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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:30 UTC

Update Date

2021-09-14 15:36:51 UTC

HMDB ID

HMDB0028794

Secondary Accession Numbers

HMDB28794

Metabolite Identification

Common Name

Glutaminylcysteine

Description

Glutaminylcysteine, also known as Q-C dipeptide or GLN-cys, 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. Glutaminylcysteine 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 glutaminylcysteine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Glutaminylcysteine.

Structure

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

HMDB0028794
     RDKit          3D
Glutaminylcysteine
 31 30  0  0  0  0  0  0  0  0999 V2000
   -4.5254    0.6461   -0.9402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6129   -0.1248   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6553   -1.3663   -0.3082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6854    0.5868    0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7781   -0.3141    1.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8848   -1.1603    0.6622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0724   -1.9732    1.5797 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0709   -0.3933   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4312    0.3732   -1.0256 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4680   -0.4653   -0.0548 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3085    0.3235   -0.9093 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2084    1.2602   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2989    2.4249    0.8864 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2090   -0.5173   -1.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1638   -1.7596   -1.6230 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    0.0400   -2.6244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5389    0.6911   -1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2319    1.2059   -0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3259    1.1232    1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1276    1.4022    0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1567    0.2952    2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3937   -0.9816    2.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3952   -1.8740   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6255   -2.3701    2.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5218   -2.6535    1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923   -1.0915    0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6472    0.9245   -1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9547    0.6915    0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041    1.8189   -0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0113    2.6320    2.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7821    0.6059   -3.4230 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  6
  7 24  1  0
  7 25  1  0
 10 26  1  0
 11 27  1  6
 12 28  1  0
 12 29  1  0
 13 30  1  0
 16 31  1  0
M  END

  Mrv1652304062013352D          

 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 S   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>
HMDB0028794

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H15N3O4S/c9-4(1-2-6(10)12)7(13)11-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H2,10,12)(H,11,13)(H,14,15)/t4-,5-/m0/s1

> <INCHI_KEY>
XIPZDANNDPMZGQ-WHFBIAKZSA-N

> <FORMULA>
C8H15N3O4S

> <MOLECULAR_WEIGHT>
249.29

> <EXACT_MASS>
249.078327149

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
23.98883548236788

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.89

> <JCHEM_LOGP>
-4.4914216870897565

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.055694990660584

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.523031033123993

> <JCHEM_PKA_STRONGEST_BASIC>
8.219142538870978

> <JCHEM_POLAR_SURFACE_AREA>
135.51000000000002

> <JCHEM_REFRACTIVITY>
58.1336

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028794
     RDKit          3D
Glutaminylcysteine
 31 30  0  0  0  0  0  0  0  0999 V2000
   -4.5254    0.6461   -0.9402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6129   -0.1248   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6553   -1.3663   -0.3082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6854    0.5868    0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7781   -0.3141    1.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8848   -1.1603    0.6622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0724   -1.9732    1.5797 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0709   -0.3933   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4312    0.3732   -1.0256 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4680   -0.4653   -0.0548 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3085    0.3235   -0.9093 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2084    1.2602   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2989    2.4249    0.8864 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2090   -0.5173   -1.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1638   -1.7596   -1.6230 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    0.0400   -2.6244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5389    0.6911   -1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2319    1.2059   -0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3259    1.1232    1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1276    1.4022    0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1567    0.2952    2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3937   -0.9816    2.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3952   -1.8740   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6255   -2.3701    2.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5218   -2.6535    1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923   -1.0915    0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6472    0.9245   -1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9547    0.6915    0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041    1.8189   -0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0113    2.6320    2.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7821    0.6059   -3.4230 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  6
  7 24  1  0
  7 25  1  0
 10 26  1  0
 11 27  1  6
 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    NULL                                                        
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  S   UNK     0    4671.8634669.506   0.000  0.00  0.00           S+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    HMDB0028794
HETATM    1  N1  UNL     1      -4.525   0.646  -0.940  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.613  -0.125  -0.168  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.655  -1.366  -0.308  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.685   0.587   0.740  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.778  -0.314   1.495  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.885  -1.160   0.662  1.00  0.00           C  
HETATM    7  N2  UNL     1      -0.072  -1.973   1.580  1.00  0.00           N  
HETATM    8  C5  UNL     1       0.071  -0.393  -0.166  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.431   0.373  -1.026  1.00  0.00           O  
HETATM   10  N3  UNL     1       1.468  -0.465  -0.055  1.00  0.00           N  
HETATM   11  C6  UNL     1       2.309   0.323  -0.909  1.00  0.00           C  
HETATM   12  C7  UNL     1       3.208   1.260  -0.126  1.00  0.00           C  
HETATM   13  S1  UNL     1       2.299   2.425   0.886  1.00  0.00           S  
HETATM   14  C8  UNL     1       3.209  -0.517  -1.734  1.00  0.00           C  
HETATM   15  O3  UNL     1       3.164  -1.760  -1.623  1.00  0.00           O  
HETATM   16  O4  UNL     1       4.100   0.040  -2.624  1.00  0.00           O  
HETATM   17  H1  UNL     1      -4.539   0.691  -1.969  1.00  0.00           H  
HETATM   18  H2  UNL     1      -5.232   1.206  -0.412  1.00  0.00           H  
HETATM   19  H3  UNL     1      -3.326   1.123   1.484  1.00  0.00           H  
HETATM   20  H4  UNL     1      -2.128   1.402   0.210  1.00  0.00           H  
HETATM   21  H5  UNL     1      -1.157   0.295   2.169  1.00  0.00           H  
HETATM   22  H6  UNL     1      -2.394  -0.982   2.128  1.00  0.00           H  
HETATM   23  H7  UNL     1      -1.395  -1.874  -0.001  1.00  0.00           H  
HETATM   24  H8  UNL     1      -0.625  -2.370   2.347  1.00  0.00           H  
HETATM   25  H9  UNL     1       0.522  -2.654   1.069  1.00  0.00           H  
HETATM   26  H10 UNL     1       1.892  -1.091   0.648  1.00  0.00           H  
HETATM   27  H11 UNL     1       1.647   0.924  -1.589  1.00  0.00           H  
HETATM   28  H12 UNL     1       3.955   0.691   0.463  1.00  0.00           H  
HETATM   29  H13 UNL     1       3.804   1.819  -0.905  1.00  0.00           H  
HETATM   30  H14 UNL     1       3.011   2.632   2.097  1.00  0.00           H  
HETATM   31  H15 UNL     1       3.782   0.606  -3.423  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

HMDB0028794
     RDKit          3D
Glutaminylcysteine
 31 30  0  0  0  0  0  0  0  0999 V2000
   -4.5254    0.6461   -0.9402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6129   -0.1248   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6553   -1.3663   -0.3082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6854    0.5868    0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7781   -0.3141    1.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8848   -1.1603    0.6622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0724   -1.9732    1.5797 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0709   -0.3933   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4312    0.3732   -1.0256 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4680   -0.4653   -0.0548 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3085    0.3235   -0.9093 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2084    1.2602   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2989    2.4249    0.8864 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2090   -0.5173   -1.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1638   -1.7596   -1.6230 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    0.0400   -2.6244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5389    0.6911   -1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2319    1.2059   -0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3259    1.1232    1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1276    1.4022    0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1567    0.2952    2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3937   -0.9816    2.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3952   -1.8740   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6255   -2.3701    2.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5218   -2.6535    1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923   -1.0915    0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6472    0.9245   -1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9547    0.6915    0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041    1.8189   -0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0113    2.6320    2.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7821    0.6059   -3.4230 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  6
  7 24  1  0
  7 25  1  0
 10 26  1  0
 11 27  1  6
 12 28  1  0
 12 29  1  0
 13 30  1  0
 16 31  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
GLN-Cys	HMDB
L-Glutaminyl-L-cysteine	HMDB
Glutaminyl-cysteine	HMDB
Glutamine cysteine dipeptide	HMDB
Glutamine-cysteine dipeptide	HMDB
Q-C Dipeptide	HMDB
QC Dipeptide	HMDB
L-GLN-L-Cys	HMDB
(2R)-2-{[(2S)-2-amino-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-3-sulfanylpropanoate	HMDB
(2R)-2-{[(2S)-2-amino-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-3-sulphanylpropanoate	HMDB
(2R)-2-{[(2S)-2-amino-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-3-sulphanylpropanoic acid	HMDB
Glutaminylcysteine	HMDB

Chemical Formula

C₈H₁₅N₃O₄S

Average Molecular Weight

249.29

Monoisotopic Molecular Weight

249.078327149

IUPAC Name

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

Traditional Name

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

CAS Registry Number

629653-16-3

SMILES

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

InChI Identifier

InChI=1S/C8H15N3O4S/c9-4(1-2-6(10)12)7(13)11-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H2,10,12)(H,11,13)(H,14,15)/t4-,5-/m0/s1

InChI Key

XIPZDANNDPMZGQ-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-l-alpha-amino acid
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Cysteine or derivatives
Alpha-amino acid or derivatives
Fatty amide
Fatty acyl
N-acyl-amine
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Primary carboxylic acid amide
Alkylthiol
Carboxylic acid
Monocarboxylic acid or derivatives
Primary amine
Organic nitrogen compound
Primary aliphatic amine
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Amine
Organic oxygen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0028794)

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	-4.49	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.71 g/L	ALOGPS
logP	-2.9	ALOGPS
logP	-4.5	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.52	ChemAxon
pKa (Strongest Basic)	8.22	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	135.51 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	58.13 m³·mol⁻¹	ChemAxon
Polarizability	23.99 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]+	158.862	30932474
DeepCCS	[M-H]-	156.466	30932474
DeepCCS	[M-2H]-	189.367	30932474
DeepCCS	[M+Na]+	164.889	30932474
AllCCS	[M+H]+	153.3	32859911
AllCCS	[M+H-H2O]+	150.1	32859911
AllCCS	[M+NH4]+	156.3	32859911
AllCCS	[M+Na]+	157.1	32859911
AllCCS	[M-H]-	151.9	32859911
AllCCS	[M+Na-2H]-	152.7	32859911
AllCCS	[M+HCOO]-	153.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glutaminylcysteine	N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(O)=O	3210.5	Standard polar	33892256
Glutaminylcysteine	N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(O)=O	2186.1	Standard non polar	33892256
Glutaminylcysteine	N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(O)=O	2768.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glutaminylcysteine,1TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@@H](N)CCC(N)=O	2398.0	Semi standard non polar	33892256
Glutaminylcysteine,1TMS,isomer #2	C[Si](C)(C)SC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)O	2483.9	Semi standard non polar	33892256
Glutaminylcysteine,1TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)O	2438.0	Semi standard non polar	33892256
Glutaminylcysteine,1TMS,isomer #4	C[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N[C@@H](CS)C(=O)O	2486.9	Semi standard non polar	33892256
Glutaminylcysteine,1TMS,isomer #5	C[Si](C)(C)N(C(=O)[C@@H](N)CCC(N)=O)[C@@H](CS)C(=O)O	2361.6	Semi standard non polar	33892256
Glutaminylcysteine,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)NC(=O)[C@@H](N)CCC(N)=O	2492.3	Semi standard non polar	33892256
Glutaminylcysteine,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)NC(=O)[C@@H](N)CCC(N)=O	2339.8	Standard non polar	33892256
Glutaminylcysteine,2TMS,isomer #10	C[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C	2420.7	Semi standard non polar	33892256
Glutaminylcysteine,2TMS,isomer #10	C[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C	2298.1	Standard non polar	33892256
Glutaminylcysteine,2TMS,isomer #11	C[Si](C)(C)N(C(=O)CC[C@H](N)C(=O)N[C@@H](CS)C(=O)O)[Si](C)(C)C	2577.0	Semi standard non polar	33892256
Glutaminylcysteine,2TMS,isomer #11	C[Si](C)(C)N(C(=O)CC[C@H](N)C(=O)N[C@@H](CS)C(=O)O)[Si](C)(C)C	2352.0	Standard non polar	33892256
Glutaminylcysteine,2TMS,isomer #12	C[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C	2422.7	Semi standard non polar	33892256
Glutaminylcysteine,2TMS,isomer #12	C[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C	2350.6	Standard non polar	33892256
Glutaminylcysteine,2TMS,isomer #2	C[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C	2445.3	Semi standard non polar	33892256
Glutaminylcysteine,2TMS,isomer #2	C[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C	2287.4	Standard non polar	33892256
Glutaminylcysteine,2TMS,isomer #3	C[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C	2499.7	Semi standard non polar	33892256
Glutaminylcysteine,2TMS,isomer #3	C[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C	2309.8	Standard non polar	33892256
Glutaminylcysteine,2TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CS)N(C(=O)[C@@H](N)CCC(N)=O)[Si](C)(C)C	2350.3	Semi standard non polar	33892256
Glutaminylcysteine,2TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CS)N(C(=O)[C@@H](N)CCC(N)=O)[Si](C)(C)C	2250.3	Standard non polar	33892256
Glutaminylcysteine,2TMS,isomer #5	C[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O	2527.7	Semi standard non polar	33892256
Glutaminylcysteine,2TMS,isomer #5	C[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O	2445.5	Standard non polar	33892256
Glutaminylcysteine,2TMS,isomer #6	C[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O	2551.0	Semi standard non polar	33892256
Glutaminylcysteine,2TMS,isomer #6	C[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O	2479.0	Standard non polar	33892256
Glutaminylcysteine,2TMS,isomer #7	C[Si](C)(C)SC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(N)=O)[Si](C)(C)C	2474.3	Semi standard non polar	33892256
Glutaminylcysteine,2TMS,isomer #7	C[Si](C)(C)SC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(N)=O)[Si](C)(C)C	2415.1	Standard non polar	33892256
Glutaminylcysteine,2TMS,isomer #8	C[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CS)C(=O)O	2533.0	Semi standard non polar	33892256
Glutaminylcysteine,2TMS,isomer #8	C[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CS)C(=O)O	2338.5	Standard non polar	33892256
Glutaminylcysteine,2TMS,isomer #9	C[Si](C)(C)N([C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)O)[Si](C)(C)C	2564.4	Semi standard non polar	33892256
Glutaminylcysteine,2TMS,isomer #9	C[Si](C)(C)N([C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)O)[Si](C)(C)C	2350.2	Standard non polar	33892256
Glutaminylcysteine,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2548.3	Semi standard non polar	33892256
Glutaminylcysteine,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2441.3	Standard non polar	33892256
Glutaminylcysteine,3TMS,isomer #10	C[Si](C)(C)SC[C@H](NC(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2669.8	Semi standard non polar	33892256
Glutaminylcysteine,3TMS,isomer #10	C[Si](C)(C)SC[C@H](NC(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2572.1	Standard non polar	33892256
Glutaminylcysteine,3TMS,isomer #11	C[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2501.4	Semi standard non polar	33892256
Glutaminylcysteine,3TMS,isomer #11	C[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2507.5	Standard non polar	33892256
Glutaminylcysteine,3TMS,isomer #12	C[Si](C)(C)SC[C@H](NC(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2661.0	Semi standard non polar	33892256
Glutaminylcysteine,3TMS,isomer #12	C[Si](C)(C)SC[C@H](NC(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2572.0	Standard non polar	33892256
Glutaminylcysteine,3TMS,isomer #13	C[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2503.0	Semi standard non polar	33892256
Glutaminylcysteine,3TMS,isomer #13	C[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2568.5	Standard non polar	33892256
Glutaminylcysteine,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](CS)C(=O)O	2608.2	Semi standard non polar	33892256
Glutaminylcysteine,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](CS)C(=O)O	2456.5	Standard non polar	33892256
Glutaminylcysteine,3TMS,isomer #15	C[Si](C)(C)NC(=O)CC[C@@H](C(=O)N[C@@H](CS)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2651.1	Semi standard non polar	33892256
Glutaminylcysteine,3TMS,isomer #15	C[Si](C)(C)NC(=O)CC[C@@H](C(=O)N[C@@H](CS)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2481.2	Standard non polar	33892256
Glutaminylcysteine,3TMS,isomer #16	C[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C	2464.9	Semi standard non polar	33892256
Glutaminylcysteine,3TMS,isomer #16	C[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C	2461.0	Standard non polar	33892256
Glutaminylcysteine,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](CS)C(=O)O	2529.6	Semi standard non polar	33892256
Glutaminylcysteine,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](CS)C(=O)O	2445.1	Standard non polar	33892256
Glutaminylcysteine,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](CS)C(=O)O	2510.6	Semi standard non polar	33892256
Glutaminylcysteine,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](CS)C(=O)O	2471.8	Standard non polar	33892256
Glutaminylcysteine,3TMS,isomer #2	C[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2562.4	Semi standard non polar	33892256
Glutaminylcysteine,3TMS,isomer #2	C[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2467.7	Standard non polar	33892256
Glutaminylcysteine,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)N(C(=O)[C@@H](N)CCC(N)=O)[Si](C)(C)C	2452.5	Semi standard non polar	33892256
Glutaminylcysteine,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)N(C(=O)[C@@H](N)CCC(N)=O)[Si](C)(C)C	2431.1	Standard non polar	33892256
Glutaminylcysteine,3TMS,isomer #4	C[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C	2517.1	Semi standard non polar	33892256
Glutaminylcysteine,3TMS,isomer #4	C[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C	2425.7	Standard non polar	33892256
Glutaminylcysteine,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C	2577.9	Semi standard non polar	33892256
Glutaminylcysteine,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C	2429.4	Standard non polar	33892256
Glutaminylcysteine,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2393.5	Semi standard non polar	33892256
Glutaminylcysteine,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2386.8	Standard non polar	33892256
Glutaminylcysteine,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C	2570.9	Semi standard non polar	33892256
Glutaminylcysteine,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C	2424.8	Standard non polar	33892256
Glutaminylcysteine,3TMS,isomer #8	C[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2392.9	Semi standard non polar	33892256
Glutaminylcysteine,3TMS,isomer #8	C[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2425.6	Standard non polar	33892256
Glutaminylcysteine,3TMS,isomer #9	C[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O	2607.6	Semi standard non polar	33892256
Glutaminylcysteine,3TMS,isomer #9	C[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O	2575.9	Standard non polar	33892256
Glutaminylcysteine,4TMS,isomer #1	C[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2606.9	Semi standard non polar	33892256
Glutaminylcysteine,4TMS,isomer #1	C[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2566.0	Standard non polar	33892256
Glutaminylcysteine,4TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H](CS)N(C(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2497.7	Semi standard non polar	33892256
Glutaminylcysteine,4TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H](CS)N(C(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2560.1	Standard non polar	33892256
Glutaminylcysteine,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](CS[Si](C)(C)C)C(=O)O	2661.5	Semi standard non polar	33892256
Glutaminylcysteine,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](CS[Si](C)(C)C)C(=O)O	2647.7	Standard non polar	33892256
Glutaminylcysteine,4TMS,isomer #12	C[Si](C)(C)NC(=O)CC[C@@H](C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2712.1	Semi standard non polar	33892256
Glutaminylcysteine,4TMS,isomer #12	C[Si](C)(C)NC(=O)CC[C@@H](C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2681.3	Standard non polar	33892256
Glutaminylcysteine,4TMS,isomer #13	C[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2558.5	Semi standard non polar	33892256
Glutaminylcysteine,4TMS,isomer #13	C[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2637.8	Standard non polar	33892256
Glutaminylcysteine,4TMS,isomer #14	C[Si](C)(C)SC[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	2655.5	Semi standard non polar	33892256
Glutaminylcysteine,4TMS,isomer #14	C[Si](C)(C)SC[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	2628.4	Standard non polar	33892256
Glutaminylcysteine,4TMS,isomer #15	C[Si](C)(C)SC[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	2611.7	Semi standard non polar	33892256
Glutaminylcysteine,4TMS,isomer #15	C[Si](C)(C)SC[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	2657.2	Standard non polar	33892256
Glutaminylcysteine,4TMS,isomer #16	C[Si](C)(C)N(C(=O)CC[C@@H](C(=O)N[C@@H](CS)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2742.0	Semi standard non polar	33892256
Glutaminylcysteine,4TMS,isomer #16	C[Si](C)(C)N(C(=O)CC[C@@H](C(=O)N[C@@H](CS)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2603.5	Standard non polar	33892256
Glutaminylcysteine,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](CS)C(=O)O)[Si](C)(C)C	2549.8	Semi standard non polar	33892256
Glutaminylcysteine,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](CS)C(=O)O)[Si](C)(C)C	2583.7	Standard non polar	33892256
Glutaminylcysteine,4TMS,isomer #18	C[Si](C)(C)NC(=O)CC[C@@H](C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2599.3	Semi standard non polar	33892256
Glutaminylcysteine,4TMS,isomer #18	C[Si](C)(C)NC(=O)CC[C@@H](C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2598.3	Standard non polar	33892256
Glutaminylcysteine,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)NC(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C	2649.0	Semi standard non polar	33892256
Glutaminylcysteine,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)NC(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C	2575.8	Standard non polar	33892256
Glutaminylcysteine,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2482.0	Semi standard non polar	33892256
Glutaminylcysteine,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2522.4	Standard non polar	33892256
Glutaminylcysteine,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)NC(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C	2633.2	Semi standard non polar	33892256
Glutaminylcysteine,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)NC(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C	2567.4	Standard non polar	33892256
Glutaminylcysteine,4TMS,isomer #5	C[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2480.1	Semi standard non polar	33892256
Glutaminylcysteine,4TMS,isomer #5	C[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2573.1	Standard non polar	33892256
Glutaminylcysteine,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](CS)C(=O)O[Si](C)(C)C	2563.0	Semi standard non polar	33892256
Glutaminylcysteine,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](CS)C(=O)O[Si](C)(C)C	2537.0	Standard non polar	33892256
Glutaminylcysteine,4TMS,isomer #7	C[Si](C)(C)NC(=O)CC[C@@H](C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2614.9	Semi standard non polar	33892256
Glutaminylcysteine,4TMS,isomer #7	C[Si](C)(C)NC(=O)CC[C@@H](C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2558.7	Standard non polar	33892256
Glutaminylcysteine,4TMS,isomer #8	C[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2418.2	Semi standard non polar	33892256
Glutaminylcysteine,4TMS,isomer #8	C[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2544.2	Standard non polar	33892256
Glutaminylcysteine,4TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CS)N(C(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2570.4	Semi standard non polar	33892256
Glutaminylcysteine,4TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CS)N(C(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2537.9	Standard non polar	33892256
Glutaminylcysteine,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](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2642.8	Semi standard non polar	33892256
Glutaminylcysteine,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](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2652.2	Standard non polar	33892256
Glutaminylcysteine,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](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2645.4	Semi standard non polar	33892256
Glutaminylcysteine,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](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2720.9	Standard non polar	33892256
Glutaminylcysteine,5TMS,isomer #11	C[Si](C)(C)NC(=O)CC[C@@H](C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2697.1	Semi standard non polar	33892256
Glutaminylcysteine,5TMS,isomer #11	C[Si](C)(C)NC(=O)CC[C@@H](C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2745.3	Standard non polar	33892256
Glutaminylcysteine,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](CS)C(=O)O	2739.0	Semi standard non polar	33892256
Glutaminylcysteine,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](CS)C(=O)O	2731.6	Standard non polar	33892256
Glutaminylcysteine,5TMS,isomer #2	C[Si](C)(C)NC(=O)CC[C@@H](C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2669.7	Semi standard non polar	33892256
Glutaminylcysteine,5TMS,isomer #2	C[Si](C)(C)NC(=O)CC[C@@H](C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2686.0	Standard non polar	33892256
Glutaminylcysteine,5TMS,isomer #3	C[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2510.6	Semi standard non polar	33892256
Glutaminylcysteine,5TMS,isomer #3	C[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2648.7	Standard non polar	33892256
Glutaminylcysteine,5TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CS[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	2681.9	Semi standard non polar	33892256
Glutaminylcysteine,5TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CS[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	2656.4	Standard non polar	33892256
Glutaminylcysteine,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CS[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	2596.4	Semi standard non polar	33892256
Glutaminylcysteine,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CS[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	2673.6	Standard non polar	33892256
Glutaminylcysteine,5TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2721.6	Semi standard non polar	33892256
Glutaminylcysteine,5TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2674.8	Standard non polar	33892256
Glutaminylcysteine,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](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2527.6	Semi standard non polar	33892256
Glutaminylcysteine,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](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2656.9	Standard non polar	33892256
Glutaminylcysteine,5TMS,isomer #8	C[Si](C)(C)NC(=O)CC[C@@H](C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2586.5	Semi standard non polar	33892256
Glutaminylcysteine,5TMS,isomer #8	C[Si](C)(C)NC(=O)CC[C@@H](C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2674.2	Standard non polar	33892256
Glutaminylcysteine,5TMS,isomer #9	C[Si](C)(C)SC[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	2810.9	Semi standard non polar	33892256
Glutaminylcysteine,5TMS,isomer #9	C[Si](C)(C)SC[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	2767.3	Standard non polar	33892256
Glutaminylcysteine,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)NC(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2809.8	Semi standard non polar	33892256
Glutaminylcysteine,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)NC(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2772.9	Standard non polar	33892256
Glutaminylcysteine,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](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2639.9	Semi standard non polar	33892256
Glutaminylcysteine,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](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2732.5	Standard non polar	33892256
Glutaminylcysteine,6TMS,isomer #3	C[Si](C)(C)NC(=O)CC[C@@H](C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2684.4	Semi standard non polar	33892256
Glutaminylcysteine,6TMS,isomer #3	C[Si](C)(C)NC(=O)CC[C@@H](C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2755.0	Standard non polar	33892256
Glutaminylcysteine,6TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CS)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	2761.5	Semi standard non polar	33892256
Glutaminylcysteine,6TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CS)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	2797.2	Standard non polar	33892256
Glutaminylcysteine,6TMS,isomer #5	C[Si](C)(C)SC[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	2841.4	Semi standard non polar	33892256
Glutaminylcysteine,6TMS,isomer #5	C[Si](C)(C)SC[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	2834.2	Standard non polar	33892256
Glutaminylcysteine,7TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CS[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	2873.3	Semi standard non polar	33892256
Glutaminylcysteine,7TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CS[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	2848.3	Standard non polar	33892256
Glutaminylcysteine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@@H](N)CCC(N)=O	2648.1	Semi standard non polar	33892256
Glutaminylcysteine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)SC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)O	2751.7	Semi standard non polar	33892256
Glutaminylcysteine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)O	2701.8	Semi standard non polar	33892256
Glutaminylcysteine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N[C@@H](CS)C(=O)O	2765.5	Semi standard non polar	33892256
Glutaminylcysteine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CCC(N)=O)[C@@H](CS)C(=O)O	2631.6	Semi standard non polar	33892256
Glutaminylcysteine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C(C)(C)C)NC(=O)[C@@H](N)CCC(N)=O	2977.7	Semi standard non polar	33892256
Glutaminylcysteine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C(C)(C)C)NC(=O)[C@@H](N)CCC(N)=O	2788.2	Standard non polar	33892256
Glutaminylcysteine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	2917.8	Semi standard non polar	33892256
Glutaminylcysteine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	2722.2	Standard non polar	33892256
Glutaminylcysteine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)CC[C@H](N)C(=O)N[C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	3055.0	Semi standard non polar	33892256
Glutaminylcysteine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)CC[C@H](N)C(=O)N[C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	2746.4	Standard non polar	33892256
Glutaminylcysteine,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	2947.9	Semi standard non polar	33892256
Glutaminylcysteine,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	2738.8	Standard non polar	33892256
Glutaminylcysteine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C	2926.6	Semi standard non polar	33892256
Glutaminylcysteine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C	2718.5	Standard non polar	33892256
Glutaminylcysteine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C	2986.6	Semi standard non polar	33892256
Glutaminylcysteine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C	2707.2	Standard non polar	33892256
Glutaminylcysteine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)N(C(=O)[C@@H](N)CCC(N)=O)[Si](C)(C)C(C)(C)C	2867.5	Semi standard non polar	33892256
Glutaminylcysteine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)N(C(=O)[C@@H](N)CCC(N)=O)[Si](C)(C)C(C)(C)C	2691.7	Standard non polar	33892256
Glutaminylcysteine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O	3023.8	Semi standard non polar	33892256
Glutaminylcysteine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O	2900.9	Standard non polar	33892256
Glutaminylcysteine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O	3063.7	Semi standard non polar	33892256
Glutaminylcysteine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O	2874.1	Standard non polar	33892256
Glutaminylcysteine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)SC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(N)=O)[Si](C)(C)C(C)(C)C	2969.1	Semi standard non polar	33892256
Glutaminylcysteine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)SC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(N)=O)[Si](C)(C)C(C)(C)C	2834.9	Standard non polar	33892256
Glutaminylcysteine,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](CS)C(=O)O	3046.0	Semi standard non polar	33892256
Glutaminylcysteine,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](CS)C(=O)O	2731.7	Standard non polar	33892256
Glutaminylcysteine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N([C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	3036.9	Semi standard non polar	33892256
Glutaminylcysteine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N([C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	2751.0	Standard non polar	33892256
Glutaminylcysteine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3224.9	Semi standard non polar	33892256
Glutaminylcysteine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3069.6	Standard non polar	33892256
Glutaminylcysteine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)SC[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	3357.1	Semi standard non polar	33892256
Glutaminylcysteine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)SC[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	3148.7	Standard non polar	33892256
Glutaminylcysteine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3244.3	Semi standard non polar	33892256
Glutaminylcysteine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3085.2	Standard non polar	33892256
Glutaminylcysteine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)SC[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	3350.9	Semi standard non polar	33892256
Glutaminylcysteine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)SC[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	3134.7	Standard non polar	33892256
Glutaminylcysteine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3246.2	Semi standard non polar	33892256
Glutaminylcysteine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3101.9	Standard non polar	33892256
Glutaminylcysteine,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](CS)C(=O)O	3306.0	Semi standard non polar	33892256
Glutaminylcysteine,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](CS)C(=O)O	3024.7	Standard non polar	33892256
Glutaminylcysteine,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC(=O)CC[C@@H](C(=O)N[C@@H](CS)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3343.3	Semi standard non polar	33892256
Glutaminylcysteine,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC(=O)CC[C@@H](C(=O)N[C@@H](CS)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3015.0	Standard non polar	33892256
Glutaminylcysteine,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](CS)C(=O)O)[Si](C)(C)C(C)(C)C	3194.4	Semi standard non polar	33892256
Glutaminylcysteine,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](CS)C(=O)O)[Si](C)(C)C(C)(C)C	2992.3	Standard non polar	33892256
Glutaminylcysteine,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](CS)C(=O)O	3239.2	Semi standard non polar	33892256
Glutaminylcysteine,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](CS)C(=O)O	3023.0	Standard non polar	33892256
Glutaminylcysteine,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](CS)C(=O)O	3209.9	Semi standard non polar	33892256
Glutaminylcysteine,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](CS)C(=O)O	3032.0	Standard non polar	33892256
Glutaminylcysteine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3257.1	Semi standard non polar	33892256
Glutaminylcysteine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3052.4	Standard non polar	33892256
Glutaminylcysteine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CCC(N)=O)[Si](C)(C)C(C)(C)C	3188.8	Semi standard non polar	33892256
Glutaminylcysteine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CCC(N)=O)[Si](C)(C)C(C)(C)C	3041.6	Standard non polar	33892256
Glutaminylcysteine,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](CS)C(=O)O[Si](C)(C)C(C)(C)C	3202.0	Semi standard non polar	33892256
Glutaminylcysteine,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](CS)C(=O)O[Si](C)(C)C(C)(C)C	2980.7	Standard non polar	33892256
Glutaminylcysteine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3264.9	Semi standard non polar	33892256
Glutaminylcysteine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3002.9	Standard non polar	33892256
Glutaminylcysteine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3130.5	Semi standard non polar	33892256
Glutaminylcysteine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2975.5	Standard non polar	33892256
Glutaminylcysteine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3247.5	Semi standard non polar	33892256
Glutaminylcysteine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2997.5	Standard non polar	33892256
Glutaminylcysteine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3138.5	Semi standard non polar	33892256
Glutaminylcysteine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2989.7	Standard non polar	33892256
Glutaminylcysteine,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](CS[Si](C)(C)C(C)(C)C)C(=O)O	3315.9	Semi standard non polar	33892256
Glutaminylcysteine,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](CS[Si](C)(C)C(C)(C)C)C(=O)O	3119.6	Standard non polar	33892256
Glutaminylcysteine,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](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3496.0	Semi standard non polar	33892256
Glutaminylcysteine,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](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3255.2	Standard non polar	33892256
Glutaminylcysteine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)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	3402.6	Semi standard non polar	33892256
Glutaminylcysteine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)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	3273.7	Standard non polar	33892256
Glutaminylcysteine,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](CS[Si](C)(C)C(C)(C)C)C(=O)O	3593.0	Semi standard non polar	33892256
Glutaminylcysteine,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](CS[Si](C)(C)C(C)(C)C)C(=O)O	3344.2	Standard non polar	33892256
Glutaminylcysteine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(=O)CC[C@@H](C(=O)N[C@@H](CS[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	3632.4	Semi standard non polar	33892256
Glutaminylcysteine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(=O)CC[C@@H](C(=O)N[C@@H](CS[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	3343.4	Standard non polar	33892256
Glutaminylcysteine,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](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3467.3	Semi standard non polar	33892256
Glutaminylcysteine,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](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3284.7	Standard non polar	33892256
Glutaminylcysteine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)SC[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	3574.1	Semi standard non polar	33892256
Glutaminylcysteine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)SC[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	3327.9	Standard non polar	33892256
Glutaminylcysteine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)SC[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	3531.8	Semi standard non polar	33892256
Glutaminylcysteine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)SC[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	3328.2	Standard non polar	33892256
Glutaminylcysteine,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(C(=O)CC[C@@H](C(=O)N[C@@H](CS)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	3618.5	Semi standard non polar	33892256
Glutaminylcysteine,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(C(=O)CC[C@@H](C(=O)N[C@@H](CS)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	3299.4	Standard non polar	33892256
Glutaminylcysteine,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](CS)C(=O)O)[Si](C)(C)C(C)(C)C	3479.4	Semi standard non polar	33892256
Glutaminylcysteine,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](CS)C(=O)O)[Si](C)(C)C(C)(C)C	3275.1	Standard non polar	33892256
Glutaminylcysteine,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC(=O)CC[C@@H](C(=O)N([C@@H](CS)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	3516.1	Semi standard non polar	33892256
Glutaminylcysteine,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC(=O)CC[C@@H](C(=O)N([C@@H](CS)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	3282.6	Standard non polar	33892256
Glutaminylcysteine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C(C)(C)C)NC(=O)[C@H](CCC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3583.6	Semi standard non polar	33892256
Glutaminylcysteine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C(C)(C)C)NC(=O)[C@H](CCC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3294.5	Standard non polar	33892256
Glutaminylcysteine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3447.9	Semi standard non polar	33892256
Glutaminylcysteine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3256.3	Standard non polar	33892256
Glutaminylcysteine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C(C)(C)C)NC(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3539.8	Semi standard non polar	33892256
Glutaminylcysteine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C(C)(C)C)NC(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3287.1	Standard non polar	33892256
Glutaminylcysteine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3437.1	Semi standard non polar	33892256
Glutaminylcysteine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3271.9	Standard non polar	33892256
Glutaminylcysteine,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](CS)C(=O)O[Si](C)(C)C(C)(C)C	3470.1	Semi standard non polar	33892256
Glutaminylcysteine,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](CS)C(=O)O[Si](C)(C)C(C)(C)C	3247.1	Standard non polar	33892256
Glutaminylcysteine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)CC[C@@H](C(=O)N[C@@H](CS)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	3546.2	Semi standard non polar	33892256
Glutaminylcysteine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)CC[C@@H](C(=O)N[C@@H](CS)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	3245.3	Standard non polar	33892256
Glutaminylcysteine,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](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3362.7	Semi standard non polar	33892256
Glutaminylcysteine,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](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3233.4	Standard non polar	33892256
Glutaminylcysteine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)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	3462.9	Semi standard non polar	33892256
Glutaminylcysteine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)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	3264.1	Standard non polar	33892256
Glutaminylcysteine,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](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3764.1	Semi standard non polar	33892256
Glutaminylcysteine,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](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3464.3	Standard non polar	33892256
Glutaminylcysteine,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](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3765.0	Semi standard non polar	33892256
Glutaminylcysteine,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](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3501.1	Standard non polar	33892256
Glutaminylcysteine,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(=O)CC[C@@H](C(=O)N([C@@H](CS[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	3812.3	Semi standard non polar	33892256
Glutaminylcysteine,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(=O)CC[C@@H](C(=O)N([C@@H](CS[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	3514.1	Standard non polar	33892256
Glutaminylcysteine,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](CS)C(=O)O	3799.1	Semi standard non polar	33892256
Glutaminylcysteine,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](CS)C(=O)O	3551.7	Standard non polar	33892256
Glutaminylcysteine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CC[C@@H](C(=O)N[C@@H](CS[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	3833.9	Semi standard non polar	33892256
Glutaminylcysteine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CC[C@@H](C(=O)N[C@@H](CS[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	3470.3	Standard non polar	33892256
Glutaminylcysteine,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](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3657.3	Semi standard non polar	33892256
Glutaminylcysteine,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](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3430.8	Standard non polar	33892256
Glutaminylcysteine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS[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	3798.5	Semi standard non polar	33892256
Glutaminylcysteine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS[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	3484.1	Standard non polar	33892256
Glutaminylcysteine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS[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	3720.9	Semi standard non polar	33892256
Glutaminylcysteine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS[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	3489.5	Standard non polar	33892256
Glutaminylcysteine,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)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	3827.0	Semi standard non polar	33892256
Glutaminylcysteine,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)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	3510.5	Standard non polar	33892256
Glutaminylcysteine,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](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3643.7	Semi standard non polar	33892256
Glutaminylcysteine,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](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3488.7	Standard non polar	33892256
Glutaminylcysteine,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CC[C@@H](C(=O)N([C@@H](CS)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	3697.5	Semi standard non polar	33892256
Glutaminylcysteine,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CC[C@@H](C(=O)N([C@@H](CS)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	3499.9	Standard non polar	33892256
Glutaminylcysteine,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)SC[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	3914.1	Semi standard non polar	33892256
Glutaminylcysteine,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)SC[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	3556.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glutaminylcysteine 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 - Glutaminylcysteine 10V, Positive-QTOF	splash10-0f89-0390000000-81bf2fe4d77ebb8df45a	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylcysteine 20V, Positive-QTOF	splash10-001i-8950000000-470693e3b5951ae28a1e	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylcysteine 40V, Positive-QTOF	splash10-0a4i-9100000000-395ad31825409dcc4d6b	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylcysteine 10V, Negative-QTOF	splash10-000t-1190000000-292df88c2b84c719529c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylcysteine 20V, Negative-QTOF	splash10-008l-7970000000-51cd262ea341e0f11788	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylcysteine 40V, Negative-QTOF	splash10-0006-9300000000-6c929b289a8490f65919	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylcysteine 10V, Positive-QTOF	splash10-0udi-0190000000-5ead0443d98ff9aa321b	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylcysteine 20V, Positive-QTOF	splash10-0uei-9600000000-eacab7702f7df8954bfe	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylcysteine 40V, Positive-QTOF	splash10-0a5i-9100000000-73ab67701d0f5344d80f	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylcysteine 10V, Negative-QTOF	splash10-0002-0390000000-9058187d1a2118d68ea6	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylcysteine 20V, Negative-QTOF	splash10-002f-3900000000-9ba20699d5a9cd3b4a2f	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylcysteine 40V, Negative-QTOF	splash10-0006-9100000000-5b6bb559e3f6b402cfff	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111843

KNApSAcK ID

Not Available

Chemspider ID

26944399

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54471413

PDB ID

Not Available

ChEBI ID

157829

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

Pemberton LF, Rughetti A, Taylor-Papadimitriou J, Gendler SJ: The epithelial mucin MUC1 contains at least two discrete signals specifying membrane localization in cells. J Biol Chem. 1996 Jan 26;271(4):2332-40. [PubMed:8567697 ]

Showing metabocard for Glutaminylcysteine (HMDB0028794)

MOL for HMDB0028794 (Glutaminylcysteine)

3D MOL for HMDB0028794 (Glutaminylcysteine)

3D SDF for HMDB0028794 (Glutaminylcysteine)

3D-SDF for HMDB0028794 (Glutaminylcysteine)

PDB for HMDB0028794 (Glutaminylcysteine)

3D PDB for HMDB0028794 (Glutaminylcysteine)

SMILES for HMDB0028794 (Glutaminylcysteine)

INCHI for HMDB0028794 (Glutaminylcysteine)

Structure for HMDB0028794 (Glutaminylcysteine)

3D Structure for HMDB0028794 (Glutaminylcysteine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra