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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:32 UTC

Update Date

2021-09-14 15:36:53 UTC

HMDB ID

HMDB0028804

Secondary Accession Numbers

HMDB28804

Metabolite Identification

Common Name

Glutaminylphenylalanine

Description

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

Structure

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

HMDB0028804
     RDKit          3D
Glutaminylphenylalanine
 40 40  0  0  0  0  0  0  0  0999 V2000
   -5.6445    0.7434    2.5144 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0805   -0.1369    1.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9187   -1.4319    2.1808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5985    0.2774    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0876    0.0117    0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4893    0.4078   -0.9224 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1205   -0.3771   -1.9826 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0513    0.0700   -0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6771   -1.2379   -0.6615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1801    0.9736   -1.0206 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2549    0.8231   -1.0005 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6791    0.3902    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1011    0.1862    0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9920    1.1587    0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3247    0.9377    1.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8385   -0.3187    0.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9925   -1.3264    0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341   -1.0730    0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6608   -0.1339   -2.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785   -0.6613   -2.7662 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727   -0.4983   -2.3032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9966    0.4796    3.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6160   -2.1430    2.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7722    1.3444    0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0167   -0.3666   -0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5717    0.5447    1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9841   -1.0793    0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6273    1.4919   -1.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4177   -0.6193   -2.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8616    0.2081   -2.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413   -1.9490   -1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6621    1.8063   -1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2878    1.1275    1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519   -0.5575    0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908    2.1395    1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9669    1.7574    1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8936   -0.5049    1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4250   -2.3036    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493   -1.9221    0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970    0.0610   -2.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  2  0
 19 21  1  0
 18 13  1  0
  1 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  6
  7 29  1  0
  7 30  1  0
  9 31  1  0
 11 32  1  6
 12 33  1  0
 12 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 21 40  1  0
M  END


  Mrv1652304032018442D          

 23 23  0  0  1  0            999 V2000
   12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 10 15  1  6  0  0  0
 16 12  2  0  0  0  0
 11 17  1  1  0  0  0
 17 13  2  0  0  0  0
 18 12  1  0  0  0  0
 13 19  1  4  0  0  0
 20 14  2  0  0  0  0
 21 14  1  0  0  0  0
 10 22  1  6  0  0  0
 11 23  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0028804

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](N)(CCC(O)=N)C(O)=N[C@@]([H])(CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H19N3O4/c15-10(6-7-12(16)18)13(19)17-11(14(20)21)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H2,16,18)(H,17,19)(H,20,21)/t10-,11-/m0/s1

> <INCHI_KEY>
VHLZDSUANXBJHW-QWRGUYRKSA-N

> <FORMULA>
C14H19N3O4

> <MOLECULAR_WEIGHT>
293.323

> <EXACT_MASS>
293.137556104

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
29.79773039927804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2S)-2-amino-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-3-phenylpropanoic acid

> <ALOGPS_LOGP>
-2.27

> <JCHEM_LOGP>
-4.132417723693699

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.3579164340782772

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.6091390914627528

> <JCHEM_PKA_STRONGEST_BASIC>
12.837315711838267

> <JCHEM_POLAR_SURFACE_AREA>
139.99

> <JCHEM_REFRACTIVITY>
86.4846

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2S)-2-amino-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028804
     RDKit          3D
Glutaminylphenylalanine
 40 40  0  0  0  0  0  0  0  0999 V2000
   -5.6445    0.7434    2.5144 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0805   -0.1369    1.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9187   -1.4319    2.1808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5985    0.2774    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0876    0.0117    0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4893    0.4078   -0.9224 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1205   -0.3771   -1.9826 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0513    0.0700   -0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6771   -1.2379   -0.6615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1801    0.9736   -1.0206 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2549    0.8231   -1.0005 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6791    0.3902    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1011    0.1862    0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9920    1.1587    0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3247    0.9377    1.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8385   -0.3187    0.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9925   -1.3264    0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341   -1.0730    0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6608   -0.1339   -2.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785   -0.6613   -2.7662 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727   -0.4983   -2.3032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9966    0.4796    3.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6160   -2.1430    2.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7722    1.3444    0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0167   -0.3666   -0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5717    0.5447    1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9841   -1.0793    0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6273    1.4919   -1.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4177   -0.6193   -2.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8616    0.2081   -2.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413   -1.9490   -1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6621    1.8063   -1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2878    1.1275    1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519   -0.5575    0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908    2.1395    1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9669    1.7574    1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8936   -0.5049    1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4250   -2.3036    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493   -1.9221    0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970    0.0610   -2.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  2  0
 19 21  1  0
 18 13  1  0
  1 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  6
  7 29  1  0
  7 30  1  0
  9 31  1  0
 11 32  1  6
 12 33  1  0
 12 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 21 40  1  0
M  END

HEADER    PROTEIN                                 03-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-20         0                                  
HETATM    1  C   UNK     0      24.006   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.673   5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.006   3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.339   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.673   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.339   3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.672   3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.004   3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      14.671   0.770   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       9.336   2.310   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      17.338   2.310   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      16.004   4.620   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      17.338   5.390   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      20.005   5.390   0.000  0.00  0.00           O+0
HETATM   22  H   UNK     0      14.671   3.850   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0      20.005   3.850   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    9                                                       
CONECT    5    3    9                                                       
CONECT    6    7   10                                                       
CONECT    7    6   12                                                       
CONECT    8    9   11                                                       
CONECT    9    4    5    8                                                  
CONECT   10    6   13   15   22                                             
CONECT   11    8   14   17   23                                             
CONECT   12    7   16   18                                                  
CONECT   13   10   17   19                                                  
CONECT   14   11   20   21                                                  
CONECT   15   10                                                            
CONECT   16   12                                                            
CONECT   17   11   13                                                       
CONECT   18   12                                                            
CONECT   19   13                                                            
CONECT   20   14                                                            
CONECT   21   14                                                            
CONECT   22   10                                                            
CONECT   23   11                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

COMPND    HMDB0028804
HETATM    1  N1  UNL     1      -5.644   0.743   2.514  1.00  0.00           N  
HETATM    2  C1  UNL     1      -5.080  -0.137   1.769  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.919  -1.432   2.181  1.00  0.00           O  
HETATM    4  C2  UNL     1      -4.598   0.277   0.431  1.00  0.00           C  
HETATM    5  C3  UNL     1      -3.088   0.012   0.422  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.489   0.408  -0.922  1.00  0.00           C  
HETATM    7  N2  UNL     1      -3.120  -0.377  -1.983  1.00  0.00           N  
HETATM    8  C5  UNL     1      -1.051   0.070  -0.872  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.677  -1.238  -0.662  1.00  0.00           O  
HETATM   10  N3  UNL     1      -0.180   0.974  -1.021  1.00  0.00           N  
HETATM   11  C6  UNL     1       1.255   0.823  -1.000  1.00  0.00           C  
HETATM   12  C7  UNL     1       1.679   0.390   0.362  1.00  0.00           C  
HETATM   13  C8  UNL     1       3.101   0.186   0.568  1.00  0.00           C  
HETATM   14  C9  UNL     1       3.992   1.159   0.975  1.00  0.00           C  
HETATM   15  C10 UNL     1       5.325   0.938   1.166  1.00  0.00           C  
HETATM   16  C11 UNL     1       5.838  -0.319   0.946  1.00  0.00           C  
HETATM   17  C12 UNL     1       4.993  -1.326   0.539  1.00  0.00           C  
HETATM   18  C13 UNL     1       3.634  -1.073   0.352  1.00  0.00           C  
HETATM   19  C14 UNL     1       1.661  -0.134  -2.049  1.00  0.00           C  
HETATM   20  O3  UNL     1       0.779  -0.661  -2.766  1.00  0.00           O  
HETATM   21  O4  UNL     1       2.973  -0.498  -2.303  1.00  0.00           O  
HETATM   22  H1  UNL     1      -5.997   0.480   3.468  1.00  0.00           H  
HETATM   23  H2  UNL     1      -5.616  -2.143   2.000  1.00  0.00           H  
HETATM   24  H3  UNL     1      -4.772   1.344   0.262  1.00  0.00           H  
HETATM   25  H4  UNL     1      -5.017  -0.367  -0.378  1.00  0.00           H  
HETATM   26  H5  UNL     1      -2.572   0.545   1.223  1.00  0.00           H  
HETATM   27  H6  UNL     1      -2.984  -1.079   0.588  1.00  0.00           H  
HETATM   28  H7  UNL     1      -2.627   1.492  -1.103  1.00  0.00           H  
HETATM   29  H8  UNL     1      -2.418  -0.619  -2.721  1.00  0.00           H  
HETATM   30  H9  UNL     1      -3.862   0.208  -2.423  1.00  0.00           H  
HETATM   31  H10 UNL     1      -1.141  -1.949  -1.228  1.00  0.00           H  
HETATM   32  H11 UNL     1       1.662   1.806  -1.309  1.00  0.00           H  
HETATM   33  H12 UNL     1       1.288   1.128   1.118  1.00  0.00           H  
HETATM   34  H13 UNL     1       1.152  -0.558   0.597  1.00  0.00           H  
HETATM   35  H14 UNL     1       3.591   2.140   1.147  1.00  0.00           H  
HETATM   36  H15 UNL     1       5.967   1.757   1.489  1.00  0.00           H  
HETATM   37  H16 UNL     1       6.894  -0.505   1.094  1.00  0.00           H  
HETATM   38  H17 UNL     1       5.425  -2.304   0.374  1.00  0.00           H  
HETATM   39  H18 UNL     1       3.049  -1.922   0.035  1.00  0.00           H  
HETATM   40  H19 UNL     1       3.597   0.061  -2.879  1.00  0.00           H  
CONECT    1    2    2   22
CONECT    2    3    4
CONECT    3   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7    8   28
CONECT    7   29   30
CONECT    8    9   10   10
CONECT    9   31
CONECT   10   11
CONECT   11   12   19   32
CONECT   12   13   33   34
CONECT   13   14   14   18
CONECT   14   15   35
CONECT   15   16   16   36
CONECT   16   17   37
CONECT   17   18   18   38
CONECT   18   39
CONECT   19   20   20   21
CONECT   21   40
END

HMDB0028804
     RDKit          3D
Glutaminylphenylalanine
 40 40  0  0  0  0  0  0  0  0999 V2000
   -5.6445    0.7434    2.5144 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0805   -0.1369    1.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9187   -1.4319    2.1808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5985    0.2774    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0876    0.0117    0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4893    0.4078   -0.9224 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1205   -0.3771   -1.9826 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0513    0.0700   -0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6771   -1.2379   -0.6615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1801    0.9736   -1.0206 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2549    0.8231   -1.0005 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6791    0.3902    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1011    0.1862    0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9920    1.1587    0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3247    0.9377    1.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8385   -0.3187    0.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9925   -1.3264    0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341   -1.0730    0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6608   -0.1339   -2.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785   -0.6613   -2.7662 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727   -0.4983   -2.3032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9966    0.4796    3.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6160   -2.1430    2.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7722    1.3444    0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0167   -0.3666   -0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5717    0.5447    1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9841   -1.0793    0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6273    1.4919   -1.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4177   -0.6193   -2.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8616    0.2081   -2.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413   -1.9490   -1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6621    1.8063   -1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2878    1.1275    1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519   -0.5575    0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908    2.1395    1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9669    1.7574    1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8936   -0.5049    1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4250   -2.3036    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493   -1.9221    0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970    0.0610   -2.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  2  0
 19 21  1  0
 18 13  1  0
  1 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  6
  7 29  1  0
  7 30  1  0
  9 31  1  0
 11 32  1  6
 12 33  1  0
 12 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 21 40  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2S)-2-[(2S)-2-Amino-4-carbamoylbutanamido]-3-phenylpropanoic acid	ChEBI
(2S)-2-{[(2S)-2,5-diamino-5-oxopentanoyl]amino}-3-phenylpropanoic acid	ChEBI
Glutamine phenylalanine dipeptide	ChEBI
Glutamine-phenylalanine	ChEBI
L-GLN-L-Phe	ChEBI
L-Glutaminyl-phe	ChEBI
N-Glutaminylphenylalanine	ChEBI
N-L-Glutaminyl-L-phenylalanine	ChEBI
Q-F	ChEBI
Q-F Dipeptide	ChEBI
QF	ChEBI
QF Dipeptide	ChEBI
(2S)-2-[(2S)-2-Amino-4-carbamoylbutanamido]-3-phenylpropanoate	Generator
(2S)-2-{[(2S)-2,5-diamino-5-oxopentanoyl]amino}-3-phenylpropanoate	Generator
GLN-Phe	HMDB
L-Glutaminyl-L-phenylalanine	HMDB
Glutaminyl-phenylalanine	HMDB
Glutamine-phenylalanine dipeptide	HMDB
(2S)-2-{[(2S)-2-amino-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-3-phenylpropanoate	HMDB
Glutaminylphenylalanine	HMDB, ChEBI

Chemical Formula

C₁₄H₁₉N₃O₄

Average Molecular Weight

293.323

Monoisotopic Molecular Weight

293.137556104

IUPAC Name

(2S)-2-{[(2S)-2-amino-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-3-phenylpropanoic acid

Traditional Name

(2S)-2-{[(2S)-2-amino-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-3-phenylpropanoic acid

CAS Registry Number

92327-75-8

SMILES

[H][C@](N)(CCC(O)=N)C(O)=N[C@@]([H])(CC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C14H19N3O4/c15-10(6-7-12(16)18)13(19)17-11(14(20)21)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H2,16,18)(H,17,19)(H,20,21)/t10-,11-/m0/s1

InChI Key

VHLZDSUANXBJHW-QWRGUYRKSA-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
Phenylalanine or derivatives
Glutamine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
3-phenylpropanoic-acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
N-acyl-amine
Fatty amide
Monocyclic benzene moiety
Benzenoid
Fatty acyl
Amino acid or derivatives
Carboxamide group
Primary carboxylic acid amide
Secondary carboxylic acid amide
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Primary amine
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Animal origin

Poultry

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

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-2.88	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.22 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-4.1	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	-0.61	ChemAxon
pKa (Strongest Basic)	12.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	139.99 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	86.48 m³·mol⁻¹	ChemAxon
Polarizability	29.8 Å³	ChemAxon
Number of Rings	1	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]+	167.069	30932474
DeepCCS	[M-H]-	164.711	30932474
DeepCCS	[M-2H]-	198.295	30932474
DeepCCS	[M+Na]+	173.524	30932474
AllCCS	[M+H]+	167.0	32859911
AllCCS	[M+H-H2O]+	163.9	32859911
AllCCS	[M+NH4]+	169.8	32859911
AllCCS	[M+Na]+	170.6	32859911
AllCCS	[M-H]-	168.3	32859911
AllCCS	[M+Na-2H]-	168.6	32859911
AllCCS	[M+HCOO]-	169.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glutaminylphenylalanine	[H][C@](N)(CCC(O)=N)C(O)=N[C@@]([H])(CC1=CC=CC=C1)C(O)=O	3652.5	Standard polar	33892256
Glutaminylphenylalanine	[H][C@](N)(CCC(O)=N)C(O)=N[C@@]([H])(CC1=CC=CC=C1)C(O)=O	2593.2	Standard non polar	33892256
Glutaminylphenylalanine	[H][C@](N)(CCC(O)=N)C(O)=N[C@@]([H])(CC1=CC=CC=C1)C(O)=O	2878.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glutaminylphenylalanine,1TMS,isomer #1	C[Si](C)(C)OC(=N)CC[C@H](N)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O	2754.4	Semi standard non polar	33892256
Glutaminylphenylalanine,1TMS,isomer #2	C[Si](C)(C)OC(=N[C@@H](CC1=CC=CC=C1)C(=O)O)[C@@H](N)CCC(=N)O	2717.8	Semi standard non polar	33892256
Glutaminylphenylalanine,1TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)N=C(O)[C@@H](N)CCC(=N)O	2703.7	Semi standard non polar	33892256
Glutaminylphenylalanine,1TMS,isomer #4	C[Si](C)(C)N[C@@H](CCC(=N)O)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O	2805.4	Semi standard non polar	33892256
Glutaminylphenylalanine,1TMS,isomer #5	C[Si](C)(C)N=C(O)CC[C@H](N)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O	2735.5	Semi standard non polar	33892256
Glutaminylphenylalanine,2TMS,isomer #1	C[Si](C)(C)OC(=N)CC[C@H](N)C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C	2664.0	Semi standard non polar	33892256
Glutaminylphenylalanine,2TMS,isomer #10	C[Si](C)(C)N([C@@H](CCC(=N)O)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	2909.9	Semi standard non polar	33892256
Glutaminylphenylalanine,2TMS,isomer #11	C[Si](C)(C)N=C(O)CC[C@H](N[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O	2774.5	Semi standard non polar	33892256
Glutaminylphenylalanine,2TMS,isomer #2	C[Si](C)(C)OC(=N)CC[C@H](N)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	2653.0	Semi standard non polar	33892256
Glutaminylphenylalanine,2TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(=N)O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O	2777.8	Semi standard non polar	33892256
Glutaminylphenylalanine,2TMS,isomer #4	C[Si](C)(C)N=C(CC[C@H](N)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C	2637.5	Semi standard non polar	33892256
Glutaminylphenylalanine,2TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)N=C(O[Si](C)(C)C)[C@@H](N)CCC(=N)O	2653.4	Semi standard non polar	33892256
Glutaminylphenylalanine,2TMS,isomer #6	C[Si](C)(C)N[C@@H](CCC(=N)O)C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C	2753.6	Semi standard non polar	33892256
Glutaminylphenylalanine,2TMS,isomer #7	C[Si](C)(C)N=C(O)CC[C@H](N)C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C	2677.1	Semi standard non polar	33892256
Glutaminylphenylalanine,2TMS,isomer #8	C[Si](C)(C)N[C@@H](CCC(=N)O)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	2737.6	Semi standard non polar	33892256
Glutaminylphenylalanine,2TMS,isomer #9	C[Si](C)(C)N=C(O)CC[C@H](N)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	2670.1	Semi standard non polar	33892256
Glutaminylphenylalanine,3TMS,isomer #1	C[Si](C)(C)OC(=N)CC[C@H](N)C(=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2588.0	Semi standard non polar	33892256
Glutaminylphenylalanine,3TMS,isomer #10	C[Si](C)(C)OC(=N[C@@H](CC1=CC=CC=C1)C(=O)O)[C@H](CCC(=N)O)N([Si](C)(C)C)[Si](C)(C)C	2807.3	Semi standard non polar	33892256
Glutaminylphenylalanine,3TMS,isomer #11	C[Si](C)(C)N=C(O)CC[C@H](N[Si](C)(C)C)C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C	2716.7	Semi standard non polar	33892256
Glutaminylphenylalanine,3TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)N=C(O)[C@H](CCC(=N)O)N([Si](C)(C)C)[Si](C)(C)C	2810.9	Semi standard non polar	33892256
Glutaminylphenylalanine,3TMS,isomer #13	C[Si](C)(C)N=C(O)CC[C@H](N[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	2718.0	Semi standard non polar	33892256
Glutaminylphenylalanine,3TMS,isomer #14	C[Si](C)(C)N=C(O)CC[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2848.0	Semi standard non polar	33892256
Glutaminylphenylalanine,3TMS,isomer #2	C[Si](C)(C)N[C@@H](CCC(=N)O[Si](C)(C)C)C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C	2678.3	Semi standard non polar	33892256
Glutaminylphenylalanine,3TMS,isomer #3	C[Si](C)(C)N=C(CC[C@H](N)C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	2552.4	Semi standard non polar	33892256
Glutaminylphenylalanine,3TMS,isomer #4	C[Si](C)(C)N[C@@H](CCC(=N)O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	2688.2	Semi standard non polar	33892256
Glutaminylphenylalanine,3TMS,isomer #5	C[Si](C)(C)N=C(CC[C@H](N)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2542.7	Semi standard non polar	33892256
Glutaminylphenylalanine,3TMS,isomer #6	C[Si](C)(C)OC(=N)CC[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2833.8	Semi standard non polar	33892256
Glutaminylphenylalanine,3TMS,isomer #7	C[Si](C)(C)N=C(CC[C@H](N[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C	2680.0	Semi standard non polar	33892256
Glutaminylphenylalanine,3TMS,isomer #8	C[Si](C)(C)N[C@@H](CCC(=N)O)C(=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2672.7	Semi standard non polar	33892256
Glutaminylphenylalanine,3TMS,isomer #9	C[Si](C)(C)N=C(O)CC[C@H](N)C(=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2608.3	Semi standard non polar	33892256
Glutaminylphenylalanine,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(=N)O[Si](C)(C)C)C(=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2625.9	Semi standard non polar	33892256
Glutaminylphenylalanine,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(=N)O[Si](C)(C)C)C(=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2538.1	Standard non polar	33892256
Glutaminylphenylalanine,4TMS,isomer #10	C[Si](C)(C)N=C(O)CC[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2786.0	Semi standard non polar	33892256
Glutaminylphenylalanine,4TMS,isomer #10	C[Si](C)(C)N=C(O)CC[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2602.7	Standard non polar	33892256
Glutaminylphenylalanine,4TMS,isomer #11	C[Si](C)(C)N=C(O)CC[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2813.4	Semi standard non polar	33892256
Glutaminylphenylalanine,4TMS,isomer #11	C[Si](C)(C)N=C(O)CC[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2668.5	Standard non polar	33892256
Glutaminylphenylalanine,4TMS,isomer #2	C[Si](C)(C)N=C(CC[C@H](N)C(=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2497.0	Semi standard non polar	33892256
Glutaminylphenylalanine,4TMS,isomer #2	C[Si](C)(C)N=C(CC[C@H](N)C(=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2421.1	Standard non polar	33892256
Glutaminylphenylalanine,4TMS,isomer #3	C[Si](C)(C)OC(=N)CC[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2779.4	Semi standard non polar	33892256
Glutaminylphenylalanine,4TMS,isomer #3	C[Si](C)(C)OC(=N)CC[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2645.3	Standard non polar	33892256
Glutaminylphenylalanine,4TMS,isomer #4	C[Si](C)(C)N=C(CC[C@H](N[Si](C)(C)C)C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	2584.5	Semi standard non polar	33892256
Glutaminylphenylalanine,4TMS,isomer #4	C[Si](C)(C)N=C(CC[C@H](N[Si](C)(C)C)C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	2465.6	Standard non polar	33892256
Glutaminylphenylalanine,4TMS,isomer #5	C[Si](C)(C)OC(=N)CC[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2793.5	Semi standard non polar	33892256
Glutaminylphenylalanine,4TMS,isomer #5	C[Si](C)(C)OC(=N)CC[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2684.8	Standard non polar	33892256
Glutaminylphenylalanine,4TMS,isomer #6	C[Si](C)(C)N=C(CC[C@H](N[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2600.4	Semi standard non polar	33892256
Glutaminylphenylalanine,4TMS,isomer #6	C[Si](C)(C)N=C(CC[C@H](N[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2546.3	Standard non polar	33892256
Glutaminylphenylalanine,4TMS,isomer #7	C[Si](C)(C)N=C(CC[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2762.3	Semi standard non polar	33892256
Glutaminylphenylalanine,4TMS,isomer #7	C[Si](C)(C)N=C(CC[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2646.6	Standard non polar	33892256
Glutaminylphenylalanine,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)N=C(O[Si](C)(C)C)[C@H](CCC(=N)O)N([Si](C)(C)C)[Si](C)(C)C	2756.8	Semi standard non polar	33892256
Glutaminylphenylalanine,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)N=C(O[Si](C)(C)C)[C@H](CCC(=N)O)N([Si](C)(C)C)[Si](C)(C)C	2669.9	Standard non polar	33892256
Glutaminylphenylalanine,4TMS,isomer #9	C[Si](C)(C)N=C(O)CC[C@H](N[Si](C)(C)C)C(=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2654.5	Semi standard non polar	33892256
Glutaminylphenylalanine,4TMS,isomer #9	C[Si](C)(C)N=C(O)CC[C@H](N[Si](C)(C)C)C(=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2494.1	Standard non polar	33892256
Glutaminylphenylalanine,5TMS,isomer #1	C[Si](C)(C)OC(=N)CC[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2784.0	Semi standard non polar	33892256
Glutaminylphenylalanine,5TMS,isomer #1	C[Si](C)(C)OC(=N)CC[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2656.3	Standard non polar	33892256
Glutaminylphenylalanine,5TMS,isomer #2	C[Si](C)(C)N=C(CC[C@H](N[Si](C)(C)C)C(=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2574.1	Semi standard non polar	33892256
Glutaminylphenylalanine,5TMS,isomer #2	C[Si](C)(C)N=C(CC[C@H](N[Si](C)(C)C)C(=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2485.3	Standard non polar	33892256
Glutaminylphenylalanine,5TMS,isomer #3	C[Si](C)(C)N=C(CC[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2730.3	Semi standard non polar	33892256
Glutaminylphenylalanine,5TMS,isomer #3	C[Si](C)(C)N=C(CC[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2571.2	Standard non polar	33892256
Glutaminylphenylalanine,5TMS,isomer #4	C[Si](C)(C)N=C(CC[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2745.7	Semi standard non polar	33892256
Glutaminylphenylalanine,5TMS,isomer #4	C[Si](C)(C)N=C(CC[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2651.1	Standard non polar	33892256
Glutaminylphenylalanine,5TMS,isomer #5	C[Si](C)(C)N=C(O)CC[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2773.2	Semi standard non polar	33892256
Glutaminylphenylalanine,5TMS,isomer #5	C[Si](C)(C)N=C(O)CC[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2599.6	Standard non polar	33892256
Glutaminylphenylalanine,6TMS,isomer #1	C[Si](C)(C)N=C(CC[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2771.3	Semi standard non polar	33892256
Glutaminylphenylalanine,6TMS,isomer #1	C[Si](C)(C)N=C(CC[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2598.2	Standard non polar	33892256
Glutaminylphenylalanine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=N)CC[C@H](N)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O	2965.1	Semi standard non polar	33892256
Glutaminylphenylalanine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=N[C@@H](CC1=CC=CC=C1)C(=O)O)[C@@H](N)CCC(=N)O	2946.2	Semi standard non polar	33892256
Glutaminylphenylalanine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)N=C(O)[C@@H](N)CCC(=N)O	2937.3	Semi standard non polar	33892256
Glutaminylphenylalanine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N)O)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O	2997.7	Semi standard non polar	33892256
Glutaminylphenylalanine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(O)CC[C@H](N)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O	2932.6	Semi standard non polar	33892256
Glutaminylphenylalanine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=N)CC[C@H](N)C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C(C)(C)C	3071.8	Semi standard non polar	33892256
Glutaminylphenylalanine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N([C@@H](CCC(=N)O)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3267.4	Semi standard non polar	33892256
Glutaminylphenylalanine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C(O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O	3174.0	Semi standard non polar	33892256
Glutaminylphenylalanine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=N)CC[C@H](N)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	3104.2	Semi standard non polar	33892256
Glutaminylphenylalanine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N)O[Si](C)(C)C(C)(C)C)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O	3181.3	Semi standard non polar	33892256
Glutaminylphenylalanine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(CC[C@H](N)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C(C)(C)C	3115.5	Semi standard non polar	33892256
Glutaminylphenylalanine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)N=C(O[Si](C)(C)C(C)(C)C)[C@@H](N)CCC(=N)O	3076.4	Semi standard non polar	33892256
Glutaminylphenylalanine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N)O)C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C(C)(C)C	3125.0	Semi standard non polar	33892256
Glutaminylphenylalanine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(O)CC[C@H](N)C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C(C)(C)C	3088.7	Semi standard non polar	33892256
Glutaminylphenylalanine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N)O)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	3143.9	Semi standard non polar	33892256
Glutaminylphenylalanine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C(O)CC[C@H](N)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	3102.6	Semi standard non polar	33892256
Glutaminylphenylalanine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=N)CC[C@H](N)C(=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3233.9	Semi standard non polar	33892256
Glutaminylphenylalanine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=N[C@@H](CC1=CC=CC=C1)C(=O)O)[C@H](CCC(=N)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3419.6	Semi standard non polar	33892256
Glutaminylphenylalanine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C(O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C(C)(C)C	3265.8	Semi standard non polar	33892256
Glutaminylphenylalanine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)N=C(O)[C@H](CCC(=N)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3431.9	Semi standard non polar	33892256
Glutaminylphenylalanine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N=C(O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	3312.0	Semi standard non polar	33892256
Glutaminylphenylalanine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N=C(O)CC[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3466.3	Semi standard non polar	33892256
Glutaminylphenylalanine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N)O[Si](C)(C)C(C)(C)C)C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C(C)(C)C	3273.3	Semi standard non polar	33892256
Glutaminylphenylalanine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(CC[C@H](N)C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3224.6	Semi standard non polar	33892256
Glutaminylphenylalanine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N)O[Si](C)(C)C(C)(C)C)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	3281.8	Semi standard non polar	33892256
Glutaminylphenylalanine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(CC[C@H](N)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3232.7	Semi standard non polar	33892256
Glutaminylphenylalanine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=N)CC[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3475.6	Semi standard non polar	33892256
Glutaminylphenylalanine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(CC[C@H](N[Si](C)(C)C(C)(C)C)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C(C)(C)C	3318.5	Semi standard non polar	33892256
Glutaminylphenylalanine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N)O)C(=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3228.8	Semi standard non polar	33892256
Glutaminylphenylalanine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C(O)CC[C@H](N)C(=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3219.6	Semi standard non polar	33892256
Glutaminylphenylalanine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N)O[Si](C)(C)C(C)(C)C)C(=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3400.4	Semi standard non polar	33892256
Glutaminylphenylalanine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N)O[Si](C)(C)C(C)(C)C)C(=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3184.1	Standard non polar	33892256
Glutaminylphenylalanine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C(O)CC[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3625.4	Semi standard non polar	33892256
Glutaminylphenylalanine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C(O)CC[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3155.9	Standard non polar	33892256
Glutaminylphenylalanine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C(O)CC[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3649.5	Semi standard non polar	33892256
Glutaminylphenylalanine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C(O)CC[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3280.3	Standard non polar	33892256
Glutaminylphenylalanine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(CC[C@H](N)C(=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3364.5	Semi standard non polar	33892256
Glutaminylphenylalanine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(CC[C@H](N)C(=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3009.6	Standard non polar	33892256
Glutaminylphenylalanine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=N)CC[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3643.4	Semi standard non polar	33892256
Glutaminylphenylalanine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=N)CC[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3250.4	Standard non polar	33892256
Glutaminylphenylalanine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(CC[C@H](N[Si](C)(C)C(C)(C)C)C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3394.1	Semi standard non polar	33892256
Glutaminylphenylalanine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(CC[C@H](N[Si](C)(C)C(C)(C)C)C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2999.6	Standard non polar	33892256
Glutaminylphenylalanine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=N)CC[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3649.1	Semi standard non polar	33892256
Glutaminylphenylalanine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=N)CC[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3337.6	Standard non polar	33892256
Glutaminylphenylalanine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(CC[C@H](N[Si](C)(C)C(C)(C)C)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3412.3	Semi standard non polar	33892256
Glutaminylphenylalanine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(CC[C@H](N[Si](C)(C)C(C)(C)C)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3133.8	Standard non polar	33892256
Glutaminylphenylalanine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(CC[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3662.8	Semi standard non polar	33892256
Glutaminylphenylalanine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(CC[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3196.0	Standard non polar	33892256
Glutaminylphenylalanine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)N=C(O[Si](C)(C)C(C)(C)C)[C@H](CCC(=N)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3595.5	Semi standard non polar	33892256
Glutaminylphenylalanine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)N=C(O[Si](C)(C)C(C)(C)C)[C@H](CCC(=N)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3328.4	Standard non polar	33892256
Glutaminylphenylalanine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C(O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3389.1	Semi standard non polar	33892256
Glutaminylphenylalanine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C(O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3073.1	Standard non polar	33892256
Glutaminylphenylalanine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=N)CC[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3796.4	Semi standard non polar	33892256
Glutaminylphenylalanine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=N)CC[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3402.7	Standard non polar	33892256
Glutaminylphenylalanine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(CC[C@H](N[Si](C)(C)C(C)(C)C)C(=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3507.4	Semi standard non polar	33892256
Glutaminylphenylalanine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(CC[C@H](N[Si](C)(C)C(C)(C)C)C(=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3175.4	Standard non polar	33892256
Glutaminylphenylalanine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(CC[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3808.5	Semi standard non polar	33892256
Glutaminylphenylalanine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(CC[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3225.1	Standard non polar	33892256
Glutaminylphenylalanine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(CC[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3803.8	Semi standard non polar	33892256
Glutaminylphenylalanine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(CC[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3347.3	Standard non polar	33892256
Glutaminylphenylalanine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(O)CC[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3794.6	Semi standard non polar	33892256
Glutaminylphenylalanine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(O)CC[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3308.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glutaminylphenylalanine 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 - Glutaminylphenylalanine 10V, Positive-QTOF	splash10-01r6-2490000000-6aecdb6c2043ca281bcc	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylphenylalanine 20V, Positive-QTOF	splash10-0j59-4930000000-cfb1acc72ffa02a882c0	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylphenylalanine 40V, Positive-QTOF	splash10-0006-9200000000-d0adcd591dfb628e6fa8	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylphenylalanine 10V, Negative-QTOF	splash10-0006-0190000000-16d262ad06d239815127	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylphenylalanine 20V, Negative-QTOF	splash10-0006-4690000000-b2b0f0fd6a842ef797f7	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylphenylalanine 40V, Negative-QTOF	splash10-0006-9500000000-3cb1bde54e3c99526124	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylphenylalanine 10V, Positive-QTOF	splash10-0006-0290000000-abfc0de2d6d4ad40e4b5	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylphenylalanine 20V, Positive-QTOF	splash10-0fv3-8950000000-f7cd40e78b5945073191	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylphenylalanine 40V, Positive-QTOF	splash10-0k9i-9200000000-deccd1106d328820638c	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylphenylalanine 10V, Negative-QTOF	splash10-00kf-0890000000-53af1019fc06cf368757	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylphenylalanine 20V, Negative-QTOF	splash10-01tc-3900000000-1769c9ee1b26b64dddd0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylphenylalanine 40V, Negative-QTOF	splash10-00kf-9600000000-5bbf21573e84d8ab87a8	2021-10-12	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

FDB098199

KNApSAcK ID

Not Available

Chemspider ID

74854305

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57288566

PDB ID

Not Available

ChEBI ID

141430

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 Glutaminylphenylalanine (HMDB0028804)

MOL for HMDB0028804 (Glutaminylphenylalanine)

3D MOL for HMDB0028804 (Glutaminylphenylalanine)

3D SDF for HMDB0028804 (Glutaminylphenylalanine)

3D-SDF for HMDB0028804 (Glutaminylphenylalanine)

PDB for HMDB0028804 (Glutaminylphenylalanine)

3D PDB for HMDB0028804 (Glutaminylphenylalanine)

SMILES for HMDB0028804 (Glutaminylphenylalanine)

INCHI for HMDB0028804 (Glutaminylphenylalanine)

Structure for HMDB0028804 (Glutaminylphenylalanine)

3D Structure for HMDB0028804 (Glutaminylphenylalanine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra