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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:03:22 UTC

Update Date

2021-09-14 15:46:37 UTC

HMDB ID

HMDB0029015

Secondary Accession Numbers

HMDB29015

Metabolite Identification

Common Name

Prolyl-Glutamine

Description

Prolyl-Glutamine is a dipeptide composed of proline and glutamine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an 'Expected' metabolite.

Structure

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

HMDB0029015
     RDKit          3D
Prolyl-Glutamine
 34 34  0  0  0  0  0  0  0  0999 V2000
    3.3467    2.9825    0.3228 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3266    1.5884    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3246    1.0766   -0.5017 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1823    0.7444    0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4442   -0.6759    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3079   -1.6012    0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0951   -1.1948   -0.3165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0891   -0.9567    0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974   -1.0964    1.6474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3138   -0.5438   -0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0931    0.7885   -0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2841    1.6177   -0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2821    0.5370   -0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4272   -0.3437    0.6078 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6718   -2.9580   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9705   -3.5604   -1.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8018   -3.6408    0.3078 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0362    3.6931   -0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    3.3372    1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619    1.1435   -0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0248    0.7705    1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3354   -1.0306    0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5949   -0.7185   -1.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1362   -1.6806    1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1375   -1.0863   -1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6455   -1.3106   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0368    0.6406   -2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401    1.2384   -0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6530    2.2789   -1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0130    2.1584    0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1433    0.9052    0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5408   -0.0411   -1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1492    0.2124    1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2381   -3.2739    1.1409 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
  7  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
  6 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  0
  7 25  1  0
 10 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  0
 17 34  1  0
M  END


  Mrv1652304062014082D          

 17 17  0  0  0  0            999 V2000
    0.4875   -1.6527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269   -1.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269   -0.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277   -2.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8346   -2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471   -1.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951   -1.3171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020   -1.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309   -1.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599   -1.2402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454   -2.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020   -0.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -0.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   -0.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029015

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)CCC(NC(=O)C1CCCN1)C(O)=O

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

> <INCHI_KEY>
SHAQGFGGJSLLHE-UHFFFAOYSA-N

> <FORMULA>
C10H17N3O4

> <MOLECULAR_WEIGHT>
243.2597

> <EXACT_MASS>
243.121906047

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
24.272674388692245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-carbamoyl-2-[(pyrrolidin-2-yl)formamido]butanoic acid

> <ALOGPS_LOGP>
-2.90

> <JCHEM_LOGP>
-4.265922780797735

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.506058416471685

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5799681939057115

> <JCHEM_PKA_STRONGEST_BASIC>
9.805625751740974

> <JCHEM_POLAR_SURFACE_AREA>
121.52000000000001

> <JCHEM_REFRACTIVITY>
57.97430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-carbamoyl-2-(pyrrolidin-2-ylformamido)butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029015
     RDKit          3D
Prolyl-Glutamine
 34 34  0  0  0  0  0  0  0  0999 V2000
    3.3467    2.9825    0.3228 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3266    1.5884    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3246    1.0766   -0.5017 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1823    0.7444    0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4442   -0.6759    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3079   -1.6012    0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0951   -1.1948   -0.3165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0891   -0.9567    0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974   -1.0964    1.6474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3138   -0.5438   -0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0931    0.7885   -0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2841    1.6177   -0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2821    0.5370   -0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4272   -0.3437    0.6078 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6718   -2.9580   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9705   -3.5604   -1.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8018   -3.6408    0.3078 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0362    3.6931   -0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    3.3372    1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619    1.1435   -0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0248    0.7705    1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3354   -1.0306    0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5949   -0.7185   -1.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1362   -1.6806    1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1375   -1.0863   -1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6455   -1.3106   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0368    0.6406   -2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401    1.2384   -0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6530    2.2789   -1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0130    2.1584    0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1433    0.9052    0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5408   -0.0411   -1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1492    0.2124    1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2381   -3.2739    1.1409 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
  7  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
  6 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  0
  7 25  1  0
 10 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  0
 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  N   UNK     0       0.910  -3.085   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -0.424  -2.315   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.424  -0.775   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.757  -3.085   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.918  -4.616   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.425  -4.937   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.195  -3.603   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -3.164  -2.459   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.244  -2.315   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.577  -3.085   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.911  -2.315   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.245  -3.085   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       7.578  -2.315   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       6.245  -4.625   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.244  -0.775   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.577  -0.005   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.910  -0.005   0.000  0.00  0.00           O+0
CONECT    1    2    9                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    4                                                       
CONECT    9    1   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    9   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0029015
HETATM    1  N1  UNL     1       3.347   2.982   0.323  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.327   1.588   0.057  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.325   1.077  -0.502  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.182   0.744   0.414  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.444  -0.676   0.014  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.308  -1.601   0.352  1.00  0.00           C  
HETATM    7  N2  UNL     1       0.095  -1.195  -0.316  1.00  0.00           N  
HETATM    8  C5  UNL     1      -1.089  -0.957   0.412  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.097  -1.096   1.647  1.00  0.00           O  
HETATM   10  C6  UNL     1      -2.314  -0.544  -0.284  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.093   0.789  -0.993  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.284   1.618  -0.565  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.282   0.537  -0.204  1.00  0.00           C  
HETATM   14  N3  UNL     1      -3.427  -0.344   0.608  1.00  0.00           N  
HETATM   15  C10 UNL     1       1.672  -2.958  -0.143  1.00  0.00           C  
HETATM   16  O3  UNL     1       0.970  -3.560  -1.001  1.00  0.00           O  
HETATM   17  O4  UNL     1       2.802  -3.641   0.308  1.00  0.00           O  
HETATM   18  H1  UNL     1       3.036   3.693  -0.401  1.00  0.00           H  
HETATM   19  H2  UNL     1       3.672   3.337   1.248  1.00  0.00           H  
HETATM   20  H3  UNL     1       1.262   1.144  -0.077  1.00  0.00           H  
HETATM   21  H4  UNL     1       2.025   0.770   1.532  1.00  0.00           H  
HETATM   22  H5  UNL     1       3.335  -1.031   0.576  1.00  0.00           H  
HETATM   23  H6  UNL     1       2.595  -0.718  -1.081  1.00  0.00           H  
HETATM   24  H7  UNL     1       1.136  -1.681   1.448  1.00  0.00           H  
HETATM   25  H8  UNL     1       0.138  -1.086  -1.361  1.00  0.00           H  
HETATM   26  H9  UNL     1      -2.646  -1.311  -1.037  1.00  0.00           H  
HETATM   27  H10 UNL     1      -2.037   0.641  -2.083  1.00  0.00           H  
HETATM   28  H11 UNL     1      -1.140   1.238  -0.651  1.00  0.00           H  
HETATM   29  H12 UNL     1      -3.653   2.279  -1.373  1.00  0.00           H  
HETATM   30  H13 UNL     1      -3.013   2.158   0.360  1.00  0.00           H  
HETATM   31  H14 UNL     1      -5.143   0.905   0.357  1.00  0.00           H  
HETATM   32  H15 UNL     1      -4.541  -0.041  -1.109  1.00  0.00           H  
HETATM   33  H16 UNL     1      -3.149   0.212   1.465  1.00  0.00           H  
HETATM   34  H17 UNL     1       3.238  -3.274   1.141  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   15   24
CONECT    7    8   25
CONECT    8    9    9   10
CONECT   10   11   14   26
CONECT   11   12   27   28
CONECT   12   13   29   30
CONECT   13   14   31   32
CONECT   14   33
CONECT   15   16   16   17
CONECT   17   34
END

HMDB0029015
     RDKit          3D
Prolyl-Glutamine
 34 34  0  0  0  0  0  0  0  0999 V2000
    3.3467    2.9825    0.3228 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3266    1.5884    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3246    1.0766   -0.5017 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1823    0.7444    0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4442   -0.6759    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3079   -1.6012    0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0951   -1.1948   -0.3165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0891   -0.9567    0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974   -1.0964    1.6474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3138   -0.5438   -0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0931    0.7885   -0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2841    1.6177   -0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2821    0.5370   -0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4272   -0.3437    0.6078 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6718   -2.9580   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9705   -3.5604   -1.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8018   -3.6408    0.3078 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0362    3.6931   -0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    3.3372    1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619    1.1435   -0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0248    0.7705    1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3354   -1.0306    0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5949   -0.7185   -1.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1362   -1.6806    1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1375   -1.0863   -1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6455   -1.3106   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0368    0.6406   -2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401    1.2384   -0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6530    2.2789   -1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0130    2.1584    0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1433    0.9052    0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5408   -0.0411   -1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1492    0.2124    1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2381   -3.2739    1.1409 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
  7  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
  6 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  0
  7 25  1  0
 10 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  0
 17 34  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-Prolyl-L-glutamine	HMDB
p-Q Dipeptide	HMDB
PQ Dipeptide	HMDB
Pro-GLN	HMDB
Proline glutamine dipeptide	HMDB
Proline-glutamine dipeptide	HMDB
Prolylglutamine	HMDB
2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-4-(C-hydroxycarbonimidoyl)butanoate	HMDB

Chemical Formula

C₁₀H₁₇N₃O₄

Average Molecular Weight

243.2597

Monoisotopic Molecular Weight

243.121906047

IUPAC Name

4-carbamoyl-2-[(pyrrolidin-2-yl)formamido]butanoic acid

Traditional Name

4-carbamoyl-2-(pyrrolidin-2-ylformamido)butanoic acid

CAS Registry Number

Not Available

SMILES

NC(=O)CCC(NC(=O)C1CCCN1)C(O)=O

InChI Identifier

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

InChI Key

SHAQGFGGJSLLHE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Glutamine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Proline or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Pyrrolidine-2-carboxamide
Pyrrolidine carboxylic acid or derivatives
Heterocyclic fatty acid
Fatty amide
Fatty acyl
Fatty acid
Pyrrolidine
Amino acid
Secondary carboxylic acid amide
Primary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Carboxylic acid
Secondary aliphatic amine
Azacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Secondary amine
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Amine
Organopnictogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0029015)

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	-4.27	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.91 g/L	ALOGPS
logP	-2.9	ALOGPS
logP	-4.3	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	3.58	ChemAxon
pKa (Strongest Basic)	9.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	121.52 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	57.97 m³·mol⁻¹	ChemAxon
Polarizability	24.27 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
DarkChem	[M+H]+	155.778	31661259
DarkChem	[M-H]-	150.996	31661259
DeepCCS	[M+H]+	148.507	30932474
DeepCCS	[M-H]-	146.138	30932474
DeepCCS	[M-2H]-	181.304	30932474
DeepCCS	[M+Na]+	156.71	30932474
AllCCS	[M+H]+	153.0	32859911
AllCCS	[M+H-H2O]+	149.6	32859911
AllCCS	[M+NH4]+	156.2	32859911
AllCCS	[M+Na]+	157.1	32859911
AllCCS	[M-H]-	154.4	32859911
AllCCS	[M+Na-2H]-	154.6	32859911
AllCCS	[M+HCOO]-	154.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.47 minutes	32390414
Predicted by Siyang on May 30, 2022	8.9775 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.96 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	355.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	503.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	231.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	67.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	161.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	49.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	274.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	251.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	861.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	553.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	64.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	717.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	180.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	224.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	763.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	576.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	343.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Prolyl-Glutamine	NC(=O)CCC(NC(=O)C1CCCN1)C(O)=O	3435.7	Standard polar	33892256
Prolyl-Glutamine	NC(=O)CCC(NC(=O)C1CCCN1)C(O)=O	2198.9	Standard non polar	33892256
Prolyl-Glutamine	NC(=O)CCC(NC(=O)C1CCCN1)C(O)=O	2463.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Prolyl-Glutamine,1TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCC(N)=O)NC(=O)C1CCCN1	2388.0	Semi standard non polar	33892256
Prolyl-Glutamine,1TMS,isomer #2	C[Si](C)(C)NC(=O)CCC(NC(=O)C1CCCN1)C(=O)O	2435.3	Semi standard non polar	33892256
Prolyl-Glutamine,1TMS,isomer #3	C[Si](C)(C)N(C(=O)C1CCCN1)C(CCC(N)=O)C(=O)O	2365.7	Semi standard non polar	33892256
Prolyl-Glutamine,1TMS,isomer #4	C[Si](C)(C)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)O	2377.5	Semi standard non polar	33892256
Prolyl-Glutamine,2TMS,isomer #1	C[Si](C)(C)NC(=O)CCC(NC(=O)C1CCCN1)C(=O)O[Si](C)(C)C	2448.5	Semi standard non polar	33892256
Prolyl-Glutamine,2TMS,isomer #1	C[Si](C)(C)NC(=O)CCC(NC(=O)C1CCCN1)C(=O)O[Si](C)(C)C	2313.7	Standard non polar	33892256
Prolyl-Glutamine,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCC(N)=O)N(C(=O)C1CCCN1)[Si](C)(C)C	2330.0	Semi standard non polar	33892256
Prolyl-Glutamine,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCC(N)=O)N(C(=O)C1CCCN1)[Si](C)(C)C	2303.9	Standard non polar	33892256
Prolyl-Glutamine,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCC(N)=O)NC(=O)C1CCCN1[Si](C)(C)C	2381.4	Semi standard non polar	33892256
Prolyl-Glutamine,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCC(N)=O)NC(=O)C1CCCN1[Si](C)(C)C	2280.9	Standard non polar	33892256
Prolyl-Glutamine,2TMS,isomer #4	C[Si](C)(C)N(C(=O)CCC(NC(=O)C1CCCN1)C(=O)O)[Si](C)(C)C	2585.7	Semi standard non polar	33892256
Prolyl-Glutamine,2TMS,isomer #4	C[Si](C)(C)N(C(=O)CCC(NC(=O)C1CCCN1)C(=O)O)[Si](C)(C)C	2388.1	Standard non polar	33892256
Prolyl-Glutamine,2TMS,isomer #5	C[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C1CCCN1)[Si](C)(C)C	2425.5	Semi standard non polar	33892256
Prolyl-Glutamine,2TMS,isomer #5	C[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C1CCCN1)[Si](C)(C)C	2413.1	Standard non polar	33892256
Prolyl-Glutamine,2TMS,isomer #6	C[Si](C)(C)NC(=O)CCC(NC(=O)C1CCCN1[Si](C)(C)C)C(=O)O	2466.3	Semi standard non polar	33892256
Prolyl-Glutamine,2TMS,isomer #6	C[Si](C)(C)NC(=O)CCC(NC(=O)C1CCCN1[Si](C)(C)C)C(=O)O	2404.3	Standard non polar	33892256
Prolyl-Glutamine,2TMS,isomer #7	C[Si](C)(C)N1CCCC1C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C	2350.4	Semi standard non polar	33892256
Prolyl-Glutamine,2TMS,isomer #7	C[Si](C)(C)N1CCCC1C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C	2302.9	Standard non polar	33892256
Prolyl-Glutamine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1CCCN1	2518.6	Semi standard non polar	33892256
Prolyl-Glutamine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1CCCN1	2400.0	Standard non polar	33892256
Prolyl-Glutamine,3TMS,isomer #2	C[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C	2383.5	Semi standard non polar	33892256
Prolyl-Glutamine,3TMS,isomer #2	C[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C	2425.5	Standard non polar	33892256
Prolyl-Glutamine,3TMS,isomer #3	C[Si](C)(C)NC(=O)CCC(NC(=O)C1CCCN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2451.2	Semi standard non polar	33892256
Prolyl-Glutamine,3TMS,isomer #3	C[Si](C)(C)NC(=O)CCC(NC(=O)C1CCCN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2438.5	Standard non polar	33892256
Prolyl-Glutamine,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCC(N)=O)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C	2372.7	Semi standard non polar	33892256
Prolyl-Glutamine,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCC(N)=O)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C	2356.2	Standard non polar	33892256
Prolyl-Glutamine,3TMS,isomer #5	C[Si](C)(C)N(C(=O)C1CCCN1)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2521.5	Semi standard non polar	33892256
Prolyl-Glutamine,3TMS,isomer #5	C[Si](C)(C)N(C(=O)C1CCCN1)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2497.9	Standard non polar	33892256
Prolyl-Glutamine,3TMS,isomer #6	C[Si](C)(C)N1CCCC1C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2558.8	Semi standard non polar	33892256
Prolyl-Glutamine,3TMS,isomer #6	C[Si](C)(C)N1CCCC1C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2498.6	Standard non polar	33892256
Prolyl-Glutamine,3TMS,isomer #7	C[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C	2430.2	Semi standard non polar	33892256
Prolyl-Glutamine,3TMS,isomer #7	C[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C	2474.8	Standard non polar	33892256
Prolyl-Glutamine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C	2457.7	Semi standard non polar	33892256
Prolyl-Glutamine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C	2516.6	Standard non polar	33892256
Prolyl-Glutamine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1CCCN1[Si](C)(C)C	2516.4	Semi standard non polar	33892256
Prolyl-Glutamine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1CCCN1[Si](C)(C)C	2531.6	Standard non polar	33892256
Prolyl-Glutamine,4TMS,isomer #3	C[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C	2427.0	Semi standard non polar	33892256
Prolyl-Glutamine,4TMS,isomer #3	C[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C	2493.2	Standard non polar	33892256
Prolyl-Glutamine,4TMS,isomer #4	C[Si](C)(C)N1CCCC1C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2523.3	Semi standard non polar	33892256
Prolyl-Glutamine,4TMS,isomer #4	C[Si](C)(C)N1CCCC1C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2570.1	Standard non polar	33892256
Prolyl-Glutamine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C	2531.7	Semi standard non polar	33892256
Prolyl-Glutamine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C	2590.0	Standard non polar	33892256
Prolyl-Glutamine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(N)=O)NC(=O)C1CCCN1	2638.2	Semi standard non polar	33892256
Prolyl-Glutamine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)C1CCCN1)C(=O)O	2688.7	Semi standard non polar	33892256
Prolyl-Glutamine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)C1CCCN1)C(CCC(N)=O)C(=O)O	2627.2	Semi standard non polar	33892256
Prolyl-Glutamine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)O	2655.0	Semi standard non polar	33892256
Prolyl-Glutamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)C1CCCN1)C(=O)O[Si](C)(C)C(C)(C)C	2937.1	Semi standard non polar	33892256
Prolyl-Glutamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)C1CCCN1)C(=O)O[Si](C)(C)C(C)(C)C	2693.9	Standard non polar	33892256
Prolyl-Glutamine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(N)=O)N(C(=O)C1CCCN1)[Si](C)(C)C(C)(C)C	2823.2	Semi standard non polar	33892256
Prolyl-Glutamine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(N)=O)N(C(=O)C1CCCN1)[Si](C)(C)C(C)(C)C	2698.4	Standard non polar	33892256
Prolyl-Glutamine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(N)=O)NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C	2899.4	Semi standard non polar	33892256
Prolyl-Glutamine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(N)=O)NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C	2700.2	Standard non polar	33892256
Prolyl-Glutamine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)CCC(NC(=O)C1CCCN1)C(=O)O)[Si](C)(C)C(C)(C)C	3022.7	Semi standard non polar	33892256
Prolyl-Glutamine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)CCC(NC(=O)C1CCCN1)C(=O)O)[Si](C)(C)C(C)(C)C	2778.4	Standard non polar	33892256
Prolyl-Glutamine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C1CCCN1)[Si](C)(C)C(C)(C)C	2910.7	Semi standard non polar	33892256
Prolyl-Glutamine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C1CCCN1)[Si](C)(C)C(C)(C)C	2750.6	Standard non polar	33892256
Prolyl-Glutamine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C)C(=O)O	2970.5	Semi standard non polar	33892256
Prolyl-Glutamine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C)C(=O)O	2776.5	Standard non polar	33892256
Prolyl-Glutamine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N1CCCC1C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	2846.7	Semi standard non polar	33892256
Prolyl-Glutamine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N1CCCC1C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	2686.2	Standard non polar	33892256
Prolyl-Glutamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C1CCCN1	3211.8	Semi standard non polar	33892256
Prolyl-Glutamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C1CCCN1	2972.4	Standard non polar	33892256
Prolyl-Glutamine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C(C)(C)C	3075.9	Semi standard non polar	33892256
Prolyl-Glutamine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C(C)(C)C	2966.0	Standard non polar	33892256
Prolyl-Glutamine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3152.8	Semi standard non polar	33892256
Prolyl-Glutamine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2981.7	Standard non polar	33892256
Prolyl-Glutamine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(N)=O)N(C(=O)C1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3069.5	Semi standard non polar	33892256
Prolyl-Glutamine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(N)=O)N(C(=O)C1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2930.0	Standard non polar	33892256
Prolyl-Glutamine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C1CCCN1)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3203.1	Semi standard non polar	33892256
Prolyl-Glutamine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C1CCCN1)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3019.1	Standard non polar	33892256
Prolyl-Glutamine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1CCCC1C(=O)NC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3247.7	Semi standard non polar	33892256
Prolyl-Glutamine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1CCCC1C(=O)NC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3052.1	Standard non polar	33892256
Prolyl-Glutamine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3121.9	Semi standard non polar	33892256
Prolyl-Glutamine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2976.5	Standard non polar	33892256
Prolyl-Glutamine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C(C)(C)C	3374.8	Semi standard non polar	33892256
Prolyl-Glutamine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C(C)(C)C	3219.6	Standard non polar	33892256
Prolyl-Glutamine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C	3423.7	Semi standard non polar	33892256
Prolyl-Glutamine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C	3238.8	Standard non polar	33892256
Prolyl-Glutamine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3308.6	Semi standard non polar	33892256
Prolyl-Glutamine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3179.5	Standard non polar	33892256
Prolyl-Glutamine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCCC1C(=O)N(C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3431.0	Semi standard non polar	33892256
Prolyl-Glutamine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCCC1C(=O)N(C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3239.5	Standard non polar	33892256
Prolyl-Glutamine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3589.2	Semi standard non polar	33892256
Prolyl-Glutamine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3412.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Prolyl-Glutamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dj-9200000000-96d8cea424199b04a0be	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prolyl-Glutamine GC-MS (1 TMS) - 70eV, Positive	splash10-00dj-9420000000-027dd95c751c35d06fcb	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prolyl-Glutamine 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 - Prolyl-Glutamine 10V, Positive-QTOF	splash10-004m-3290000000-2628ab8e5ad02f5fe0a2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Glutamine 20V, Positive-QTOF	splash10-00di-9620000000-0d643ee1512979b4db98	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Glutamine 40V, Positive-QTOF	splash10-00di-9000000000-ee610532c6d0644d74e7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Glutamine 10V, Negative-QTOF	splash10-0006-0290000000-22a0f5d90d3b674ee6af	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Glutamine 20V, Negative-QTOF	splash10-002e-3930000000-9e716fa0828943ee9470	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Glutamine 40V, Negative-QTOF	splash10-0006-9200000000-25cdd77a3224fb1d569f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Glutamine 10V, Positive-QTOF	splash10-006w-9050000000-3933e6eed0a9e5368c1c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Glutamine 20V, Positive-QTOF	splash10-00dj-9510000000-cb9efcbe8ca37e05fca6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Glutamine 40V, Positive-QTOF	splash10-00dj-9000000000-51de91257d174cb43487	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Glutamine 10V, Negative-QTOF	splash10-0006-0190000000-51343e2b736fab626b50	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Glutamine 20V, Negative-QTOF	splash10-002f-9610000000-7b3fbad64d0b42b8aeeb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Glutamine 40V, Negative-QTOF	splash10-0006-9000000000-4b00c83439d61e8cbbcd	2021-09-25	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

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

FDB112030

KNApSAcK ID

Not Available

Chemspider ID

16209778

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23170895

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

Orning L, Krivi G, Bild G, Gierse J, Aykent S, Fitzpatrick FA: Inhibition of leukotriene A4 hydrolase/aminopeptidase by captopril. J Biol Chem. 1991 Sep 5;266(25):16507-11. [PubMed:1885582 ]
Huang CM, Torpey JW, Liu YT, Chen YR, Williams KE, Komives EA, Gallo RL: A peptide with a ProGln C terminus in the human saliva peptidome exerts bactericidal activity against Propionibacterium acnes. Antimicrob Agents Chemother. 2008 May;52(5):1834-6. doi: 10.1128/AAC.01347-07. Epub 2008 Feb 19. [PubMed:18285475 ]

Showing metabocard for Prolyl-Glutamine (HMDB0029015)

MOL for HMDB0029015 (Prolyl-Glutamine)

3D MOL for HMDB0029015 (Prolyl-Glutamine)

3D SDF for HMDB0029015 (Prolyl-Glutamine)

3D-SDF for HMDB0029015 (Prolyl-Glutamine)

PDB for HMDB0029015 (Prolyl-Glutamine)

3D PDB for HMDB0029015 (Prolyl-Glutamine)

SMILES for HMDB0029015 (Prolyl-Glutamine)

INCHI for HMDB0029015 (Prolyl-Glutamine)

Structure for HMDB0029015 (Prolyl-Glutamine)

3D Structure for HMDB0029015 (Prolyl-Glutamine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra