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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:33 UTC

Update Date

2021-09-14 15:45:45 UTC

HMDB ID

HMDB0028810

Secondary Accession Numbers

HMDB28810

Metabolite Identification

Common Name

Glutaminylvaline

Description

Glutaminylvaline, also known as Q-V or L-GLN-L-val, 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. Glutaminylvaline has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make glutaminylvaline a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Glutaminylvaline.

Structure

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

HMDB0028810
     RDKit          3D
Glutaminylvaline
 36 35  0  0  0  0  0  0  0  0999 V2000
   -4.2506   -0.3772   -1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7649   -0.6204   -1.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5324   -2.0948   -1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2474    0.0350    0.2253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8316   -0.1747    0.4141 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1337    0.8527    0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2002    2.0470    0.2327 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5725    0.5442    0.6114 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7220   -0.9050    0.7955 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124    1.0110   -0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8659    0.7372   -0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4825    1.4112    0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8189    1.1258    1.1394 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8328    2.2638    1.3751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9816   -0.3912    1.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051   -0.8599    2.4545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3657   -0.2905    1.5093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8636   -1.1244   -0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5601   -0.3398   -2.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4977    0.6379   -0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2505   -0.1599   -1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4099   -2.6714   -1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7032   -2.3447   -1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2240   -2.5270   -0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3795    1.1423    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5193   -1.1533    0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9628    1.0107    1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4145   -1.4048   -0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2674   -1.2131    1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2148    2.0767   -0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0455    0.4422   -1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4128    1.0304   -1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0684   -0.3626   -0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442    1.1681    2.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5598    0.8797    0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8437    0.5989    1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  4 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  6
  5 26  1  0
  8 27  1  1
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 13 34  1  0
 13 35  1  0
 17 36  1  0
M  END


  Mrv1652304062013382D          

 17 16  0  0  0  0            999 V2000
 2501.7860 2500.0010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2501.0720 2499.5877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3580 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6419 2499.5877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2498.9279 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2139 2499.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.4999 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.7859 2499.5877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2497.4999 2500.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6419 2498.7633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3580 2500.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.5000 2499.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.2140 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.5000 2498.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7860 2500.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.5000 2501.2366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.0720 2501.2366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028810

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H19N3O4/c1-5(2)8(10(16)17)13-9(15)6(11)3-4-7(12)14/h5-6,8H,3-4,11H2,1-2H3,(H2,12,14)(H,13,15)(H,16,17)/t6-,8-/m0/s1

> <INCHI_KEY>
MRVYVEQPNDSWLH-XPUUQOCRSA-N

> <FORMULA>
C10H19N3O4

> <MOLECULAR_WEIGHT>
245.279

> <EXACT_MASS>
245.137556104

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
25.048211478399182

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-3-methylbutanoic acid

> <ALOGPS_LOGP>
-2.92

> <JCHEM_LOGP>
-3.6522674716290835

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.568743488690576

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7138604035351563

> <JCHEM_PKA_STRONGEST_BASIC>
8.225656379108706

> <JCHEM_POLAR_SURFACE_AREA>
135.51000000000002

> <JCHEM_REFRACTIVITY>
59.402899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-3-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028810
     RDKit          3D
Glutaminylvaline
 36 35  0  0  0  0  0  0  0  0999 V2000
   -4.2506   -0.3772   -1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7649   -0.6204   -1.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5324   -2.0948   -1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2474    0.0350    0.2253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8316   -0.1747    0.4141 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1337    0.8527    0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2002    2.0470    0.2327 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5725    0.5442    0.6114 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7220   -0.9050    0.7955 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124    1.0110   -0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8659    0.7372   -0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4825    1.4112    0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8189    1.1258    1.1394 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8328    2.2638    1.3751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9816   -0.3912    1.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051   -0.8599    2.4545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3657   -0.2905    1.5093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8636   -1.1244   -0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5601   -0.3398   -2.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4977    0.6379   -0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2505   -0.1599   -1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4099   -2.6714   -1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7032   -2.3447   -1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2240   -2.5270   -0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3795    1.1423    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5193   -1.1533    0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9628    1.0107    1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4145   -1.4048   -0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2674   -1.2131    1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2148    2.0767   -0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0455    0.4422   -1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4128    1.0304   -1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0684   -0.3626   -0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442    1.1681    2.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5598    0.8797    0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8437    0.5989    1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  4 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  6
  5 26  1  0
  8 27  1  1
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 13 34  1  0
 13 35  1  0
 17 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    4670.0014666.669   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    4668.6684665.897   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    4667.3354666.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    4665.9984665.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    4664.6654666.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    4663.3334665.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    4662.0004666.669   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0    4660.6674665.897   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0    4662.0004668.208   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0    4665.9984664.358   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0    4667.3354668.208   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    4671.3334665.897   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    4672.6664666.669   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    4671.3334664.358   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    4670.0014668.208   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0    4671.3334668.975   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0    4668.6684668.975   0.000  0.00  0.00           O+0
CONECT    1    2   12   15                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    4                                                            
CONECT   11    3                                                            
CONECT   12    1   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    1   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0028810
HETATM    1  C1  UNL     1      -4.251  -0.377  -1.188  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.765  -0.620  -1.027  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.532  -2.095  -1.067  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.247   0.035   0.225  1.00  0.00           C  
HETATM    5  N1  UNL     1      -0.832  -0.175   0.414  1.00  0.00           N  
HETATM    6  C5  UNL     1       0.134   0.853   0.409  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.200   2.047   0.233  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.572   0.544   0.611  1.00  0.00           C  
HETATM    9  N2  UNL     1       1.722  -0.905   0.796  1.00  0.00           N  
HETATM   10  C7  UNL     1       2.412   1.011  -0.548  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.866   0.737  -0.420  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.482   1.411   0.728  1.00  0.00           C  
HETATM   13  N3  UNL     1       5.819   1.126   1.139  1.00  0.00           N  
HETATM   14  O2  UNL     1       3.833   2.264   1.375  1.00  0.00           O  
HETATM   15  C10 UNL     1      -2.982  -0.391   1.438  1.00  0.00           C  
HETATM   16  O3  UNL     1      -2.405  -0.860   2.454  1.00  0.00           O  
HETATM   17  O4  UNL     1      -4.366  -0.290   1.509  1.00  0.00           O  
HETATM   18  H1  UNL     1      -4.864  -1.124  -0.630  1.00  0.00           H  
HETATM   19  H2  UNL     1      -4.560  -0.340  -2.243  1.00  0.00           H  
HETATM   20  H3  UNL     1      -4.498   0.638  -0.763  1.00  0.00           H  
HETATM   21  H4  UNL     1      -2.250  -0.160  -1.892  1.00  0.00           H  
HETATM   22  H5  UNL     1      -3.410  -2.671  -1.429  1.00  0.00           H  
HETATM   23  H6  UNL     1      -1.703  -2.345  -1.788  1.00  0.00           H  
HETATM   24  H7  UNL     1      -2.224  -2.527  -0.101  1.00  0.00           H  
HETATM   25  H8  UNL     1      -2.379   1.142   0.083  1.00  0.00           H  
HETATM   26  H9  UNL     1      -0.519  -1.153   0.563  1.00  0.00           H  
HETATM   27  H10 UNL     1       1.963   1.011   1.534  1.00  0.00           H  
HETATM   28  H11 UNL     1       1.414  -1.405  -0.051  1.00  0.00           H  
HETATM   29  H12 UNL     1       1.267  -1.213   1.663  1.00  0.00           H  
HETATM   30  H13 UNL     1       2.215   2.077  -0.798  1.00  0.00           H  
HETATM   31  H14 UNL     1       2.045   0.442  -1.456  1.00  0.00           H  
HETATM   32  H15 UNL     1       4.413   1.030  -1.364  1.00  0.00           H  
HETATM   33  H16 UNL     1       4.068  -0.363  -0.304  1.00  0.00           H  
HETATM   34  H17 UNL     1       6.044   1.168   2.146  1.00  0.00           H  
HETATM   35  H18 UNL     1       6.560   0.880   0.457  1.00  0.00           H  
HETATM   36  H19 UNL     1      -4.844   0.599   1.616  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    4   21
CONECT    3   22   23   24
CONECT    4    5   15   25
CONECT    5    6   26
CONECT    6    7    7    8
CONECT    8    9   10   27
CONECT    9   28   29
CONECT   10   11   30   31
CONECT   11   12   32   33
CONECT   12   13   14   14
CONECT   13   34   35
CONECT   15   16   16   17
CONECT   17   36
END

HMDB0028810
     RDKit          3D
Glutaminylvaline
 36 35  0  0  0  0  0  0  0  0999 V2000
   -4.2506   -0.3772   -1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7649   -0.6204   -1.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5324   -2.0948   -1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2474    0.0350    0.2253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8316   -0.1747    0.4141 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1337    0.8527    0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2002    2.0470    0.2327 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5725    0.5442    0.6114 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7220   -0.9050    0.7955 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124    1.0110   -0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8659    0.7372   -0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4825    1.4112    0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8189    1.1258    1.1394 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8328    2.2638    1.3751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9816   -0.3912    1.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051   -0.8599    2.4545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3657   -0.2905    1.5093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8636   -1.1244   -0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5601   -0.3398   -2.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4977    0.6379   -0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2505   -0.1599   -1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4099   -2.6714   -1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7032   -2.3447   -1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2240   -2.5270   -0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3795    1.1423    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5193   -1.1533    0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9628    1.0107    1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4145   -1.4048   -0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2674   -1.2131    1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2148    2.0767   -0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0455    0.4422   -1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4128    1.0304   -1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0684   -0.3626   -0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442    1.1681    2.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5598    0.8797    0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8437    0.5989    1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  4 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  6
  5 26  1  0
  8 27  1  1
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 13 34  1  0
 13 35  1  0
 17 36  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N-L-Glutaminyl-L-valine	ChEBI
(2S)-2-[(2S)-2-Amino-4-carbamoylbutanamido]-3-methylbutanoic acid	ChEBI
(2S)-2-{[(2S)-2,5-diamino-5-oxopentanoyl]amino}-3-methylbutanoic acid	ChEBI
Glutamine valine dipeptide	ChEBI
Glutaminyl-valine	ChEBI
L-GLN-L-Val	ChEBI
N-Glutaminylvaline	ChEBI
Q-V	ChEBI
Q-V Dipeptide	ChEBI
QV	ChEBI
QV Dipeptide	ChEBI
(2S)-2-[(2S)-2-Amino-4-carbamoylbutanamido]-3-methylbutanoate	Generator
(2S)-2-{[(2S)-2,5-diamino-5-oxopentanoyl]amino}-3-methylbutanoate	Generator
GLN-Val	HMDB
L-Glutaminyl-L-valine	HMDB
Glutamine-valine dipeptide	HMDB
(2S)-2-{[(2S)-2-amino-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-3-methylbutanoate	HMDB
Glutaminylvaline	HMDB, ChEBI

Chemical Formula

C₁₀H₁₉N₃O₄

Average Molecular Weight

245.279

Monoisotopic Molecular Weight

245.137556104

IUPAC Name

(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-3-methylbutanoic acid

Traditional Name

(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-3-methylbutanoic acid

CAS Registry Number

31189-73-8

SMILES

CC(C)[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(O)=O

InChI Identifier

InChI=1S/C10H19N3O4/c1-5(2)8(10(16)17)13-9(15)6(11)3-4-7(12)14/h5-6,8H,3-4,11H2,1-2H3,(H2,12,14)(H,13,15)(H,16,17)/t6-,8-/m0/s1

InChI Key

MRVYVEQPNDSWLH-XPUUQOCRSA-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
Glutamine or derivatives
N-acyl-alpha-amino acid
Valine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
Alpha-amino acid or derivatives
Branched fatty acid
Methyl-branched fatty acid
N-acyl-amine
Fatty amide
Fatty acid
Fatty acyl
Primary carboxylic acid amide
Amino acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Primary aliphatic amine
Organooxygen compound
Primary amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

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

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-3.65	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	7.55 g/L	ALOGPS
logP	-2.9	ALOGPS
logP	-3.7	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	3.71	ChemAxon
pKa (Strongest Basic)	8.23	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	135.51 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	59.4 m³·mol⁻¹	ChemAxon
Polarizability	25.05 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]+	162.59	30932474
DeepCCS	[M-H]-	160.232	30932474
DeepCCS	[M-2H]-	193.118	30932474
DeepCCS	[M+Na]+	168.683	30932474
AllCCS	[M+H]+	155.5	32859911
AllCCS	[M+H-H2O]+	152.3	32859911
AllCCS	[M+NH4]+	158.4	32859911
AllCCS	[M+Na]+	159.3	32859911
AllCCS	[M-H]-	155.8	32859911
AllCCS	[M+Na-2H]-	156.6	32859911
AllCCS	[M+HCOO]-	157.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glutaminylvaline	CC(C)[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(O)=O	3003.1	Standard polar	33892256
Glutaminylvaline	CC(C)[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(O)=O	2018.7	Standard non polar	33892256
Glutaminylvaline	CC(C)[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(O)=O	2323.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glutaminylvaline,1TMS,isomer #1	CC(C)[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)O[Si](C)(C)C	2209.7	Semi standard non polar	33892256
Glutaminylvaline,1TMS,isomer #2	CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)N[Si](C)(C)C)C(=O)O	2242.5	Semi standard non polar	33892256
Glutaminylvaline,1TMS,isomer #3	CC(C)[C@H](NC(=O)[C@@H](N)CCC(=O)N[Si](C)(C)C)C(=O)O	2279.8	Semi standard non polar	33892256
Glutaminylvaline,1TMS,isomer #4	CC(C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(N)=O)[Si](C)(C)C	2166.8	Semi standard non polar	33892256
Glutaminylvaline,2TMS,isomer #1	CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2273.9	Semi standard non polar	33892256
Glutaminylvaline,2TMS,isomer #1	CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2142.7	Standard non polar	33892256
Glutaminylvaline,2TMS,isomer #2	CC(C)[C@H](NC(=O)[C@@H](N)CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2287.0	Semi standard non polar	33892256
Glutaminylvaline,2TMS,isomer #2	CC(C)[C@H](NC(=O)[C@@H](N)CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2180.1	Standard non polar	33892256
Glutaminylvaline,2TMS,isomer #3	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCC(N)=O)[Si](C)(C)C	2173.6	Semi standard non polar	33892256
Glutaminylvaline,2TMS,isomer #3	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCC(N)=O)[Si](C)(C)C	2109.5	Standard non polar	33892256
Glutaminylvaline,2TMS,isomer #4	CC(C)[C@H](NC(=O)[C@H](CCC(=O)N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2332.2	Semi standard non polar	33892256
Glutaminylvaline,2TMS,isomer #4	CC(C)[C@H](NC(=O)[C@H](CCC(=O)N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2246.6	Standard non polar	33892256
Glutaminylvaline,2TMS,isomer #5	CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(N)=O)N[Si](C)(C)C)[Si](C)(C)C	2226.9	Semi standard non polar	33892256
Glutaminylvaline,2TMS,isomer #5	CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(N)=O)N[Si](C)(C)C)[Si](C)(C)C	2176.3	Standard non polar	33892256
Glutaminylvaline,2TMS,isomer #6	CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2394.7	Semi standard non polar	33892256
Glutaminylvaline,2TMS,isomer #6	CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2217.8	Standard non polar	33892256
Glutaminylvaline,2TMS,isomer #7	CC(C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(=O)N[Si](C)(C)C)[Si](C)(C)C	2201.9	Semi standard non polar	33892256
Glutaminylvaline,2TMS,isomer #7	CC(C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(=O)N[Si](C)(C)C)[Si](C)(C)C	2240.5	Standard non polar	33892256
Glutaminylvaline,2TMS,isomer #8	CC(C)[C@H](NC(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2392.2	Semi standard non polar	33892256
Glutaminylvaline,2TMS,isomer #8	CC(C)[C@H](NC(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2213.7	Standard non polar	33892256
Glutaminylvaline,3TMS,isomer #1	CC(C)[C@H](NC(=O)[C@H](CCC(=O)N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2354.1	Semi standard non polar	33892256
Glutaminylvaline,3TMS,isomer #1	CC(C)[C@H](NC(=O)[C@H](CCC(=O)N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2288.0	Standard non polar	33892256
Glutaminylvaline,3TMS,isomer #10	CC(C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2285.0	Semi standard non polar	33892256
Glutaminylvaline,3TMS,isomer #10	CC(C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2323.9	Standard non polar	33892256
Glutaminylvaline,3TMS,isomer #2	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(N)=O)N[Si](C)(C)C)[Si](C)(C)C	2224.7	Semi standard non polar	33892256
Glutaminylvaline,3TMS,isomer #2	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(N)=O)N[Si](C)(C)C)[Si](C)(C)C	2222.7	Standard non polar	33892256
Glutaminylvaline,3TMS,isomer #3	CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2397.2	Semi standard non polar	33892256
Glutaminylvaline,3TMS,isomer #3	CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2278.3	Standard non polar	33892256
Glutaminylvaline,3TMS,isomer #4	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCC(=O)N[Si](C)(C)C)[Si](C)(C)C	2213.1	Semi standard non polar	33892256
Glutaminylvaline,3TMS,isomer #4	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCC(=O)N[Si](C)(C)C)[Si](C)(C)C	2270.6	Standard non polar	33892256
Glutaminylvaline,3TMS,isomer #5	CC(C)[C@H](NC(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2367.4	Semi standard non polar	33892256
Glutaminylvaline,3TMS,isomer #5	CC(C)[C@H](NC(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2264.2	Standard non polar	33892256
Glutaminylvaline,3TMS,isomer #6	CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2245.3	Semi standard non polar	33892256
Glutaminylvaline,3TMS,isomer #6	CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2328.1	Standard non polar	33892256
Glutaminylvaline,3TMS,isomer #7	CC(C)[C@H](NC(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2392.8	Semi standard non polar	33892256
Glutaminylvaline,3TMS,isomer #7	CC(C)[C@H](NC(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2313.2	Standard non polar	33892256
Glutaminylvaline,3TMS,isomer #8	CC(C)[C@H](NC(=O)[C@H](CCC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2453.6	Semi standard non polar	33892256
Glutaminylvaline,3TMS,isomer #8	CC(C)[C@H](NC(=O)[C@H](CCC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2364.4	Standard non polar	33892256
Glutaminylvaline,3TMS,isomer #9	CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2342.3	Semi standard non polar	33892256
Glutaminylvaline,3TMS,isomer #9	CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2307.3	Standard non polar	33892256
Glutaminylvaline,4TMS,isomer #1	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2250.5	Semi standard non polar	33892256
Glutaminylvaline,4TMS,isomer #1	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2359.8	Standard non polar	33892256
Glutaminylvaline,4TMS,isomer #2	CC(C)[C@H](NC(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2365.7	Semi standard non polar	33892256
Glutaminylvaline,4TMS,isomer #2	CC(C)[C@H](NC(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2367.5	Standard non polar	33892256
Glutaminylvaline,4TMS,isomer #3	CC(C)[C@H](NC(=O)[C@H](CCC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2427.0	Semi standard non polar	33892256
Glutaminylvaline,4TMS,isomer #3	CC(C)[C@H](NC(=O)[C@H](CCC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2406.5	Standard non polar	33892256
Glutaminylvaline,4TMS,isomer #4	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2385.1	Semi standard non polar	33892256
Glutaminylvaline,4TMS,isomer #4	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2359.3	Standard non polar	33892256
Glutaminylvaline,4TMS,isomer #5	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2301.5	Semi standard non polar	33892256
Glutaminylvaline,4TMS,isomer #5	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2368.8	Standard non polar	33892256
Glutaminylvaline,4TMS,isomer #6	CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2330.3	Semi standard non polar	33892256
Glutaminylvaline,4TMS,isomer #6	CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2407.7	Standard non polar	33892256
Glutaminylvaline,4TMS,isomer #7	CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2383.9	Semi standard non polar	33892256
Glutaminylvaline,4TMS,isomer #7	CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2438.9	Standard non polar	33892256
Glutaminylvaline,4TMS,isomer #8	CC(C)[C@H](NC(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2559.3	Semi standard non polar	33892256
Glutaminylvaline,4TMS,isomer #8	CC(C)[C@H](NC(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2441.0	Standard non polar	33892256
Glutaminylvaline,5TMS,isomer #1	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2358.6	Semi standard non polar	33892256
Glutaminylvaline,5TMS,isomer #1	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2445.4	Standard non polar	33892256
Glutaminylvaline,5TMS,isomer #2	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2412.8	Semi standard non polar	33892256
Glutaminylvaline,5TMS,isomer #2	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2470.6	Standard non polar	33892256
Glutaminylvaline,5TMS,isomer #3	CC(C)[C@H](NC(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2547.7	Semi standard non polar	33892256
Glutaminylvaline,5TMS,isomer #3	CC(C)[C@H](NC(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2494.2	Standard non polar	33892256
Glutaminylvaline,5TMS,isomer #4	CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2545.9	Semi standard non polar	33892256
Glutaminylvaline,5TMS,isomer #4	CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2528.8	Standard non polar	33892256
Glutaminylvaline,6TMS,isomer #1	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2594.9	Semi standard non polar	33892256
Glutaminylvaline,6TMS,isomer #1	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2571.8	Standard non polar	33892256
Glutaminylvaline,1TBDMS,isomer #1	CC(C)[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	2458.1	Semi standard non polar	33892256
Glutaminylvaline,1TBDMS,isomer #2	CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)N[Si](C)(C)C(C)(C)C)C(=O)O	2477.0	Semi standard non polar	33892256
Glutaminylvaline,1TBDMS,isomer #3	CC(C)[C@H](NC(=O)[C@@H](N)CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O	2537.6	Semi standard non polar	33892256
Glutaminylvaline,1TBDMS,isomer #4	CC(C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(N)=O)[Si](C)(C)C(C)(C)C	2415.7	Semi standard non polar	33892256
Glutaminylvaline,2TBDMS,isomer #1	CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2694.0	Semi standard non polar	33892256
Glutaminylvaline,2TBDMS,isomer #1	CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2532.7	Standard non polar	33892256
Glutaminylvaline,2TBDMS,isomer #2	CC(C)[C@H](NC(=O)[C@@H](N)CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2729.5	Semi standard non polar	33892256
Glutaminylvaline,2TBDMS,isomer #2	CC(C)[C@H](NC(=O)[C@@H](N)CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2540.0	Standard non polar	33892256
Glutaminylvaline,2TBDMS,isomer #3	CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CCC(N)=O)[Si](C)(C)C(C)(C)C	2641.4	Semi standard non polar	33892256
Glutaminylvaline,2TBDMS,isomer #3	CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CCC(N)=O)[Si](C)(C)C(C)(C)C	2491.0	Standard non polar	33892256
Glutaminylvaline,2TBDMS,isomer #4	CC(C)[C@H](NC(=O)[C@H](CCC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	2783.6	Semi standard non polar	33892256
Glutaminylvaline,2TBDMS,isomer #4	CC(C)[C@H](NC(=O)[C@H](CCC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	2587.8	Standard non polar	33892256
Glutaminylvaline,2TBDMS,isomer #5	CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(N)=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2702.8	Semi standard non polar	33892256
Glutaminylvaline,2TBDMS,isomer #5	CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(N)=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2532.7	Standard non polar	33892256
Glutaminylvaline,2TBDMS,isomer #6	CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2811.7	Semi standard non polar	33892256
Glutaminylvaline,2TBDMS,isomer #6	CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2588.2	Standard non polar	33892256
Glutaminylvaline,2TBDMS,isomer #7	CC(C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2678.7	Semi standard non polar	33892256
Glutaminylvaline,2TBDMS,isomer #7	CC(C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2566.6	Standard non polar	33892256
Glutaminylvaline,2TBDMS,isomer #8	CC(C)[C@H](NC(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2816.1	Semi standard non polar	33892256
Glutaminylvaline,2TBDMS,isomer #8	CC(C)[C@H](NC(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2580.6	Standard non polar	33892256
Glutaminylvaline,3TBDMS,isomer #1	CC(C)[C@H](NC(=O)[C@H](CCC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2971.1	Semi standard non polar	33892256
Glutaminylvaline,3TBDMS,isomer #1	CC(C)[C@H](NC(=O)[C@H](CCC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2793.4	Standard non polar	33892256
Glutaminylvaline,3TBDMS,isomer #10	CC(C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2977.0	Semi standard non polar	33892256
Glutaminylvaline,3TBDMS,isomer #10	CC(C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2820.0	Standard non polar	33892256
Glutaminylvaline,3TBDMS,isomer #2	CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCC(N)=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2912.7	Semi standard non polar	33892256
Glutaminylvaline,3TBDMS,isomer #2	CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCC(N)=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2762.6	Standard non polar	33892256
Glutaminylvaline,3TBDMS,isomer #3	CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)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	3044.3	Semi standard non polar	33892256
Glutaminylvaline,3TBDMS,isomer #3	CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)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	2800.4	Standard non polar	33892256
Glutaminylvaline,3TBDMS,isomer #4	CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CCC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2893.8	Semi standard non polar	33892256
Glutaminylvaline,3TBDMS,isomer #4	CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CCC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2785.3	Standard non polar	33892256
Glutaminylvaline,3TBDMS,isomer #5	CC(C)[C@H](NC(=O)[C@@H](N)CCC(=O)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	3014.9	Semi standard non polar	33892256
Glutaminylvaline,3TBDMS,isomer #5	CC(C)[C@H](NC(=O)[C@@H](N)CCC(=O)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	2804.0	Standard non polar	33892256
Glutaminylvaline,3TBDMS,isomer #6	CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2945.0	Semi standard non polar	33892256
Glutaminylvaline,3TBDMS,isomer #6	CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2792.2	Standard non polar	33892256
Glutaminylvaline,3TBDMS,isomer #7	CC(C)[C@H](NC(=O)[C@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	3073.6	Semi standard non polar	33892256
Glutaminylvaline,3TBDMS,isomer #7	CC(C)[C@H](NC(=O)[C@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	2842.9	Standard non polar	33892256
Glutaminylvaline,3TBDMS,isomer #8	CC(C)[C@H](NC(=O)[C@H](CCC(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3112.6	Semi standard non polar	33892256
Glutaminylvaline,3TBDMS,isomer #8	CC(C)[C@H](NC(=O)[C@H](CCC(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2844.0	Standard non polar	33892256
Glutaminylvaline,3TBDMS,isomer #9	CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3037.8	Semi standard non polar	33892256
Glutaminylvaline,3TBDMS,isomer #9	CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2807.2	Standard non polar	33892256
Glutaminylvaline,4TBDMS,isomer #1	CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3142.5	Semi standard non polar	33892256
Glutaminylvaline,4TBDMS,isomer #1	CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2993.1	Standard non polar	33892256
Glutaminylvaline,4TBDMS,isomer #2	CC(C)[C@H](NC(=O)[C@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3251.8	Semi standard non polar	33892256
Glutaminylvaline,4TBDMS,isomer #2	CC(C)[C@H](NC(=O)[C@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3035.0	Standard non polar	33892256
Glutaminylvaline,4TBDMS,isomer #3	CC(C)[C@H](NC(=O)[C@H](CCC(=O)N[Si](C)(C)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	3322.1	Semi standard non polar	33892256
Glutaminylvaline,4TBDMS,isomer #3	CC(C)[C@H](NC(=O)[C@H](CCC(=O)N[Si](C)(C)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	3041.9	Standard non polar	33892256
Glutaminylvaline,4TBDMS,isomer #4	CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3268.2	Semi standard non polar	33892256
Glutaminylvaline,4TBDMS,isomer #4	CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3032.7	Standard non polar	33892256
Glutaminylvaline,4TBDMS,isomer #5	CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3186.0	Semi standard non polar	33892256
Glutaminylvaline,4TBDMS,isomer #5	CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3043.6	Standard non polar	33892256
Glutaminylvaline,4TBDMS,isomer #6	CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3256.0	Semi standard non polar	33892256
Glutaminylvaline,4TBDMS,isomer #6	CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3050.9	Standard non polar	33892256
Glutaminylvaline,4TBDMS,isomer #7	CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)N[Si](C)(C)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	3291.9	Semi standard non polar	33892256
Glutaminylvaline,4TBDMS,isomer #7	CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)N[Si](C)(C)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	3054.5	Standard non polar	33892256
Glutaminylvaline,4TBDMS,isomer #8	CC(C)[C@H](NC(=O)[C@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3404.4	Semi standard non polar	33892256
Glutaminylvaline,4TBDMS,isomer #8	CC(C)[C@H](NC(=O)[C@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3099.5	Standard non polar	33892256
Glutaminylvaline,5TBDMS,isomer #1	CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3435.4	Semi standard non polar	33892256
Glutaminylvaline,5TBDMS,isomer #1	CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3239.4	Standard non polar	33892256
Glutaminylvaline,5TBDMS,isomer #2	CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCC(=O)N[Si](C)(C)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	3493.3	Semi standard non polar	33892256
Glutaminylvaline,5TBDMS,isomer #2	CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCC(=O)N[Si](C)(C)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	3252.8	Standard non polar	33892256
Glutaminylvaline,5TBDMS,isomer #3	CC(C)[C@H](NC(=O)[C@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3607.4	Semi standard non polar	33892256
Glutaminylvaline,5TBDMS,isomer #3	CC(C)[C@H](NC(=O)[C@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3284.7	Standard non polar	33892256
Glutaminylvaline,5TBDMS,isomer #4	CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3591.7	Semi standard non polar	33892256
Glutaminylvaline,5TBDMS,isomer #4	CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3307.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glutaminylvaline GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glutaminylvaline 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 - Glutaminylvaline 10V, Positive-QTOF	splash10-0fb9-1390000000-cdb6995c5ca5100a031f	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylvaline 20V, Positive-QTOF	splash10-0f89-9750000000-407109892c852d4a4a24	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylvaline 40V, Positive-QTOF	splash10-0ab9-9100000000-7c863f2eb349a7ed4aa0	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylvaline 10V, Negative-QTOF	splash10-0006-0190000000-837b702c4792d1016dcf	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylvaline 20V, Negative-QTOF	splash10-00mo-6890000000-65acc8448ca83eeed0b6	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylvaline 40V, Negative-QTOF	splash10-0006-9400000000-e9b039f684828cc6f561	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylvaline 10V, Positive-QTOF	splash10-002b-0490000000-8f1a09ff8e719a871267	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylvaline 20V, Positive-QTOF	splash10-0udi-3910000000-f5094c0c98ee715de332	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylvaline 40V, Positive-QTOF	splash10-0k9i-9200000000-ed51e981addd95ae2f0a	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylvaline 10V, Negative-QTOF	splash10-0006-0190000000-56e4a0fd17bd148ee90a	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylvaline 20V, Negative-QTOF	splash10-004l-2900000000-6e7fa9368bed5e008778	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylvaline 40V, Negative-QTOF	splash10-0006-9200000000-c8e5131374c84fdfb3a6	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111856

KNApSAcK ID

Not Available

Chemspider ID

74854306

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57262456

PDB ID

Not Available

ChEBI ID

141433

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

Not Available

Showing metabocard for Glutaminylvaline (HMDB0028810)

MOL for HMDB0028810 (Glutaminylvaline)

3D MOL for HMDB0028810 (Glutaminylvaline)

3D SDF for HMDB0028810 (Glutaminylvaline)

3D-SDF for HMDB0028810 (Glutaminylvaline)

PDB for HMDB0028810 (Glutaminylvaline)

3D PDB for HMDB0028810 (Glutaminylvaline)

SMILES for HMDB0028810 (Glutaminylvaline)

INCHI for HMDB0028810 (Glutaminylvaline)

Structure for HMDB0028810 (Glutaminylvaline)

3D Structure for HMDB0028810 (Glutaminylvaline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra