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5078   -1.2488   -0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2499   -0.6513    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0162   -0.9588   -0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0790   -0.2777    0.1081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8149    0.7635   -0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5158    1.0975   -1.6691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9066    1.3995    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5506    2.4400   -0.5140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9388    0.3260    0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0975    0.8817    1.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3579   -0.3064   -0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7685   -2.4022   -0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2818   -2.8554   -0.0273 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5807   -3.3477   -1.1713 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9827    1.5249    1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1923    1.2162    0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4401    1.5383    0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7386   -0.9900   -1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4437   -2.3606   -0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854   -1.0888    1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3733    0.4533    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1415   -0.5322   -1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2681   -0.6155    1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5533    1.7924    1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0442    3.1128    0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8513    2.9645   -1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4505   -0.4385    1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4945    1.8338    0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9361    0.1546    1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7866    1.0260    2.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3365    0.0949   -1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5136   -1.3932   -0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5924   -0.1194   -1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8855   -3.3428   -2.1329 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  0
  6 25  1  0
  9 26  1  0
 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

  Mrv0541 02051311462D          

 16 15  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    0.9059    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
 11 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259742

> <DATABASE_NAME>
hmdb

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

> <INCHI_KEY>
YSGSDAIMSCVPHG-UHFFFAOYSA-N

> <FORMULA>
C10H20N2O3S

> <MOLECULAR_WEIGHT>
248.342

> <EXACT_MASS>
248.119463206

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
26.52696788998266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(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>
13.838316279623616

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.926184552980647

> <JCHEM_PKA_STRONGEST_BASIC>
8.514468169491735

> <JCHEM_POLAR_SURFACE_AREA>
92.42000000000002

> <JCHEM_REFRACTIVITY>
63.879000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259742
     RDKit          3D
Val-Met
 36 35  0  0  0  0  0  0  0  0999 V2000
    5.1146    1.0469    0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494   -0.7377    0.8372 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5078   -1.2488   -0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2499   -0.6513    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0162   -0.9588   -0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0790   -0.2777    0.1081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8149    0.7635   -0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5158    1.0975   -1.6691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9066    1.3995    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5506    2.4400   -0.5140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9388    0.3260    0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0975    0.8817    1.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3579   -0.3064   -0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7685   -2.4022   -0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2818   -2.8554   -0.0273 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5807   -3.3477   -1.1713 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9827    1.5249    1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1923    1.2162    0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4401    1.5383    0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7386   -0.9900   -1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4437   -2.3606   -0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854   -1.0888    1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3733    0.4533    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1415   -0.5322   -1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2681   -0.6155    1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5533    1.7924    1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0442    3.1128    0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8513    2.9645   -1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4505   -0.4385    1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4945    1.8338    0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9361    0.1546    1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7866    1.0260    2.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3365    0.0949   -1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5136   -1.3932   -0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5924   -0.1194   -1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8855   -3.3428   -2.1329 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  0
  6 25  1  0
  9 26  1  0
 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                                 05-FEB-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-FEB-13         0                                  
HETATM    1  C   UNK     0       4.263   4.001   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       5.596   4.771   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      10.931   4.771   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      12.265   2.461   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      13.598   6.311   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.932   2.461   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.597   2.461   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.931   1.691   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       8.264   1.691   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   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    5   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0259742
HETATM    1  C1  UNL     1       5.115   1.047   0.770  1.00  0.00           C  
HETATM    2  S1  UNL     1       4.849  -0.738   0.837  1.00  0.00           S  
HETATM    3  C2  UNL     1       3.508  -1.249  -0.306  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.250  -0.651   0.225  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.016  -0.959  -0.593  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.079  -0.278   0.108  1.00  0.00           N  
HETATM    7  C5  UNL     1      -0.815   0.764  -0.509  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.516   1.097  -1.669  1.00  0.00           O  
HETATM    9  C6  UNL     1      -1.907   1.400   0.269  1.00  0.00           C  
HETATM   10  N2  UNL     1      -2.551   2.440  -0.514  1.00  0.00           N  
HETATM   11  C7  UNL     1      -2.939   0.326   0.557  1.00  0.00           C  
HETATM   12  C8  UNL     1      -4.098   0.882   1.351  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.358  -0.306  -0.728  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.769  -2.402  -0.597  1.00  0.00           C  
HETATM   15  O2  UNL     1      -0.282  -2.855  -0.027  1.00  0.00           O  
HETATM   16  O3  UNL     1       1.581  -3.348  -1.171  1.00  0.00           O  
HETATM   17  H1  UNL     1       4.983   1.525   1.778  1.00  0.00           H  
HETATM   18  H2  UNL     1       6.192   1.216   0.518  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.440   1.538   0.039  1.00  0.00           H  
HETATM   20  H4  UNL     1       3.739  -0.990  -1.340  1.00  0.00           H  
HETATM   21  H5  UNL     1       3.444  -2.361  -0.196  1.00  0.00           H  
HETATM   22  H6  UNL     1       2.085  -1.089   1.251  1.00  0.00           H  
HETATM   23  H7  UNL     1       2.373   0.453   0.290  1.00  0.00           H  
HETATM   24  H8  UNL     1       1.142  -0.532  -1.610  1.00  0.00           H  
HETATM   25  H9  UNL     1      -0.268  -0.616   1.077  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.553   1.792   1.245  1.00  0.00           H  
HETATM   27  H11 UNL     1      -3.044   3.113   0.126  1.00  0.00           H  
HETATM   28  H12 UNL     1      -1.851   2.965  -1.095  1.00  0.00           H  
HETATM   29  H13 UNL     1      -2.450  -0.438   1.194  1.00  0.00           H  
HETATM   30  H14 UNL     1      -4.494   1.834   0.902  1.00  0.00           H  
HETATM   31  H15 UNL     1      -4.936   0.155   1.300  1.00  0.00           H  
HETATM   32  H16 UNL     1      -3.787   1.026   2.405  1.00  0.00           H  
HETATM   33  H17 UNL     1      -4.337   0.095  -1.058  1.00  0.00           H  
HETATM   34  H18 UNL     1      -3.514  -1.393  -0.558  1.00  0.00           H  
HETATM   35  H19 UNL     1      -2.592  -0.119  -1.487  1.00  0.00           H  
HETATM   36  H20 UNL     1       1.886  -3.343  -2.133  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

HMDB0259742
     RDKit          3D
Val-Met
 36 35  0  0  0  0  0  0  0  0999 V2000
    5.1146    1.0469    0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494   -0.7377    0.8372 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5078   -1.2488   -0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2499   -0.6513    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0162   -0.9588   -0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0790   -0.2777    0.1081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8149    0.7635   -0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5158    1.0975   -1.6691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9066    1.3995    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5506    2.4400   -0.5140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9388    0.3260    0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0975    0.8817    1.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3579   -0.3064   -0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7685   -2.4022   -0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2818   -2.8554   -0.0273 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5807   -3.3477   -1.1713 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9827    1.5249    1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1923    1.2162    0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4401    1.5383    0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7386   -0.9900   -1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4437   -2.3606   -0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854   -1.0888    1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3733    0.4533    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1415   -0.5322   -1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2681   -0.6155    1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5533    1.7924    1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0442    3.1128    0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8513    2.9645   -1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4505   -0.4385    1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4945    1.8338    0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9361    0.1546    1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7866    1.0260    2.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3365    0.0949   -1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5136   -1.3932   -0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5924   -0.1194   -1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8855   -3.3428   -2.1329 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  0
  6 25  1  0
  9 26  1  0
 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
2-[(2-Amino-1-hydroxy-3-methylbutylidene)amino]-4-(methylsulfanyl)butanoate	Generator
2-[(2-Amino-1-hydroxy-3-methylbutylidene)amino]-4-(methylsulphanyl)butanoate	Generator
2-[(2-Amino-1-hydroxy-3-methylbutylidene)amino]-4-(methylsulphanyl)butanoic acid	Generator
L-Valyl-L-methionine	HMDB
V-m Dipeptide	HMDB
Val-met	HMDB
Valine methionine dipeptide	HMDB
Valine-methionine dipeptide	HMDB
Valylmethionine	HMDB
VM Dipeptide	HMDB

Chemical Formula

C₁₀H₂₀N₂O₃S

Average Molecular Weight

248.342

Monoisotopic Molecular Weight

248.119463206

IUPAC Name

2-(2-amino-3-methylbutanamido)-4-(methylsulfanyl)butanoic acid

Traditional Name

2-(2-amino-3-methylbutanamido)-4-(methylsulfanyl)butanoic acid

CAS Registry Number

Not Available

SMILES

CSCCC(NC(=O)C(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)

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
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	26.53 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
AllCCS	[M+H]+	156.5	32859911
AllCCS	[M+H-H2O]+	153.451	32859911
AllCCS	[M+Na]+	160.134	32859911
AllCCS	[M+NH4]+	159.323	32859911
AllCCS	[M-H]-	156.561	32859911
AllCCS	[M+Na-2H]-	157.701	32859911
AllCCS	[M+HCOO]-	159.046	32859911
DeepCCS	[M+H]+	156.445	30932474
DeepCCS	[M-H]-	152.957	30932474
DeepCCS	[M-2H]-	189.216	30932474
DeepCCS	[M+Na]+	165.128	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Val-Met	CSCCC(NC(=O)C(N)C(C)C)C(O)=O	3002.3	Standard polar	33892256
Val-Met	CSCCC(NC(=O)C(N)C(C)C)C(O)=O	1930.4	Standard non polar	33892256
Val-Met	CSCCC(NC(=O)C(N)C(C)C)C(O)=O	2052.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Val-Met,2TMS,isomer #1	CSCCC(NC(=O)C(N[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	2099.0	Semi standard non polar	33892256
Val-Met,2TMS,isomer #1	CSCCC(NC(=O)C(N[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	2031.0	Standard non polar	33892256
Val-Met,2TMS,isomer #1	CSCCC(NC(=O)C(N[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	2622.4	Standard polar	33892256
Val-Met,2TMS,isomer #2	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)C(C)C)[Si](C)(C)C	2018.7	Semi standard non polar	33892256
Val-Met,2TMS,isomer #2	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)C(C)C)[Si](C)(C)C	2057.7	Standard non polar	33892256
Val-Met,2TMS,isomer #2	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)C(C)C)[Si](C)(C)C	3118.8	Standard polar	33892256
Val-Met,2TMS,isomer #3	CSCCC(C(=O)O)N(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C	2092.7	Semi standard non polar	33892256
Val-Met,2TMS,isomer #3	CSCCC(C(=O)O)N(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C	2057.9	Standard non polar	33892256
Val-Met,2TMS,isomer #3	CSCCC(C(=O)O)N(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C	2689.2	Standard polar	33892256
Val-Met,2TMS,isomer #4	CSCCC(NC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2238.2	Semi standard non polar	33892256
Val-Met,2TMS,isomer #4	CSCCC(NC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2113.1	Standard non polar	33892256
Val-Met,2TMS,isomer #4	CSCCC(NC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2847.5	Standard polar	33892256
Val-Met,3TMS,isomer #1	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C	2086.9	Semi standard non polar	33892256
Val-Met,3TMS,isomer #1	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C	2110.2	Standard non polar	33892256
Val-Met,3TMS,isomer #1	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C	2383.1	Standard polar	33892256
Val-Met,3TMS,isomer #2	CSCCC(NC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2230.0	Semi standard non polar	33892256
Val-Met,3TMS,isomer #2	CSCCC(NC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2173.5	Standard non polar	33892256
Val-Met,3TMS,isomer #2	CSCCC(NC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2445.3	Standard polar	33892256
Val-Met,3TMS,isomer #3	CSCCC(C(=O)O)N(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2251.4	Semi standard non polar	33892256
Val-Met,3TMS,isomer #3	CSCCC(C(=O)O)N(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2204.6	Standard non polar	33892256
Val-Met,3TMS,isomer #3	CSCCC(C(=O)O)N(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2563.7	Standard polar	33892256
Val-Met,4TMS,isomer #1	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2261.1	Semi standard non polar	33892256
Val-Met,4TMS,isomer #1	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2266.6	Standard non polar	33892256
Val-Met,4TMS,isomer #1	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2259.4	Standard polar	33892256
Val-Met,2TBDMS,isomer #1	CSCCC(NC(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2545.0	Semi standard non polar	33892256
Val-Met,2TBDMS,isomer #1	CSCCC(NC(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2446.7	Standard non polar	33892256
Val-Met,2TBDMS,isomer #1	CSCCC(NC(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2758.3	Standard polar	33892256
Val-Met,2TBDMS,isomer #2	CSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)C(C)C)[Si](C)(C)C(C)(C)C	2476.2	Semi standard non polar	33892256
Val-Met,2TBDMS,isomer #2	CSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)C(C)C)[Si](C)(C)C(C)(C)C	2479.5	Standard non polar	33892256
Val-Met,2TBDMS,isomer #2	CSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)C(C)C)[Si](C)(C)C(C)(C)C	3170.7	Standard polar	33892256
Val-Met,2TBDMS,isomer #3	CSCCC(C(=O)O)N(C(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	2546.0	Semi standard non polar	33892256
Val-Met,2TBDMS,isomer #3	CSCCC(C(=O)O)N(C(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	2453.8	Standard non polar	33892256
Val-Met,2TBDMS,isomer #3	CSCCC(C(=O)O)N(C(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	2817.7	Standard polar	33892256
Val-Met,2TBDMS,isomer #4	CSCCC(NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2692.4	Semi standard non polar	33892256
Val-Met,2TBDMS,isomer #4	CSCCC(NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2505.8	Standard non polar	33892256
Val-Met,2TBDMS,isomer #4	CSCCC(NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2910.4	Standard polar	33892256
Val-Met,3TBDMS,isomer #1	CSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	2751.6	Semi standard non polar	33892256
Val-Met,3TBDMS,isomer #1	CSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	2682.5	Standard non polar	33892256
Val-Met,3TBDMS,isomer #1	CSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	2719.2	Standard polar	33892256
Val-Met,3TBDMS,isomer #2	CSCCC(NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2912.8	Semi standard non polar	33892256
Val-Met,3TBDMS,isomer #2	CSCCC(NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2728.5	Standard non polar	33892256
Val-Met,3TBDMS,isomer #2	CSCCC(NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2714.5	Standard polar	33892256
Val-Met,3TBDMS,isomer #3	CSCCC(C(=O)O)N(C(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2915.9	Semi standard non polar	33892256
Val-Met,3TBDMS,isomer #3	CSCCC(C(=O)O)N(C(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2735.4	Standard non polar	33892256
Val-Met,3TBDMS,isomer #3	CSCCC(C(=O)O)N(C(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2804.8	Standard polar	33892256
Val-Met,4TBDMS,isomer #1	CSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3139.8	Semi standard non polar	33892256
Val-Met,4TBDMS,isomer #1	CSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2972.4	Standard non polar	33892256
Val-Met,4TBDMS,isomer #1	CSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2693.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Val-Met GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9310000000-0656ca4a805fc5e29053	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Val-Met GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9110000000-3c533dc4ea3c126c5434	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Val-Met GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Val-Met GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Val-Met GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Val-Met GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Val-Met GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Val-Met GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	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 - Val-Met 10V, Positive-QTOF	splash10-0ul1-5290000000-aadba19135e02e80180f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Val-Met 20V, Positive-QTOF	splash10-0kmi-9410000000-99b36478d36067065a73	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Val-Met 40V, Positive-QTOF	splash10-0a4i-9000000000-04d477ba5b92658158f0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Val-Met 10V, Negative-QTOF	splash10-0002-5190000000-97323141b79f896112c2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Val-Met 20V, Negative-QTOF	splash10-0002-9210000000-0a8a70db1c9976e0a0b0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Val-Met 40V, Negative-QTOF	splash10-0002-9100000000-59b4854acab60f5c3f55	2017-09-01	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

258048

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Val-Met (HMDB0259742)

MOL for HMDB0259742 (Val-Met)

3D MOL for HMDB0259742 (Val-Met)

3D SDF for HMDB0259742 (Val-Met)

3D-SDF for HMDB0259742 (Val-Met)

PDB for HMDB0259742 (Val-Met)

3D PDB for HMDB0259742 (Val-Met)

SMILES for HMDB0259742 (Val-Met)

INCHI for HMDB0259742 (Val-Met)

Structure for HMDB0259742 (Val-Met)

3D Structure for HMDB0259742 (Val-Met)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra