Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

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

HMDB0029016

Secondary Accession Numbers

HMDB29016

Metabolite Identification

Common Name

Prolyl-Glutamate

Description

Prolyl-Glutamate is a dipeptide composed of proline and glutamate. 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

HMDB0029016
     RDKit          3D
Prolyl-Glutamate
 33 33  0  0  0  0  0  0  0  0999 V2000
    3.4421    2.4982   -2.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6747    1.2674   -2.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802    0.7939   -2.6309 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6424    0.3651   -1.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6762    0.4774   -0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6370   -0.4236    0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906   -0.0938    0.0798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975    0.2367    1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3841    0.2401    2.2717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0803    0.5822    0.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8305   -0.5649    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2375    0.0425    0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2568    0.7741    1.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8919    0.8850    1.8368 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483   -1.8389    0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772   -2.5046   -0.5261 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1591   -2.4429    0.3575 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2797   -0.0363   -2.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6398    0.6505   -1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096   -0.6830   -1.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6547    0.2260    0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557    1.5347    0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7506   -0.3670    1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0247   -0.0920   -0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1158    1.4726    0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4827   -0.7648   -0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8420   -1.4260    0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0211   -0.7061   -0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3291    0.8094   -0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6973    1.7911    1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8710    0.1423    2.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7478    0.1671    2.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3429   -3.0872    1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  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
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 17 33  1  0
M  END


  Mrv1652304062014082D          

 17 17  0  0  0  0            999 V2000
    1.7344   -2.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489   -4.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068   -3.3644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -2.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4894   -3.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0414   -3.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6289   -4.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220   -4.1848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068   -1.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779   -1.7144    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
  8  9  2  0  0  0  0
  8 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
 13 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  2  0  0  0  0
 14 10  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029016

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O5/c13-8(14)4-3-7(10(16)17)12-9(15)6-2-1-5-11-6/h6-7,11H,1-5H2,(H,12,15)(H,13,14)(H,16,17)

> <INCHI_KEY>
QLROSWPKSBORFJ-UHFFFAOYSA-N

> <FORMULA>
C10H16N2O5

> <MOLECULAR_WEIGHT>
244.247

> <EXACT_MASS>
244.105921623

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
23.61008782686182

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(pyrrolidin-2-yl)formamido]pentanedioic acid

> <ALOGPS_LOGP>
-2.52

> <JCHEM_LOGP>
-3.731954218136627

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.129825386208048

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.302615281059045

> <JCHEM_PKA_STRONGEST_BASIC>
9.805484033346165

> <JCHEM_POLAR_SURFACE_AREA>
115.73

> <JCHEM_REFRACTIVITY>
56.15210000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(pyrrolidin-2-ylformamido)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029016
     RDKit          3D
Prolyl-Glutamate
 33 33  0  0  0  0  0  0  0  0999 V2000
    3.4421    2.4982   -2.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6747    1.2674   -2.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802    0.7939   -2.6309 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6424    0.3651   -1.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6762    0.4774   -0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6370   -0.4236    0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906   -0.0938    0.0798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975    0.2367    1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3841    0.2401    2.2717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0803    0.5822    0.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8305   -0.5649    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2375    0.0425    0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2568    0.7741    1.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8919    0.8850    1.8368 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483   -1.8389    0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772   -2.5046   -0.5261 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1591   -2.4429    0.3575 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2797   -0.0363   -2.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6398    0.6505   -1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096   -0.6830   -1.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6547    0.2260    0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557    1.5347    0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7506   -0.3670    1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0247   -0.0920   -0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1158    1.4726    0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4827   -0.7648   -0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8420   -1.4260    0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0211   -0.7061   -0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3291    0.8094   -0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6973    1.7911    1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8710    0.1423    2.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7478    0.1671    2.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3429   -3.0872    1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  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
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 17 33  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  O   UNK     0       3.238  -5.510   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.571  -6.280   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.571  -7.820   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.905  -5.510   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.239  -6.280   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.572  -5.510   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       9.906  -6.280   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      11.240  -5.510   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.240  -3.970   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      12.573  -6.280   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.980  -5.654   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.011  -6.798   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.241  -8.132   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      12.734  -7.812   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       8.572  -3.970   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.906  -3.200   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       7.239  -3.200   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   10                                                       
CONECT   15    6   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0029016
HETATM    1  O1  UNL     1       3.442   2.498  -2.228  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.675   1.267  -2.178  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.880   0.794  -2.631  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.642   0.365  -1.632  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.676   0.477  -0.122  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.637  -0.424   0.503  1.00  0.00           C  
HETATM    7  N1  UNL     1       0.291  -0.094   0.080  1.00  0.00           N  
HETATM    8  C5  UNL     1      -0.697   0.237   1.033  1.00  0.00           C  
HETATM    9  O3  UNL     1      -0.384   0.240   2.272  1.00  0.00           O  
HETATM   10  C6  UNL     1      -2.080   0.582   0.705  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.830  -0.565   0.048  1.00  0.00           C  
HETATM   12  C8  UNL     1      -4.238   0.042   0.048  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.257   0.774   1.374  1.00  0.00           C  
HETATM   14  N2  UNL     1      -2.892   0.885   1.837  1.00  0.00           N  
HETATM   15  C10 UNL     1       1.948  -1.839   0.089  1.00  0.00           C  
HETATM   16  O4  UNL     1       1.077  -2.505  -0.526  1.00  0.00           O  
HETATM   17  O5  UNL     1       3.159  -2.443   0.358  1.00  0.00           O  
HETATM   18  H1  UNL     1       5.280  -0.036  -2.248  1.00  0.00           H  
HETATM   19  H2  UNL     1       1.640   0.650  -1.981  1.00  0.00           H  
HETATM   20  H3  UNL     1       2.910  -0.683  -1.921  1.00  0.00           H  
HETATM   21  H4  UNL     1       3.655   0.226   0.310  1.00  0.00           H  
HETATM   22  H5  UNL     1       2.456   1.535   0.141  1.00  0.00           H  
HETATM   23  H6  UNL     1       1.751  -0.367   1.594  1.00  0.00           H  
HETATM   24  H7  UNL     1       0.025  -0.092  -0.925  1.00  0.00           H  
HETATM   25  H8  UNL     1      -2.116   1.473   0.030  1.00  0.00           H  
HETATM   26  H9  UNL     1      -2.483  -0.765  -0.976  1.00  0.00           H  
HETATM   27  H10 UNL     1      -2.842  -1.426   0.712  1.00  0.00           H  
HETATM   28  H11 UNL     1      -5.021  -0.706  -0.062  1.00  0.00           H  
HETATM   29  H12 UNL     1      -4.329   0.809  -0.754  1.00  0.00           H  
HETATM   30  H13 UNL     1      -4.697   1.791   1.295  1.00  0.00           H  
HETATM   31  H14 UNL     1      -4.871   0.142   2.079  1.00  0.00           H  
HETATM   32  H15 UNL     1      -2.748   0.167   2.580  1.00  0.00           H  
HETATM   33  H16 UNL     1       3.343  -3.087   1.098  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7   15   23
CONECT    7    8   24
CONECT    8    9    9   10
CONECT   10   11   14   25
CONECT   11   12   26   27
CONECT   12   13   28   29
CONECT   13   14   30   31
CONECT   14   32
CONECT   15   16   16   17
CONECT   17   33
END

HMDB0029016
     RDKit          3D
Prolyl-Glutamate
 33 33  0  0  0  0  0  0  0  0999 V2000
    3.4421    2.4982   -2.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6747    1.2674   -2.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802    0.7939   -2.6309 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6424    0.3651   -1.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6762    0.4774   -0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6370   -0.4236    0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906   -0.0938    0.0798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975    0.2367    1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3841    0.2401    2.2717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0803    0.5822    0.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8305   -0.5649    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2375    0.0425    0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2568    0.7741    1.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8919    0.8850    1.8368 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483   -1.8389    0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772   -2.5046   -0.5261 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1591   -2.4429    0.3575 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2797   -0.0363   -2.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6398    0.6505   -1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096   -0.6830   -1.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6547    0.2260    0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557    1.5347    0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7506   -0.3670    1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0247   -0.0920   -0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1158    1.4726    0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4827   -0.7648   -0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8420   -1.4260    0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0211   -0.7061   -0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3291    0.8094   -0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6973    1.7911    1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8710    0.1423    2.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7478    0.1671    2.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3429   -3.0872    1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  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
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 17 33  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Prolyl-glutamic acid	Generator
L-Prolyl-L-glutamate	HMDB
p-e Dipeptide	HMDB
PE dipeptide	HMDB
Pro-glu	HMDB
Proline glutamate dipeptide	HMDB
Proline-glutamate dipeptide	HMDB
Prolylglutamate	HMDB
2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}pentanedioate	HMDB

Chemical Formula

C₁₀H₁₆N₂O₅

Average Molecular Weight

244.247

Monoisotopic Molecular Weight

244.105921623

IUPAC Name

2-[(pyrrolidin-2-yl)formamido]pentanedioic acid

Traditional Name

2-(pyrrolidin-2-ylformamido)pentanedioic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C10H16N2O5/c13-8(14)4-3-7(10(16)17)12-9(15)6-2-1-5-11-6/h6-7,11H,1-5H2,(H,12,15)(H,13,14)(H,16,17)

InChI Key

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

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

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-3.74	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	9.39 g/L	ALOGPS
logP	-2.5	ALOGPS
logP	-3.7	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	3.3	ChemAxon
pKa (Strongest Basic)	9.81	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.73 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	56.15 m³·mol⁻¹	ChemAxon
Polarizability	23.61 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]+	155.808	31661259
DarkChem	[M-H]-	151.093	31661259
DeepCCS	[M+H]+	147.073	30932474
DeepCCS	[M-H]-	144.676	30932474
DeepCCS	[M-2H]-	179.987	30932474
DeepCCS	[M+Na]+	155.37	30932474
AllCCS	[M+H]+	153.2	32859911
AllCCS	[M+H-H2O]+	149.8	32859911
AllCCS	[M+NH4]+	156.4	32859911
AllCCS	[M+Na]+	157.3	32859911
AllCCS	[M-H]-	153.8	32859911
AllCCS	[M+Na-2H]-	154.0	32859911
AllCCS	[M+HCOO]-	154.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Prolyl-Glutamate	OC(=O)CCC(NC(=O)C1CCCN1)C(O)=O	3605.0	Standard polar	33892256
Prolyl-Glutamate	OC(=O)CCC(NC(=O)C1CCCN1)C(O)=O	1985.3	Standard non polar	33892256
Prolyl-Glutamate	OC(=O)CCC(NC(=O)C1CCCN1)C(O)=O	2242.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Prolyl-Glutamate,1TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(NC(=O)C1CCCN1)C(=O)O	2281.5	Semi standard non polar	33892256
Prolyl-Glutamate,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1CCCN1	2297.5	Semi standard non polar	33892256
Prolyl-Glutamate,1TMS,isomer #3	C[Si](C)(C)N(C(=O)C1CCCN1)C(CCC(=O)O)C(=O)O	2298.2	Semi standard non polar	33892256
Prolyl-Glutamate,1TMS,isomer #4	C[Si](C)(C)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)O	2258.6	Semi standard non polar	33892256
Prolyl-Glutamate,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(NC(=O)C1CCCN1)C(=O)O[Si](C)(C)C	2299.9	Semi standard non polar	33892256
Prolyl-Glutamate,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1CCCN1)[Si](C)(C)C	2287.7	Semi standard non polar	33892256
Prolyl-Glutamate,2TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(NC(=O)C1CCCN1[Si](C)(C)C)C(=O)O	2299.1	Semi standard non polar	33892256
Prolyl-Glutamate,2TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1CCCN1)[Si](C)(C)C	2298.2	Semi standard non polar	33892256
Prolyl-Glutamate,2TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1CCCN1[Si](C)(C)C	2313.2	Semi standard non polar	33892256
Prolyl-Glutamate,2TMS,isomer #6	C[Si](C)(C)N1CCCC1C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C	2275.5	Semi standard non polar	33892256
Prolyl-Glutamate,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C	2247.8	Semi standard non polar	33892256
Prolyl-Glutamate,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C	2285.8	Standard non polar	33892256
Prolyl-Glutamate,3TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(NC(=O)C1CCCN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2288.3	Semi standard non polar	33892256
Prolyl-Glutamate,3TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(NC(=O)C1CCCN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2297.0	Standard non polar	33892256
Prolyl-Glutamate,3TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C	2291.4	Semi standard non polar	33892256
Prolyl-Glutamate,3TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C	2333.0	Standard non polar	33892256
Prolyl-Glutamate,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C	2315.7	Semi standard non polar	33892256
Prolyl-Glutamate,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C	2302.1	Standard non polar	33892256
Prolyl-Glutamate,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C	2301.0	Semi standard non polar	33892256
Prolyl-Glutamate,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C	2354.5	Standard non polar	33892256
Prolyl-Glutamate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1CCCN1)C(=O)O	2545.0	Semi standard non polar	33892256
Prolyl-Glutamate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1CCCN1	2562.4	Semi standard non polar	33892256
Prolyl-Glutamate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)C1CCCN1)C(CCC(=O)O)C(=O)O	2546.6	Semi standard non polar	33892256
Prolyl-Glutamate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)O	2518.8	Semi standard non polar	33892256
Prolyl-Glutamate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1CCCN1)C(=O)O[Si](C)(C)C(C)(C)C	2801.5	Semi standard non polar	33892256
Prolyl-Glutamate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1CCCN1)[Si](C)(C)C(C)(C)C	2774.1	Semi standard non polar	33892256
Prolyl-Glutamate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C)C(=O)O	2804.8	Semi standard non polar	33892256
Prolyl-Glutamate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1CCCN1)[Si](C)(C)C(C)(C)C	2762.3	Semi standard non polar	33892256
Prolyl-Glutamate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C	2813.4	Semi standard non polar	33892256
Prolyl-Glutamate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1CCCC1C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2767.6	Semi standard non polar	33892256
Prolyl-Glutamate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C(C)(C)C	2924.1	Semi standard non polar	33892256
Prolyl-Glutamate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C(C)(C)C	2858.1	Standard non polar	33892256
Prolyl-Glutamate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2989.4	Semi standard non polar	33892256
Prolyl-Glutamate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2871.4	Standard non polar	33892256
Prolyl-Glutamate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2998.1	Semi standard non polar	33892256
Prolyl-Glutamate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2870.2	Standard non polar	33892256
Prolyl-Glutamate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3000.2	Semi standard non polar	33892256
Prolyl-Glutamate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2846.7	Standard non polar	33892256
Prolyl-Glutamate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=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	3189.9	Semi standard non polar	33892256
Prolyl-Glutamate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=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	3073.7	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-Glutamate 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-Glutamate 10V, Positive-QTOF	splash10-004j-3390000000-d40fc245e65bbf70e4c2	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Glutamate 20V, Positive-QTOF	splash10-00di-9610000000-b7fd1e47ee0d03f2093a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Glutamate 40V, Positive-QTOF	splash10-00di-9100000000-867c4c5033785a214ae0	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Glutamate 10V, Negative-QTOF	splash10-0006-0390000000-6faed780fd756141ac7e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Glutamate 20V, Negative-QTOF	splash10-002b-1930000000-e257d5b360ba88bcfbca	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Glutamate 40V, Negative-QTOF	splash10-0uml-9600000000-57c2f8df1f48a02173f7	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Glutamate 10V, Negative-QTOF	splash10-0006-0290000000-dd402a7387e88fb18459	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Glutamate 20V, Negative-QTOF	splash10-0ufr-1900000000-273681f88e6a99044b12	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Glutamate 40V, Negative-QTOF	splash10-0ftf-9500000000-52b8872d66ad6fe3c029	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Glutamate 10V, Positive-QTOF	splash10-006t-9010000000-931605f46cc3d3d42ba6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Glutamate 20V, Positive-QTOF	splash10-00di-9100000000-a0c0578c2c43e26e2a55	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Glutamate 40V, Positive-QTOF	splash10-00dj-9000000000-bf417b3bbb8bae66bcde	2021-09-24	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

FDB112031

KNApSAcK ID

Not Available

Chemspider ID

2801159

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3563697

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

Not Available

Showing metabocard for Prolyl-Glutamate (HMDB0029016)

MOL for HMDB0029016 (Prolyl-Glutamate)

3D MOL for HMDB0029016 (Prolyl-Glutamate)

3D SDF for HMDB0029016 (Prolyl-Glutamate)

3D-SDF for HMDB0029016 (Prolyl-Glutamate)

PDB for HMDB0029016 (Prolyl-Glutamate)

3D PDB for HMDB0029016 (Prolyl-Glutamate)

SMILES for HMDB0029016 (Prolyl-Glutamate)

INCHI for HMDB0029016 (Prolyl-Glutamate)

Structure for HMDB0029016 (Prolyl-Glutamate)

3D Structure for HMDB0029016 (Prolyl-Glutamate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra