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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:02:32 UTC

Update Date

2022-09-22 18:34:22 UTC

HMDB ID

HMDB0028805

Secondary Accession Numbers

HMDB28805

Metabolite Identification

Common Name

Glutaminylproline

Description

Glutaminylproline, also known as Q-p dipeptide or GLN-pro, 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. Glutaminylproline 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 glutaminylproline a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Glutaminylproline.

Structure

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

HMDB0028805
     RDKit          3D
Glutaminylproline
 34 34  0  0  0  0  0  0  0  0999 V2000
    5.7641    0.0550   -0.5673 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4598    0.5962   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077    1.7454   -0.9041 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682   -0.1945    0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0714    0.5912    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9625   -0.2275    0.7596 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7378   -1.4483    0.0681 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2926    0.5379    0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2439    1.6075    1.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4849    0.1251    0.2513 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320   -1.0607   -0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0128   -0.8622   -1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7399   -0.2834   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433    0.8071    0.3733 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0645    1.2833    1.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4343    1.0890    2.7752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2412    2.0522    1.8323 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4348    0.1141    0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411   -0.4088   -1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6766   -0.4126    1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2527   -1.1735   -0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2230    1.5082    0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7721    0.8453   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2742   -0.4738    1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3008   -1.5927   -0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036   -2.2902    0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5735   -1.9776   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9318   -1.0327   -1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9354   -0.0852   -1.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4445   -1.8119   -1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7999   -1.0196    0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7223    0.1461   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8173    1.6087   -0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1362    1.6432    1.5724 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
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 10  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  1
  7 25  1  0
  7 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  6
 17 34  1  0
M  END


  Mrv1652304062013372D          

 17 17  0  0  0  0            999 V2000
 2500.7671 2500.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.0522 2500.8449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2499.3290 2500.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.6161 2500.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8932 2500.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.1496 2500.8880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8932 2499.6322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.0522 2501.6704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4799 2500.8449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1354 2499.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8503 2499.1018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1354 2500.3411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7486 2499.5959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.0812 2499.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3361 2498.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.1611 2498.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4160 2499.1109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 17 10  1  6  0  0  0
  1 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028805

> <DATABASE_NAME>
hmdb

> <SMILES>
N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N3O4/c11-6(3-4-8(12)14)9(15)13-5-1-2-7(13)10(16)17/h6-7H,1-5,11H2,(H2,12,14)(H,16,17)/t6-,7-/m0/s1

> <INCHI_KEY>
NJMYZEJORPYOTO-BQBZGAKWSA-N

> <FORMULA>
C10H17N3O4

> <MOLECULAR_WEIGHT>
243.263

> <EXACT_MASS>
243.121906039

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
23.98697679436556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(2S)-2-amino-4-carbamoylbutanoyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-3.01

> <JCHEM_LOGP>
-4.2672639764437825

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.2021174171752

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5771586853475505

> <JCHEM_PKA_STRONGEST_BASIC>
8.218505255366392

> <JCHEM_POLAR_SURFACE_AREA>
126.72000000000001

> <JCHEM_REFRACTIVITY>
58.09640000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(2S)-2-amino-4-carbamoylbutanoyl]pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028805
     RDKit          3D
Glutaminylproline
 34 34  0  0  0  0  0  0  0  0999 V2000
    5.7641    0.0550   -0.5673 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4598    0.5962   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077    1.7454   -0.9041 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682   -0.1945    0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0714    0.5912    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9625   -0.2275    0.7596 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7378   -1.4483    0.0681 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2926    0.5379    0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2439    1.6075    1.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4849    0.1251    0.2513 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320   -1.0607   -0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0128   -0.8622   -1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7399   -0.2834   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433    0.8071    0.3733 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0645    1.2833    1.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4343    1.0890    2.7752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2412    2.0522    1.8323 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4348    0.1141    0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411   -0.4088   -1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6766   -0.4126    1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2527   -1.1735   -0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2230    1.5082    0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7721    0.8453   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2742   -0.4738    1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3008   -1.5927   -0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036   -2.2902    0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5735   -1.9776   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9318   -1.0327   -1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9354   -0.0852   -1.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4445   -1.8119   -1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7999   -1.0196    0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7223    0.1461   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8173    1.6087   -0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1362    1.6432    1.5724 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
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 10  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  1
  7 25  1  0
  7 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  6
 17 34  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    4668.0994667.475   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    4666.7644668.244   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    4665.4144667.498   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    4664.0834668.267   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    4662.7344667.521   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0    4661.3464668.324   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0    4662.7344665.980   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0    4666.7644669.785   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0    4669.4294668.244   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0    4670.6534665.762   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0    4671.9874664.990   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    4670.6534667.303   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0    4668.0644665.912   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0    4666.8184665.007   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    4667.2944663.542   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    4668.8344663.542   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    4669.3104665.007   0.000  0.00  0.00           C+0
CONECT    1    2    9   13                                                  
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    2                                                            
CONECT    9    1                                                            
CONECT   10   11   12   17                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   14   17    1                                                  
CONECT   14   15   13                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   13   10                                                  
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0028805
HETATM    1  N1  UNL     1       5.764   0.055  -0.567  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.460   0.596  -0.473  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.208   1.745  -0.904  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.368  -0.194   0.142  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.071   0.591   0.129  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.963  -0.227   0.760  1.00  0.00           C  
HETATM    7  N2  UNL     1       0.738  -1.448   0.068  1.00  0.00           N  
HETATM    8  C5  UNL     1      -0.293   0.538   0.867  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.244   1.607   1.555  1.00  0.00           O  
HETATM   10  N3  UNL     1      -1.485   0.125   0.251  1.00  0.00           N  
HETATM   11  C6  UNL     1      -1.632  -1.061  -0.601  1.00  0.00           C  
HETATM   12  C7  UNL     1      -3.013  -0.862  -1.232  1.00  0.00           C  
HETATM   13  C8  UNL     1      -3.740  -0.283  -0.046  1.00  0.00           C  
HETATM   14  C9  UNL     1      -2.743   0.807   0.373  1.00  0.00           C  
HETATM   15  C10 UNL     1      -3.064   1.283   1.736  1.00  0.00           C  
HETATM   16  O3  UNL     1      -2.434   1.089   2.775  1.00  0.00           O  
HETATM   17  O4  UNL     1      -4.241   2.052   1.832  1.00  0.00           O  
HETATM   18  H1  UNL     1       6.435   0.114   0.231  1.00  0.00           H  
HETATM   19  H2  UNL     1       6.041  -0.409  -1.463  1.00  0.00           H  
HETATM   20  H3  UNL     1       3.677  -0.413   1.181  1.00  0.00           H  
HETATM   21  H4  UNL     1       3.253  -1.174  -0.379  1.00  0.00           H  
HETATM   22  H5  UNL     1       2.223   1.508   0.720  1.00  0.00           H  
HETATM   23  H6  UNL     1       1.772   0.845  -0.895  1.00  0.00           H  
HETATM   24  H7  UNL     1       1.274  -0.474   1.796  1.00  0.00           H  
HETATM   25  H8  UNL     1       1.301  -1.593  -0.789  1.00  0.00           H  
HETATM   26  H9  UNL     1       0.704  -2.290   0.684  1.00  0.00           H  
HETATM   27  H10 UNL     1      -1.574  -1.978  -0.005  1.00  0.00           H  
HETATM   28  H11 UNL     1      -0.932  -1.033  -1.463  1.00  0.00           H  
HETATM   29  H12 UNL     1      -2.935  -0.085  -1.999  1.00  0.00           H  
HETATM   30  H13 UNL     1      -3.445  -1.812  -1.583  1.00  0.00           H  
HETATM   31  H14 UNL     1      -3.800  -1.020   0.800  1.00  0.00           H  
HETATM   32  H15 UNL     1      -4.722   0.146  -0.299  1.00  0.00           H  
HETATM   33  H16 UNL     1      -2.817   1.609  -0.383  1.00  0.00           H  
HETATM   34  H17 UNL     1      -5.136   1.643   1.572  1.00  0.00           H  
CONECT    1    2   18   19
CONECT    2    3    3    4
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7    8   24
CONECT    7   25   26
CONECT    8    9    9   10
CONECT   10   11   14
CONECT   11   12   27   28
CONECT   12   13   29   30
CONECT   13   14   31   32
CONECT   14   15   33
CONECT   15   16   16   17
CONECT   17   34
END

HMDB0028805
     RDKit          3D
Glutaminylproline
 34 34  0  0  0  0  0  0  0  0999 V2000
    5.7641    0.0550   -0.5673 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4598    0.5962   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077    1.7454   -0.9041 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682   -0.1945    0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0714    0.5912    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9625   -0.2275    0.7596 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7378   -1.4483    0.0681 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2926    0.5379    0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2439    1.6075    1.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4849    0.1251    0.2513 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320   -1.0607   -0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0128   -0.8622   -1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7399   -0.2834   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433    0.8071    0.3733 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0645    1.2833    1.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4343    1.0890    2.7752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2412    2.0522    1.8323 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4348    0.1141    0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411   -0.4088   -1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6766   -0.4126    1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2527   -1.1735   -0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2230    1.5082    0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7721    0.8453   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2742   -0.4738    1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3008   -1.5927   -0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036   -2.2902    0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5735   -1.9776   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9318   -1.0327   -1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9354   -0.0852   -1.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4445   -1.8119   -1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7999   -1.0196    0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7223    0.1461   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8173    1.6087   -0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1362    1.6432    1.5724 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
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 10  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  1
  7 25  1  0
  7 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  6
 17 34  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
GLN-Pro	HMDB
L-Glutaminyl-L-proline	HMDB
Glutaminyl-proline	HMDB
Glutamine proline dipeptide	HMDB
Glutamine-proline dipeptide	HMDB
Q-p Dipeptide	HMDB
QP Dipeptide	HMDB
L-GLN-L-Pro	HMDB
(2S)-1-[(2S)-2-Amino-4-(C-hydroxycarbonimidoyl)butanoyl]pyrrolidine-2-carboxylate	HMDB
Glutaminylproline	HMDB

Chemical Formula

C₁₀H₁₇N₃O₄

Average Molecular Weight

243.263

Monoisotopic Molecular Weight

243.121906039

IUPAC Name

(2S)-1-[(2S)-2-amino-4-carbamoylbutanoyl]pyrrolidine-2-carboxylic acid

Traditional Name

(2S)-1-[(2S)-2-amino-4-carbamoylbutanoyl]pyrrolidine-2-carboxylic acid

CAS Registry Number

139370-58-4

SMILES

N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(O)=O

InChI Identifier

InChI=1S/C10H17N3O4/c11-6(3-4-8(12)14)9(15)13-5-1-2-7(13)10(16)17/h6-7H,1-5,11H2,(H2,12,14)(H,16,17)/t6-,7-/m0/s1

InChI Key

NJMYZEJORPYOTO-BQBZGAKWSA-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
N-acyl-alpha amino acid or derivatives
Proline or derivatives
N-acyl-alpha-amino acid
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid
Pyrrolidine carboxylic acid or derivatives
Fatty acyl
Fatty amide
Tertiary carboxylic acid amide
Pyrrolidine
Amino acid
Primary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Carboxylic acid
Azacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Organic oxygen compound
Primary aliphatic amine
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Amine
Primary amine
Organooxygen compound
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

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	-4.27	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	21.9 g/L	ALOGPS
logP	-3	ALOGPS
logP	-4.3	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	3.58	ChemAxon
pKa (Strongest Basic)	8.22	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	126.72 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	58.1 m³·mol⁻¹	ChemAxon
Polarizability	23.99 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	159.766	30932474
DeepCCS	[M-H]-	157.408	30932474
DeepCCS	[M-2H]-	190.294	30932474
DeepCCS	[M+Na]+	165.859	30932474
AllCCS	[M+H]+	152.6	32859911
AllCCS	[M+H-H2O]+	149.2	32859911
AllCCS	[M+NH4]+	155.7	32859911
AllCCS	[M+Na]+	156.6	32859911
AllCCS	[M-H]-	154.3	32859911
AllCCS	[M+Na-2H]-	154.4	32859911
AllCCS	[M+HCOO]-	154.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glutaminylproline	N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(O)=O	3101.0	Standard polar	33892256
Glutaminylproline	N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(O)=O	2377.0	Standard non polar	33892256
Glutaminylproline	N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(O)=O	2486.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glutaminylproline,1TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC(N)=O	2353.4	Semi standard non polar	33892256
Glutaminylproline,1TMS,isomer #2	C[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)O	2388.3	Semi standard non polar	33892256
Glutaminylproline,1TMS,isomer #3	C[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N1CCC[C@H]1C(=O)O	2368.8	Semi standard non polar	33892256
Glutaminylproline,2TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C	2386.1	Semi standard non polar	33892256
Glutaminylproline,2TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C	2308.6	Standard non polar	33892256
Glutaminylproline,2TMS,isomer #2	C[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C	2378.5	Semi standard non polar	33892256
Glutaminylproline,2TMS,isomer #2	C[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C	2379.3	Standard non polar	33892256
Glutaminylproline,2TMS,isomer #3	C[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O	2423.5	Semi standard non polar	33892256
Glutaminylproline,2TMS,isomer #3	C[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O	2430.9	Standard non polar	33892256
Glutaminylproline,2TMS,isomer #4	C[Si](C)(C)N([C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)O)[Si](C)(C)C	2471.7	Semi standard non polar	33892256
Glutaminylproline,2TMS,isomer #4	C[Si](C)(C)N([C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)O)[Si](C)(C)C	2374.2	Standard non polar	33892256
Glutaminylproline,2TMS,isomer #5	C[Si](C)(C)N(C(=O)CC[C@H](N)C(=O)N1CCC[C@H]1C(=O)O)[Si](C)(C)C	2441.6	Semi standard non polar	33892256
Glutaminylproline,2TMS,isomer #5	C[Si](C)(C)N(C(=O)CC[C@H](N)C(=O)N1CCC[C@H]1C(=O)O)[Si](C)(C)C	2420.0	Standard non polar	33892256
Glutaminylproline,3TMS,isomer #1	C[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C	2428.0	Semi standard non polar	33892256
Glutaminylproline,3TMS,isomer #1	C[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C	2474.9	Standard non polar	33892256
Glutaminylproline,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C	2513.6	Semi standard non polar	33892256
Glutaminylproline,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C	2428.0	Standard non polar	33892256
Glutaminylproline,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C	2446.9	Semi standard non polar	33892256
Glutaminylproline,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C	2470.2	Standard non polar	33892256
Glutaminylproline,3TMS,isomer #4	C[Si](C)(C)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O	2491.6	Semi standard non polar	33892256
Glutaminylproline,3TMS,isomer #4	C[Si](C)(C)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O	2513.9	Standard non polar	33892256
Glutaminylproline,3TMS,isomer #5	C[Si](C)(C)NC(=O)CC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2540.0	Semi standard non polar	33892256
Glutaminylproline,3TMS,isomer #5	C[Si](C)(C)NC(=O)CC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2531.6	Standard non polar	33892256
Glutaminylproline,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C	2511.0	Semi standard non polar	33892256
Glutaminylproline,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C	2549.2	Standard non polar	33892256
Glutaminylproline,4TMS,isomer #2	C[Si](C)(C)NC(=O)CC[C@@H](C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2572.4	Semi standard non polar	33892256
Glutaminylproline,4TMS,isomer #2	C[Si](C)(C)NC(=O)CC[C@@H](C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2558.6	Standard non polar	33892256
Glutaminylproline,4TMS,isomer #3	C[Si](C)(C)N(C(=O)CC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2655.7	Semi standard non polar	33892256
Glutaminylproline,4TMS,isomer #3	C[Si](C)(C)N(C(=O)CC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2622.6	Standard non polar	33892256
Glutaminylproline,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2694.6	Semi standard non polar	33892256
Glutaminylproline,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2642.3	Standard non polar	33892256
Glutaminylproline,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC(N)=O	2602.3	Semi standard non polar	33892256
Glutaminylproline,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)O	2639.5	Semi standard non polar	33892256
Glutaminylproline,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N1CCC[C@H]1C(=O)O	2637.6	Semi standard non polar	33892256
Glutaminylproline,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	2857.9	Semi standard non polar	33892256
Glutaminylproline,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	2713.8	Standard non polar	33892256
Glutaminylproline,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	2841.2	Semi standard non polar	33892256
Glutaminylproline,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	2766.7	Standard non polar	33892256
Glutaminylproline,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O	2917.9	Semi standard non polar	33892256
Glutaminylproline,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O	2792.8	Standard non polar	33892256
Glutaminylproline,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N([C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)O)[Si](C)(C)C(C)(C)C	2925.1	Semi standard non polar	33892256
Glutaminylproline,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N([C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)O)[Si](C)(C)C(C)(C)C	2797.9	Standard non polar	33892256
Glutaminylproline,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)CC[C@H](N)C(=O)N1CCC[C@H]1C(=O)O)[Si](C)(C)C(C)(C)C	2915.1	Semi standard non polar	33892256
Glutaminylproline,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)CC[C@H](N)C(=O)N1CCC[C@H]1C(=O)O)[Si](C)(C)C(C)(C)C	2839.2	Standard non polar	33892256
Glutaminylproline,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	3114.1	Semi standard non polar	33892256
Glutaminylproline,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	2991.0	Standard non polar	33892256
Glutaminylproline,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3157.3	Semi standard non polar	33892256
Glutaminylproline,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2992.0	Standard non polar	33892256
Glutaminylproline,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3107.4	Semi standard non polar	33892256
Glutaminylproline,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3040.3	Standard non polar	33892256
Glutaminylproline,3TBDMS,isomer #4	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)N1CCC[C@H]1C(=O)O	3186.4	Semi standard non polar	33892256
Glutaminylproline,3TBDMS,isomer #4	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)N1CCC[C@H]1C(=O)O	3074.6	Standard non polar	33892256
Glutaminylproline,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)CC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3219.8	Semi standard non polar	33892256
Glutaminylproline,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)CC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3065.1	Standard non polar	33892256
Glutaminylproline,4TBDMS,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)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	3390.9	Semi standard non polar	33892256
Glutaminylproline,4TBDMS,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)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	3233.6	Standard non polar	33892256
Glutaminylproline,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CC[C@@H](C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3446.7	Semi standard non polar	33892256
Glutaminylproline,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CC[C@@H](C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3222.3	Standard non polar	33892256
Glutaminylproline,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)CC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3521.9	Semi standard non polar	33892256
Glutaminylproline,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)CC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3331.5	Standard non polar	33892256
Glutaminylproline,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1CCCN1C(=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	3727.0	Semi standard non polar	33892256
Glutaminylproline,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1CCCN1C(=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	3449.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glutaminylproline 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 - Glutaminylproline 10V, Positive-QTOF	splash10-004i-0390000000-352cc3006c7cf857d039	2018-11-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylproline 20V, Positive-QTOF	splash10-003r-7980000000-3b7a1266324df9103b4e	2018-11-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylproline 40V, Positive-QTOF	splash10-0q30-9100000000-187c618d99ad73d4737a	2018-11-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylproline 10V, Positive-QTOF	splash10-002f-0190000000-25dafb19ee955d7d1a94	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylproline 20V, Positive-QTOF	splash10-001i-9730000000-fb9c6e43453b13889ec2	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylproline 40V, Positive-QTOF	splash10-05a9-9000000000-bf90fa924f6062b559fe	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylproline 10V, Negative-QTOF	splash10-0006-0190000000-856ae8ca7e40d0e64f0e	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylproline 20V, Negative-QTOF	splash10-03di-4910000000-3c553fb2974702dc02c0	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylproline 40V, Negative-QTOF	splash10-03dj-9500000000-f30736a1fcefac930848	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Crohns disease	26848182	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Iron deficiency	26848182	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

Associated Disorders and Diseases

Disease References

Crohn's disease
Lee T, Clavel T, Smirnov K, Schmidt A, Lagkouvardos I, Walker A, Lucio M, Michalke B, Schmitt-Kopplin P, Fedorak R, Haller D: Oral versus intravenous iron replacement therapy distinctly alters the gut microbiota and metabolome in patients with IBD. Gut. 2017 May;66(5):863-871. doi: 10.1136/gutjnl-2015-309940. Epub 2016 Feb 4. [PubMed:26848182 ]
Iron deficiency
Lee T, Clavel T, Smirnov K, Schmidt A, Lagkouvardos I, Walker A, Lucio M, Michalke B, Schmitt-Kopplin P, Fedorak R, Haller D: Oral versus intravenous iron replacement therapy distinctly alters the gut microbiota and metabolome in patients with IBD. Gut. 2017 May;66(5):863-871. doi: 10.1136/gutjnl-2015-309940. Epub 2016 Feb 4. [PubMed:26848182 ]

Associated OMIM IDs

266600 (Crohn's disease)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111851

KNApSAcK ID

Not Available

Chemspider ID

9911368

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11736661

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Sucov HM, Benson S, Robinson JJ, Britten RJ, Wilt F, Davidson EH: A lineage-specific gene encoding a major matrix protein of the sea urchin embryo spicule. II. Structure of the gene and derived sequence of the protein. Dev Biol. 1987 Apr;120(2):507-19. [PubMed:3030858 ]
Lee T, Clavel T, Smirnov K, Schmidt A, Lagkouvardos I, Walker A, Lucio M, Michalke B, Schmitt-Kopplin P, Fedorak R, Haller D: Oral versus intravenous iron replacement therapy distinctly alters the gut microbiota and metabolome in patients with IBD. Gut. 2017 May;66(5):863-871. doi: 10.1136/gutjnl-2015-309940. Epub 2016 Feb 4. [PubMed:26848182 ]

Showing metabocard for Glutaminylproline (HMDB0028805)

MOL for HMDB0028805 (Glutaminylproline)

3D MOL for HMDB0028805 (Glutaminylproline)

3D SDF for HMDB0028805 (Glutaminylproline)

3D-SDF for HMDB0028805 (Glutaminylproline)

PDB for HMDB0028805 (Glutaminylproline)

3D PDB for HMDB0028805 (Glutaminylproline)

SMILES for HMDB0028805 (Glutaminylproline)

INCHI for HMDB0028805 (Glutaminylproline)

Structure for HMDB0028805 (Glutaminylproline)

3D Structure for HMDB0028805 (Glutaminylproline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra