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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 15:36:53 UTC

HMDB ID

HMDB0028806

Secondary Accession Numbers

HMDB28806

Metabolite Identification

Common Name

Glutaminylserine

Description

Glutaminylserine, also known as Q-S dipeptide or H-GLN-ser-OH, 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. Glutaminylserine 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 glutaminylserine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Glutaminylserine.

Structure

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

HMDB0028806
     RDKit          3D
Glutaminylserine
 31 30  0  0  0  0  0  0  0  0999 V2000
    3.3866   -0.5321   -2.0856 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2206   -0.6628   -0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4005   -1.7677   -0.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8444    0.5124    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808    0.1388    1.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9932   -0.6249    1.4442 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9764   -1.8762    0.7813 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1520    0.2111    1.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1912    1.3848    1.4596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1447   -0.2360    0.1451 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2417    0.6327   -0.2496 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3112    0.7579   -1.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3696    1.5938   -2.0974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5350    0.0519    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5571   -1.0305    0.8091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7009    0.7205   -0.0813 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8058    0.1705   -2.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0876   -1.1558   -2.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7966    1.1044    0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1642    1.2010   -0.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0563    1.0867    2.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0093   -0.4768    2.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8276   -0.8728    2.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4549   -2.6102    1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7051   -1.8657   -0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1578   -1.1875   -0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1185    1.6023    0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5081   -0.2175   -2.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3419    1.1473   -2.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0581    2.4641   -2.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6220    0.3364    0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  1
  7 24  1  0
  7 25  1  0
 10 26  1  0
 11 27  1  1
 12 28  1  0
 12 29  1  0
 13 30  1  0
 16 31  1  0
M  END

      
  Mrv1652304062013372D          

 16 15  0  0  0  0            999 V2000
 2502.0697 2500.2855    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.3557 2499.8722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.6416 2500.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9274 2499.8722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2499.2133 2500.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.4991 2499.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.7851 2500.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.0711 2499.8722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2497.7851 2501.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9274 2499.0477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.6416 2501.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.7837 2499.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.4979 2500.2855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.7837 2499.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.0697 2501.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.7837 2501.5213    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  1  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  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028806

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H15N3O5/c9-4(1-2-6(10)13)7(14)11-5(3-12)8(15)16/h4-5,12H,1-3,9H2,(H2,10,13)(H,11,14)(H,15,16)/t4-,5-/m0/s1

> <INCHI_KEY>
UKKNTTCNGZLJEX-WHFBIAKZSA-N

> <FORMULA>
C8H15N3O5

> <MOLECULAR_WEIGHT>
233.224

> <EXACT_MASS>
233.101170595

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
22.091624099192874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.45

> <JCHEM_LOGP>
-5.586975561484402

> <ALOGPS_LOGS>
-1.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.629531708133115

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.393850336470423

> <JCHEM_PKA_STRONGEST_BASIC>
8.2255042791461

> <JCHEM_POLAR_SURFACE_AREA>
155.74

> <JCHEM_REFRACTIVITY>
51.951

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028806
     RDKit          3D
Glutaminylserine
 31 30  0  0  0  0  0  0  0  0999 V2000
    3.3866   -0.5321   -2.0856 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2206   -0.6628   -0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4005   -1.7677   -0.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8444    0.5124    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808    0.1388    1.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9932   -0.6249    1.4442 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9764   -1.8762    0.7813 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1520    0.2111    1.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1912    1.3848    1.4596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1447   -0.2360    0.1451 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2417    0.6327   -0.2496 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3112    0.7579   -1.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3696    1.5938   -2.0974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5350    0.0519    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5571   -1.0305    0.8091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7009    0.7205   -0.0813 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8058    0.1705   -2.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0876   -1.1558   -2.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7966    1.1044    0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1642    1.2010   -0.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0563    1.0867    2.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0093   -0.4768    2.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8276   -0.8728    2.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4549   -2.6102    1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7051   -1.8657   -0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1578   -1.1875   -0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1185    1.6023    0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5081   -0.2175   -2.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3419    1.1473   -2.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0581    2.4641   -2.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6220    0.3364    0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  1
  7 24  1  0
  7 25  1  0
 10 26  1  0
 11 27  1  1
 12 28  1  0
 12 29  1  0
 13 30  1  0
 16 31  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0    4670.5304667.200   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    4669.1974666.428   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    4667.8644667.200   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    4666.5314666.428   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    4665.1984667.200   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    4663.8654666.428   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    4662.5324667.200   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0    4661.1994666.428   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0    4662.5324668.739   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0    4666.5314664.889   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0    4667.8644668.739   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    4671.8634666.428   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0    4673.1964667.200   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0    4671.8634664.889   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0    4670.5304668.739   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0    4671.8634669.506   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                                                       
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0028806
HETATM    1  N1  UNL     1       3.387  -0.532  -2.086  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.221  -0.663  -0.667  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.401  -1.768  -0.131  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.844   0.512   0.134  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.281   0.139   1.447  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.993  -0.625   1.444  1.00  0.00           C  
HETATM    7  N2  UNL     1       0.976  -1.876   0.781  1.00  0.00           N  
HETATM    8  C5  UNL     1      -0.152   0.211   1.005  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.191   1.385   1.460  1.00  0.00           O  
HETATM   10  N3  UNL     1      -1.145  -0.236   0.145  1.00  0.00           N  
HETATM   11  C6  UNL     1      -2.242   0.633  -0.250  1.00  0.00           C  
HETATM   12  C7  UNL     1      -2.311   0.758  -1.765  1.00  0.00           C  
HETATM   13  O3  UNL     1      -3.370   1.594  -2.097  1.00  0.00           O  
HETATM   14  C8  UNL     1      -3.535   0.052   0.194  1.00  0.00           C  
HETATM   15  O4  UNL     1      -3.557  -1.030   0.809  1.00  0.00           O  
HETATM   16  O5  UNL     1      -4.701   0.720  -0.081  1.00  0.00           O  
HETATM   17  H1  UNL     1       2.806   0.170  -2.584  1.00  0.00           H  
HETATM   18  H2  UNL     1       4.088  -1.156  -2.541  1.00  0.00           H  
HETATM   19  H3  UNL     1       3.797   1.104   0.286  1.00  0.00           H  
HETATM   20  H4  UNL     1       2.164   1.201  -0.431  1.00  0.00           H  
HETATM   21  H5  UNL     1       2.056   1.087   2.029  1.00  0.00           H  
HETATM   22  H6  UNL     1       3.009  -0.477   2.054  1.00  0.00           H  
HETATM   23  H7  UNL     1       0.828  -0.873   2.560  1.00  0.00           H  
HETATM   24  H8  UNL     1       0.455  -2.610   1.315  1.00  0.00           H  
HETATM   25  H9  UNL     1       0.705  -1.866  -0.211  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.158  -1.187  -0.247  1.00  0.00           H  
HETATM   27  H11 UNL     1      -2.118   1.602   0.230  1.00  0.00           H  
HETATM   28  H12 UNL     1      -2.508  -0.217  -2.234  1.00  0.00           H  
HETATM   29  H13 UNL     1      -1.342   1.147  -2.115  1.00  0.00           H  
HETATM   30  H14 UNL     1      -3.058   2.464  -2.454  1.00  0.00           H  
HETATM   31  H15 UNL     1      -5.622   0.336   0.096  1.00  0.00           H  
CONECT    1    2   17   18
CONECT    2    3    3    4
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7    8   23
CONECT    7   24   25
CONECT    8    9    9   10
CONECT   10   11   26
CONECT   11   12   14   27
CONECT   12   13   28   29
CONECT   13   30
CONECT   14   15   15   16
CONECT   16   31
END

HMDB0028806
     RDKit          3D
Glutaminylserine
 31 30  0  0  0  0  0  0  0  0999 V2000
    3.3866   -0.5321   -2.0856 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2206   -0.6628   -0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4005   -1.7677   -0.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8444    0.5124    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808    0.1388    1.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9932   -0.6249    1.4442 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9764   -1.8762    0.7813 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1520    0.2111    1.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1912    1.3848    1.4596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1447   -0.2360    0.1451 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2417    0.6327   -0.2496 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3112    0.7579   -1.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3696    1.5938   -2.0974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5350    0.0519    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5571   -1.0305    0.8091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7009    0.7205   -0.0813 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8058    0.1705   -2.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0876   -1.1558   -2.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7966    1.1044    0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1642    1.2010   -0.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0563    1.0867    2.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0093   -0.4768    2.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8276   -0.8728    2.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4549   -2.6102    1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7051   -1.8657   -0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1578   -1.1875   -0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1185    1.6023    0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5081   -0.2175   -2.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3419    1.1473   -2.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0581    2.4641   -2.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6220    0.3364    0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  1
  7 24  1  0
  7 25  1  0
 10 26  1  0
 11 27  1  1
 12 28  1  0
 12 29  1  0
 13 30  1  0
 16 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
H-GLN-Ser-OH	ChEBI
L-GLN-L-Ser	ChEBI
Q-S	ChEBI
Q-S Dipeptide	ChEBI
QS	ChEBI
QS Dipeptide	ChEBI
GLN-Ser	HMDB
L-Glutaminyl-L-serine	HMDB
N-Glutaminylserine	HMDB
N-L-Glutaminyl-L-serine	HMDB
Glutaminyl-serine	HMDB
Glutamine serine dipeptide	HMDB
Glutamine-serine dipeptide	HMDB
(2S)-2-{[(2S)-2-amino-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-3-hydroxypropanoate	HMDB
Glutaminylserine	HMDB

Chemical Formula

C₈H₁₅N₃O₅

Average Molecular Weight

233.224

Monoisotopic Molecular Weight

233.101170595

IUPAC Name

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

Traditional Name

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

CAS Registry Number

5875-40-1

SMILES

N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(O)=O

InChI Identifier

InChI=1S/C8H15N3O5/c9-4(1-2-6(10)13)7(14)11-5(3-12)8(15)16/h4-5,12H,1-3,9H2,(H2,10,13)(H,11,14)(H,15,16)/t4-,5-/m0/s1

InChI Key

UKKNTTCNGZLJEX-WHFBIAKZSA-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
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
Serine or derivatives
Alpha-amino acid or derivatives
Beta-hydroxy acid
Fatty acyl
Fatty amide
Hydroxy acid
N-acyl-amine
Amino acid
Secondary carboxylic acid amide
Primary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Organonitrogen compound
Primary aliphatic amine
Organooxygen compound
Primary alcohol
Primary amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Organic nitrogen 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	-5.59	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	20.2 g/L	ALOGPS
logP	-3.4	ALOGPS
logP	-5.6	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	3.39	ChemAxon
pKa (Strongest Basic)	8.23	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.74 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	51.95 m³·mol⁻¹	ChemAxon
Polarizability	22.09 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]+	155.157	30932474
DeepCCS	[M-H]-	152.762	30932474
DeepCCS	[M-2H]-	185.823	30932474
DeepCCS	[M+Na]+	161.211	30932474
AllCCS	[M+H]+	149.8	32859911
AllCCS	[M+H-H2O]+	146.5	32859911
AllCCS	[M+NH4]+	152.9	32859911
AllCCS	[M+Na]+	153.8	32859911
AllCCS	[M-H]-	148.1	32859911
AllCCS	[M+Na-2H]-	148.6	32859911
AllCCS	[M+HCOO]-	149.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glutaminylserine	N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(O)=O	3055.7	Standard polar	33892256
Glutaminylserine	N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(O)=O	2072.9	Standard non polar	33892256
Glutaminylserine	N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(O)=O	2597.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glutaminylserine,1TMS,isomer #1	C[Si](C)(C)OC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)O	2269.2	Semi standard non polar	33892256
Glutaminylserine,1TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(N)=O	2268.9	Semi standard non polar	33892256
Glutaminylserine,1TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)O	2319.6	Semi standard non polar	33892256
Glutaminylserine,1TMS,isomer #4	C[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N[C@@H](CO)C(=O)O	2360.2	Semi standard non polar	33892256
Glutaminylserine,1TMS,isomer #5	C[Si](C)(C)N(C(=O)[C@@H](N)CCC(N)=O)[C@@H](CO)C(=O)O	2253.4	Semi standard non polar	33892256
Glutaminylserine,2TMS,isomer #1	C[Si](C)(C)OC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)O[Si](C)(C)C	2280.6	Semi standard non polar	33892256
Glutaminylserine,2TMS,isomer #10	C[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C	2311.6	Semi standard non polar	33892256
Glutaminylserine,2TMS,isomer #11	C[Si](C)(C)N(C(=O)CC[C@H](N)C(=O)N[C@@H](CO)C(=O)O)[Si](C)(C)C	2489.5	Semi standard non polar	33892256
Glutaminylserine,2TMS,isomer #12	C[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C	2297.1	Semi standard non polar	33892256
Glutaminylserine,2TMS,isomer #2	C[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O	2325.2	Semi standard non polar	33892256
Glutaminylserine,2TMS,isomer #3	C[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O	2340.5	Semi standard non polar	33892256
Glutaminylserine,2TMS,isomer #4	C[Si](C)(C)OC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(N)=O)[Si](C)(C)C	2290.9	Semi standard non polar	33892256
Glutaminylserine,2TMS,isomer #5	C[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C	2341.9	Semi standard non polar	33892256
Glutaminylserine,2TMS,isomer #6	C[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C	2359.3	Semi standard non polar	33892256
Glutaminylserine,2TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CO)N(C(=O)[C@@H](N)CCC(N)=O)[Si](C)(C)C	2248.3	Semi standard non polar	33892256
Glutaminylserine,2TMS,isomer #8	C[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CO)C(=O)O	2412.6	Semi standard non polar	33892256
Glutaminylserine,2TMS,isomer #9	C[Si](C)(C)N([C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)O)[Si](C)(C)C	2464.5	Semi standard non polar	33892256
Glutaminylserine,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2336.8	Semi standard non polar	33892256
Glutaminylserine,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2271.9	Standard non polar	33892256
Glutaminylserine,3TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C	2490.4	Semi standard non polar	33892256
Glutaminylserine,3TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C	2366.7	Standard non polar	33892256
Glutaminylserine,3TMS,isomer #11	C[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2307.5	Semi standard non polar	33892256
Glutaminylserine,3TMS,isomer #11	C[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2307.2	Standard non polar	33892256
Glutaminylserine,3TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C	2468.8	Semi standard non polar	33892256
Glutaminylserine,3TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C	2337.5	Standard non polar	33892256
Glutaminylserine,3TMS,isomer #13	C[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2293.3	Semi standard non polar	33892256
Glutaminylserine,3TMS,isomer #13	C[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2357.3	Standard non polar	33892256
Glutaminylserine,3TMS,isomer #14	C[Si](C)(C)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CO)C(=O)O	2512.9	Semi standard non polar	33892256
Glutaminylserine,3TMS,isomer #14	C[Si](C)(C)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CO)C(=O)O	2389.7	Standard non polar	33892256
Glutaminylserine,3TMS,isomer #15	C[Si](C)(C)NC(=O)CC[C@@H](C(=O)N[C@@H](CO)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2546.1	Semi standard non polar	33892256
Glutaminylserine,3TMS,isomer #15	C[Si](C)(C)NC(=O)CC[C@@H](C(=O)N[C@@H](CO)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2431.8	Standard non polar	33892256
Glutaminylserine,3TMS,isomer #16	C[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C	2350.5	Semi standard non polar	33892256
Glutaminylserine,3TMS,isomer #16	C[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C	2425.1	Standard non polar	33892256
Glutaminylserine,3TMS,isomer #17	C[Si](C)(C)N(C(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CO)C(=O)O	2413.5	Semi standard non polar	33892256
Glutaminylserine,3TMS,isomer #17	C[Si](C)(C)N(C(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CO)C(=O)O	2382.3	Standard non polar	33892256
Glutaminylserine,3TMS,isomer #18	C[Si](C)(C)N(C(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CO)C(=O)O	2389.0	Semi standard non polar	33892256
Glutaminylserine,3TMS,isomer #18	C[Si](C)(C)N(C(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CO)C(=O)O	2413.6	Standard non polar	33892256
Glutaminylserine,3TMS,isomer #2	C[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2340.1	Semi standard non polar	33892256
Glutaminylserine,3TMS,isomer #2	C[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2291.5	Standard non polar	33892256
Glutaminylserine,3TMS,isomer #3	C[Si](C)(C)OC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCC(N)=O)[Si](C)(C)C	2263.1	Semi standard non polar	33892256
Glutaminylserine,3TMS,isomer #3	C[Si](C)(C)OC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCC(N)=O)[Si](C)(C)C	2227.1	Standard non polar	33892256
Glutaminylserine,3TMS,isomer #4	C[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O	2409.0	Semi standard non polar	33892256
Glutaminylserine,3TMS,isomer #4	C[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O	2412.2	Standard non polar	33892256
Glutaminylserine,3TMS,isomer #5	C[Si](C)(C)OC[C@H](NC(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2463.8	Semi standard non polar	33892256
Glutaminylserine,3TMS,isomer #5	C[Si](C)(C)OC[C@H](NC(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2382.2	Standard non polar	33892256
Glutaminylserine,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2331.3	Semi standard non polar	33892256
Glutaminylserine,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2313.6	Standard non polar	33892256
Glutaminylserine,3TMS,isomer #7	C[Si](C)(C)OC[C@H](NC(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2451.7	Semi standard non polar	33892256
Glutaminylserine,3TMS,isomer #7	C[Si](C)(C)OC[C@H](NC(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2377.4	Standard non polar	33892256
Glutaminylserine,3TMS,isomer #8	C[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2324.9	Semi standard non polar	33892256
Glutaminylserine,3TMS,isomer #8	C[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2362.6	Standard non polar	33892256
Glutaminylserine,3TMS,isomer #9	C[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C	2423.8	Semi standard non polar	33892256
Glutaminylserine,3TMS,isomer #9	C[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C	2364.8	Standard non polar	33892256
Glutaminylserine,4TMS,isomer #1	C[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2410.1	Semi standard non polar	33892256
Glutaminylserine,4TMS,isomer #1	C[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2409.1	Standard non polar	33892256
Glutaminylserine,4TMS,isomer #10	C[Si](C)(C)OC[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	2428.9	Semi standard non polar	33892256
Glutaminylserine,4TMS,isomer #10	C[Si](C)(C)OC[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	2441.1	Standard non polar	33892256
Glutaminylserine,4TMS,isomer #11	C[Si](C)(C)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C	2492.9	Semi standard non polar	33892256
Glutaminylserine,4TMS,isomer #11	C[Si](C)(C)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C	2443.8	Standard non polar	33892256
Glutaminylserine,4TMS,isomer #12	C[Si](C)(C)NC(=O)CC[C@@H](C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2549.4	Semi standard non polar	33892256
Glutaminylserine,4TMS,isomer #12	C[Si](C)(C)NC(=O)CC[C@@H](C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2480.4	Standard non polar	33892256
Glutaminylserine,4TMS,isomer #13	C[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2339.6	Semi standard non polar	33892256
Glutaminylserine,4TMS,isomer #13	C[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2439.3	Standard non polar	33892256
Glutaminylserine,4TMS,isomer #14	C[Si](C)(C)OC(=O)[C@H](CO)N(C(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2450.0	Semi standard non polar	33892256
Glutaminylserine,4TMS,isomer #14	C[Si](C)(C)OC(=O)[C@H](CO)N(C(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2431.1	Standard non polar	33892256
Glutaminylserine,4TMS,isomer #15	C[Si](C)(C)OC(=O)[C@H](CO)N(C(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2390.6	Semi standard non polar	33892256
Glutaminylserine,4TMS,isomer #15	C[Si](C)(C)OC(=O)[C@H](CO)N(C(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2448.3	Standard non polar	33892256
Glutaminylserine,4TMS,isomer #16	C[Si](C)(C)N(C(=O)CC[C@@H](C(=O)N[C@@H](CO)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2648.8	Semi standard non polar	33892256
Glutaminylserine,4TMS,isomer #16	C[Si](C)(C)N(C(=O)CC[C@@H](C(=O)N[C@@H](CO)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2516.6	Standard non polar	33892256
Glutaminylserine,4TMS,isomer #17	C[Si](C)(C)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C	2438.2	Semi standard non polar	33892256
Glutaminylserine,4TMS,isomer #17	C[Si](C)(C)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C	2501.7	Standard non polar	33892256
Glutaminylserine,4TMS,isomer #18	C[Si](C)(C)NC(=O)CC[C@@H](C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2470.1	Semi standard non polar	33892256
Glutaminylserine,4TMS,isomer #18	C[Si](C)(C)NC(=O)CC[C@@H](C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2533.4	Standard non polar	33892256
Glutaminylserine,4TMS,isomer #2	C[Si](C)(C)OC[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	2454.1	Semi standard non polar	33892256
Glutaminylserine,4TMS,isomer #2	C[Si](C)(C)OC[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	2402.3	Standard non polar	33892256
Glutaminylserine,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2317.0	Semi standard non polar	33892256
Glutaminylserine,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2330.2	Standard non polar	33892256
Glutaminylserine,4TMS,isomer #4	C[Si](C)(C)OC[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	2428.5	Semi standard non polar	33892256
Glutaminylserine,4TMS,isomer #4	C[Si](C)(C)OC[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	2389.1	Standard non polar	33892256
Glutaminylserine,4TMS,isomer #5	C[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2309.3	Semi standard non polar	33892256
Glutaminylserine,4TMS,isomer #5	C[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2371.9	Standard non polar	33892256
Glutaminylserine,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O	2484.8	Semi standard non polar	33892256
Glutaminylserine,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O	2474.9	Standard non polar	33892256
Glutaminylserine,4TMS,isomer #7	C[Si](C)(C)NC(=O)CC[C@@H](C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2531.0	Semi standard non polar	33892256
Glutaminylserine,4TMS,isomer #7	C[Si](C)(C)NC(=O)CC[C@@H](C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2509.3	Standard non polar	33892256
Glutaminylserine,4TMS,isomer #8	C[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2377.3	Semi standard non polar	33892256
Glutaminylserine,4TMS,isomer #8	C[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2449.2	Standard non polar	33892256
Glutaminylserine,4TMS,isomer #9	C[Si](C)(C)OC[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	2478.2	Semi standard non polar	33892256
Glutaminylserine,4TMS,isomer #9	C[Si](C)(C)OC[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	2426.9	Standard non polar	33892256
Glutaminylserine,5TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2458.4	Semi standard non polar	33892256
Glutaminylserine,5TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2490.4	Standard non polar	33892256
Glutaminylserine,5TMS,isomer #10	C[Si](C)(C)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2448.9	Semi standard non polar	33892256
Glutaminylserine,5TMS,isomer #10	C[Si](C)(C)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2518.3	Standard non polar	33892256
Glutaminylserine,5TMS,isomer #11	C[Si](C)(C)NC(=O)CC[C@@H](C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2484.8	Semi standard non polar	33892256
Glutaminylserine,5TMS,isomer #11	C[Si](C)(C)NC(=O)CC[C@@H](C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2545.0	Standard non polar	33892256
Glutaminylserine,5TMS,isomer #12	C[Si](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)[C@@H](CO)C(=O)O	2623.2	Semi standard non polar	33892256
Glutaminylserine,5TMS,isomer #12	C[Si](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)[C@@H](CO)C(=O)O	2615.5	Standard non polar	33892256
Glutaminylserine,5TMS,isomer #2	C[Si](C)(C)NC(=O)CC[C@@H](C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2489.0	Semi standard non polar	33892256
Glutaminylserine,5TMS,isomer #2	C[Si](C)(C)NC(=O)CC[C@@H](C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2520.1	Standard non polar	33892256
Glutaminylserine,5TMS,isomer #3	C[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2334.5	Semi standard non polar	33892256
Glutaminylserine,5TMS,isomer #3	C[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2468.0	Standard non polar	33892256
Glutaminylserine,5TMS,isomer #4	C[Si](C)(C)OC[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	2505.6	Semi standard non polar	33892256
Glutaminylserine,5TMS,isomer #4	C[Si](C)(C)OC[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	2458.2	Standard non polar	33892256
Glutaminylserine,5TMS,isomer #5	C[Si](C)(C)OC[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	2421.2	Semi standard non polar	33892256
Glutaminylserine,5TMS,isomer #5	C[Si](C)(C)OC[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	2470.1	Standard non polar	33892256
Glutaminylserine,5TMS,isomer #6	C[Si](C)(C)OC[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	2649.7	Semi standard non polar	33892256
Glutaminylserine,5TMS,isomer #6	C[Si](C)(C)OC[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	2585.4	Standard non polar	33892256
Glutaminylserine,5TMS,isomer #7	C[Si](C)(C)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2476.0	Semi standard non polar	33892256
Glutaminylserine,5TMS,isomer #7	C[Si](C)(C)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2527.8	Standard non polar	33892256
Glutaminylserine,5TMS,isomer #8	C[Si](C)(C)NC(=O)CC[C@@H](C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2526.5	Semi standard non polar	33892256
Glutaminylserine,5TMS,isomer #8	C[Si](C)(C)NC(=O)CC[C@@H](C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2551.0	Standard non polar	33892256
Glutaminylserine,5TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2666.4	Semi standard non polar	33892256
Glutaminylserine,5TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2566.2	Standard non polar	33892256
Glutaminylserine,6TMS,isomer #1	C[Si](C)(C)OC[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	2626.7	Semi standard non polar	33892256
Glutaminylserine,6TMS,isomer #1	C[Si](C)(C)OC[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	2606.0	Standard non polar	33892256
Glutaminylserine,6TMS,isomer #2	C[Si](C)(C)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2465.1	Semi standard non polar	33892256
Glutaminylserine,6TMS,isomer #2	C[Si](C)(C)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2552.7	Standard non polar	33892256
Glutaminylserine,6TMS,isomer #3	C[Si](C)(C)NC(=O)CC[C@@H](C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2514.4	Semi standard non polar	33892256
Glutaminylserine,6TMS,isomer #3	C[Si](C)(C)NC(=O)CC[C@@H](C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2571.0	Standard non polar	33892256
Glutaminylserine,6TMS,isomer #4	C[Si](C)(C)OC[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	2672.6	Semi standard non polar	33892256
Glutaminylserine,6TMS,isomer #4	C[Si](C)(C)OC[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	2643.7	Standard non polar	33892256
Glutaminylserine,6TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CO)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	2657.8	Semi standard non polar	33892256
Glutaminylserine,6TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CO)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	2636.3	Standard non polar	33892256
Glutaminylserine,7TMS,isomer #1	C[Si](C)(C)OC[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	2700.3	Semi standard non polar	33892256
Glutaminylserine,7TMS,isomer #1	C[Si](C)(C)OC[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	2666.0	Standard non polar	33892256
Glutaminylserine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)O	2524.5	Semi standard non polar	33892256
Glutaminylserine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(N)=O	2528.3	Semi standard non polar	33892256
Glutaminylserine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)O	2580.8	Semi standard non polar	33892256
Glutaminylserine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N[C@@H](CO)C(=O)O	2645.7	Semi standard non polar	33892256
Glutaminylserine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CCC(N)=O)[C@@H](CO)C(=O)O	2530.5	Semi standard non polar	33892256
Glutaminylserine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	2752.5	Semi standard non polar	33892256
Glutaminylserine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C(C)(C)C	2805.1	Semi standard non polar	33892256
Glutaminylserine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)CC[C@H](N)C(=O)N[C@@H](CO)C(=O)O)[Si](C)(C)C(C)(C)C	2953.2	Semi standard non polar	33892256
Glutaminylserine,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C(C)(C)C	2818.2	Semi standard non polar	33892256
Glutaminylserine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O	2801.3	Semi standard non polar	33892256
Glutaminylserine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O	2831.5	Semi standard non polar	33892256
Glutaminylserine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(N)=O)[Si](C)(C)C(C)(C)C	2772.3	Semi standard non polar	33892256
Glutaminylserine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C	2804.7	Semi standard non polar	33892256
Glutaminylserine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C	2851.4	Semi standard non polar	33892256
Glutaminylserine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CO)N(C(=O)[C@@H](N)CCC(N)=O)[Si](C)(C)C(C)(C)C	2759.3	Semi standard non polar	33892256
Glutaminylserine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CO)C(=O)O	2912.6	Semi standard non polar	33892256
Glutaminylserine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N([C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)O)[Si](C)(C)C(C)(C)C	2919.0	Semi standard non polar	33892256
Glutaminylserine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3001.3	Semi standard non polar	33892256
Glutaminylserine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2869.7	Standard non polar	33892256
Glutaminylserine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3158.5	Semi standard non polar	33892256
Glutaminylserine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2913.8	Standard non polar	33892256
Glutaminylserine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3023.6	Semi standard non polar	33892256
Glutaminylserine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2856.1	Standard non polar	33892256
Glutaminylserine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3145.1	Semi standard non polar	33892256
Glutaminylserine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2899.4	Standard non polar	33892256
Glutaminylserine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3013.2	Semi standard non polar	33892256
Glutaminylserine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2882.5	Standard non polar	33892256
Glutaminylserine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CO)C(=O)O	3189.9	Semi standard non polar	33892256
Glutaminylserine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CO)C(=O)O	2924.6	Standard non polar	33892256
Glutaminylserine,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC(=O)CC[C@@H](C(=O)N[C@@H](CO)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3222.3	Semi standard non polar	33892256
Glutaminylserine,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC(=O)CC[C@@H](C(=O)N[C@@H](CO)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2928.4	Standard non polar	33892256
Glutaminylserine,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C(C)(C)C	3070.2	Semi standard non polar	33892256
Glutaminylserine,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C(C)(C)C	2886.5	Standard non polar	33892256
Glutaminylserine,3TBDMS,isomer #17	CC(C)(C)[Si](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)[C@@H](CO)C(=O)O	3127.1	Semi standard non polar	33892256
Glutaminylserine,3TBDMS,isomer #17	CC(C)(C)[Si](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)[C@@H](CO)C(=O)O	2908.4	Standard non polar	33892256
Glutaminylserine,3TBDMS,isomer #18	CC(C)(C)[Si](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)[C@@H](CO)C(=O)O	3091.6	Semi standard non polar	33892256
Glutaminylserine,3TBDMS,isomer #18	CC(C)(C)[Si](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)[C@@H](CO)C(=O)O	2922.1	Standard non polar	33892256
Glutaminylserine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3026.9	Semi standard non polar	33892256
Glutaminylserine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2856.0	Standard non polar	33892256
Glutaminylserine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[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	2964.8	Semi standard non polar	33892256
Glutaminylserine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[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	2821.7	Standard non polar	33892256
Glutaminylserine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O	3068.8	Semi standard non polar	33892256
Glutaminylserine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O	2917.5	Standard non polar	33892256
Glutaminylserine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[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	3136.0	Semi standard non polar	33892256
Glutaminylserine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[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	2931.4	Standard non polar	33892256
Glutaminylserine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3042.0	Semi standard non polar	33892256
Glutaminylserine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2860.3	Standard non polar	33892256
Glutaminylserine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[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	3130.6	Semi standard non polar	33892256
Glutaminylserine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[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	2926.5	Standard non polar	33892256
Glutaminylserine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3028.8	Semi standard non polar	33892256
Glutaminylserine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2875.9	Standard non polar	33892256
Glutaminylserine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C	3080.1	Semi standard non polar	33892256
Glutaminylserine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C	2885.9	Standard non polar	33892256
Glutaminylserine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3268.1	Semi standard non polar	33892256
Glutaminylserine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3064.0	Standard non polar	33892256
Glutaminylserine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[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	3307.9	Semi standard non polar	33892256
Glutaminylserine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[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	3110.9	Standard non polar	33892256
Glutaminylserine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C	3370.1	Semi standard non polar	33892256
Glutaminylserine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C	3122.2	Standard non polar	33892256
Glutaminylserine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(=O)CC[C@@H](C(=O)N[C@@H](CO)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	3441.5	Semi standard non polar	33892256
Glutaminylserine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(=O)CC[C@@H](C(=O)N[C@@H](CO)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	3125.8	Standard non polar	33892256
Glutaminylserine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3251.2	Semi standard non polar	33892256
Glutaminylserine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3078.4	Standard non polar	33892256
Glutaminylserine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CO)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	3352.8	Semi standard non polar	33892256
Glutaminylserine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CO)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	3119.7	Standard non polar	33892256
Glutaminylserine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CO)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	3285.2	Semi standard non polar	33892256
Glutaminylserine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CO)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	3128.8	Standard non polar	33892256
Glutaminylserine,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(C(=O)CC[C@@H](C(=O)N[C@@H](CO)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3514.9	Semi standard non polar	33892256
Glutaminylserine,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(C(=O)CC[C@@H](C(=O)N[C@@H](CO)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3187.4	Standard non polar	33892256
Glutaminylserine,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C(C)(C)C	3346.8	Semi standard non polar	33892256
Glutaminylserine,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C(C)(C)C	3137.7	Standard non polar	33892256
Glutaminylserine,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC(=O)CC[C@@H](C(=O)N([C@@H](CO)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	3384.7	Semi standard non polar	33892256
Glutaminylserine,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC(=O)CC[C@@H](C(=O)N([C@@H](CO)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	3143.8	Standard non polar	33892256
Glutaminylserine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[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	3360.5	Semi standard non polar	33892256
Glutaminylserine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[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	3098.2	Standard non polar	33892256
Glutaminylserine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3221.1	Semi standard non polar	33892256
Glutaminylserine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3047.5	Standard non polar	33892256
Glutaminylserine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[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	3317.7	Semi standard non polar	33892256
Glutaminylserine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[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	3091.8	Standard non polar	33892256
Glutaminylserine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3205.9	Semi standard non polar	33892256
Glutaminylserine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3056.0	Standard non polar	33892256
Glutaminylserine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O	3373.3	Semi standard non polar	33892256
Glutaminylserine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O	3142.0	Standard non polar	33892256
Glutaminylserine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)CC[C@@H](C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3425.4	Semi standard non polar	33892256
Glutaminylserine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)CC[C@@H](C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3135.0	Standard non polar	33892256
Glutaminylserine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3262.0	Semi standard non polar	33892256
Glutaminylserine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3066.6	Standard non polar	33892256
Glutaminylserine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC[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	3364.4	Semi standard non polar	33892256
Glutaminylserine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC[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	3109.8	Standard non polar	33892256
Glutaminylserine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3548.5	Semi standard non polar	33892256
Glutaminylserine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3276.6	Standard non polar	33892256
Glutaminylserine,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3533.5	Semi standard non polar	33892256
Glutaminylserine,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3307.7	Standard non polar	33892256
Glutaminylserine,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(=O)CC[C@@H](C(=O)N([C@@H](CO)C(=O)O[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	3580.3	Semi standard non polar	33892256
Glutaminylserine,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(=O)CC[C@@H](C(=O)N([C@@H](CO)C(=O)O[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	3321.9	Standard non polar	33892256
Glutaminylserine,5TBDMS,isomer #12	CC(C)(C)[Si](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)[C@@H](CO)C(=O)O	3667.5	Semi standard non polar	33892256
Glutaminylserine,5TBDMS,isomer #12	CC(C)(C)[Si](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)[C@@H](CO)C(=O)O	3380.5	Standard non polar	33892256
Glutaminylserine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CC[C@@H](C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)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	3622.9	Semi standard non polar	33892256
Glutaminylserine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CC[C@@H](C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)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	3283.2	Standard non polar	33892256
Glutaminylserine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3432.7	Semi standard non polar	33892256
Glutaminylserine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3227.6	Standard non polar	33892256
Glutaminylserine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[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	3580.2	Semi standard non polar	33892256
Glutaminylserine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[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	3281.4	Standard non polar	33892256
Glutaminylserine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[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	3492.7	Semi standard non polar	33892256
Glutaminylserine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[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	3282.7	Standard non polar	33892256
Glutaminylserine,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[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	3722.8	Semi standard non polar	33892256
Glutaminylserine,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[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	3355.5	Standard non polar	33892256
Glutaminylserine,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3557.7	Semi standard non polar	33892256
Glutaminylserine,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3292.3	Standard non polar	33892256
Glutaminylserine,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CC[C@@H](C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)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	3613.6	Semi standard non polar	33892256
Glutaminylserine,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CC[C@@H](C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)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	3304.9	Standard non polar	33892256
Glutaminylserine,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CO)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	3725.8	Semi standard non polar	33892256
Glutaminylserine,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CO)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	3352.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glutaminylserine 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 - Glutaminylserine 10V, Positive-QTOF	splash10-0159-1590000000-b4e95b806826da60c0bb	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylserine 20V, Positive-QTOF	splash10-0fsj-7920000000-96e8638eeb2771fa6c7e	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylserine 40V, Positive-QTOF	splash10-0a4i-9100000000-67277df8b4dcf9a84221	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylserine 10V, Negative-QTOF	splash10-001i-0490000000-276795e292d900dea4e7	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylserine 20V, Negative-QTOF	splash10-0h2u-4940000000-d15d265dbcd973c41922	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylserine 40V, Negative-QTOF	splash10-0006-9300000000-cbe9dc6d5c04ba360715	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylserine 10V, Positive-QTOF	splash10-001i-1590000000-abf3776030c306d3fd0b	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylserine 20V, Positive-QTOF	splash10-0zgr-9400000000-43baffe679a87a4d8625	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylserine 40V, Positive-QTOF	splash10-0a5i-9100000000-119c32c78be8618b3abe	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylserine 10V, Negative-QTOF	splash10-001i-0390000000-f59f8f36772a7cb4aa09	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylserine 20V, Negative-QTOF	splash10-0fml-5900000000-2d3b361e210a0ef174e3	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylserine 40V, Negative-QTOF	splash10-006x-9000000000-09aee786d8767930f19e	2021-10-11	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

FDB111852

KNApSAcK ID

Not Available

Chemspider ID

57562208

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54357903

PDB ID

Not Available

ChEBI ID

157840

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 Glutaminylserine (HMDB0028806)

MOL for HMDB0028806 (Glutaminylserine)

3D MOL for HMDB0028806 (Glutaminylserine)

3D SDF for HMDB0028806 (Glutaminylserine)

3D-SDF for HMDB0028806 (Glutaminylserine)

PDB for HMDB0028806 (Glutaminylserine)

3D PDB for HMDB0028806 (Glutaminylserine)

SMILES for HMDB0028806 (Glutaminylserine)

INCHI for HMDB0028806 (Glutaminylserine)

Structure for HMDB0028806 (Glutaminylserine)

3D Structure for HMDB0028806 (Glutaminylserine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra