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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:03:23 UTC

Update Date

2021-09-14 15:46:37 UTC

HMDB ID

HMDB0029022

Secondary Accession Numbers

HMDB29022

Metabolite Identification

Common Name

Prolyl-Lysine

Description

Prolyl-Lysine is a dipeptide composed of proline and lysine. 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

HMDB0029022
     RDKit          3D
Prolyl-Lysine
 38 38  0  0  0  0  0  0  0  0999 V2000
    5.2112    1.6757    1.5298 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2913    1.2613    0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3071    0.2895    1.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934   -0.1891    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3431   -1.1286    0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791   -1.6630   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938   -0.5646   -0.6327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9091   -0.6270   -0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4752   -1.5924   -0.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6834    0.5283   -1.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8099    1.6297   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2847    1.6614    0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7494    0.3060   -0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0395    0.1463   -1.4609 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8225   -2.5290   -1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6918   -2.3857   -2.3900 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5785   -3.6495   -0.7583 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9814    1.2223    2.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1100    2.7214    1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8775    0.8238   -0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7332    2.1537    0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8961   -0.5788    1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520    0.8166    2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8795   -0.7310   -0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799    0.6953   -0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8120   -0.4900    1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217   -1.9452    1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4059   -2.3062    0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019    0.2379   -1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1147    0.9263   -1.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5372    2.6360   -0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2285    1.3697    0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4244    1.8003    1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8163    2.4594   -0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8550    0.2708   -0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4310   -0.4317    0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0376   -0.8764   -1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6322   -3.9435    0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 17 38  1  0
M  END


  Mrv1652304062014082D          

 17 17  0  0  0  0            999 V2000
    3.5108   -4.3205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9398   -4.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6542   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3687   -4.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0832   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7976   -4.3205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5121   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5121   -3.0830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2266   -4.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9803   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5323   -4.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1198   -5.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3128   -5.1410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0832   -3.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7976   -2.6705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3687   -2.6705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  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
 10 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029022

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H21N3O3/c12-6-2-1-4-9(11(16)17)14-10(15)8-5-3-7-13-8/h8-9,13H,1-7,12H2,(H,14,15)(H,16,17)

> <INCHI_KEY>
RVQDZELMXZRSSI-UHFFFAOYSA-N

> <FORMULA>
C11H21N3O3

> <MOLECULAR_WEIGHT>
243.3027

> <EXACT_MASS>
243.158291553

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
26.439381844030386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-2-[(pyrrolidin-2-yl)formamido]hexanoic acid

> <ALOGPS_LOGP>
-2.48

> <JCHEM_LOGP>
-3.3469290154453026

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.857329321257978

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8215197484344055

> <JCHEM_PKA_STRONGEST_BASIC>
10.351716065925554

> <JCHEM_POLAR_SURFACE_AREA>
104.44999999999999

> <JCHEM_REFRACTIVITY>
62.67390000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-amino-2-(pyrrolidin-2-ylformamido)hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029022
     RDKit          3D
Prolyl-Lysine
 38 38  0  0  0  0  0  0  0  0999 V2000
    5.2112    1.6757    1.5298 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2913    1.2613    0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3071    0.2895    1.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934   -0.1891    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3431   -1.1286    0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791   -1.6630   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938   -0.5646   -0.6327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9091   -0.6270   -0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4752   -1.5924   -0.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6834    0.5283   -1.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8099    1.6297   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2847    1.6614    0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7494    0.3060   -0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0395    0.1463   -1.4609 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8225   -2.5290   -1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6918   -2.3857   -2.3900 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5785   -3.6495   -0.7583 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9814    1.2223    2.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1100    2.7214    1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8775    0.8238   -0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7332    2.1537    0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8961   -0.5788    1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520    0.8166    2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8795   -0.7310   -0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799    0.6953   -0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8120   -0.4900    1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217   -1.9452    1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4059   -2.3062    0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019    0.2379   -1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1147    0.9263   -1.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5372    2.6360   -0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2285    1.3697    0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4244    1.8003    1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8163    2.4594   -0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8550    0.2708   -0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4310   -0.4317    0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0376   -0.8764   -1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6322   -3.9435    0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 17 38  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       6.553  -8.065   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       7.887  -7.295   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.221  -8.065   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.555  -7.295   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.888  -8.065   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.222  -7.295   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      14.556  -8.065   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      15.889  -7.295   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      15.889  -5.755   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      17.223  -8.065   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.630  -7.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.660  -8.583   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.890  -9.917   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      17.384  -9.597   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      13.222  -5.755   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      14.556  -4.985   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      11.888  -4.985   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    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    HMDB0029022
HETATM    1  N1  UNL     1       5.211   1.676   1.530  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.291   1.261   0.501  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.307   0.289   1.129  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.293  -0.189   0.112  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.343  -1.129   0.824  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.279  -1.663  -0.099  1.00  0.00           C  
HETATM    7  N2  UNL     1      -0.494  -0.565  -0.633  1.00  0.00           N  
HETATM    8  C6  UNL     1      -1.909  -0.627  -0.563  1.00  0.00           C  
HETATM    9  O1  UNL     1      -2.475  -1.592  -0.069  1.00  0.00           O  
HETATM   10  C7  UNL     1      -2.683   0.528  -1.123  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.810   1.630  -0.082  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.285   1.661   0.266  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.749   0.306  -0.205  1.00  0.00           C  
HETATM   14  N3  UNL     1      -4.039   0.146  -1.461  1.00  0.00           N  
HETATM   15  C11 UNL     1       0.823  -2.529  -1.173  1.00  0.00           C  
HETATM   16  O2  UNL     1       0.692  -2.386  -2.390  1.00  0.00           O  
HETATM   17  O3  UNL     1       1.578  -3.650  -0.758  1.00  0.00           O  
HETATM   18  H1  UNL     1       4.981   1.222   2.438  1.00  0.00           H  
HETATM   19  H2  UNL     1       5.110   2.721   1.722  1.00  0.00           H  
HETATM   20  H3  UNL     1       4.877   0.824  -0.329  1.00  0.00           H  
HETATM   21  H4  UNL     1       3.733   2.154   0.158  1.00  0.00           H  
HETATM   22  H5  UNL     1       3.896  -0.579   1.513  1.00  0.00           H  
HETATM   23  H6  UNL     1       2.852   0.817   2.004  1.00  0.00           H  
HETATM   24  H7  UNL     1       2.880  -0.731  -0.673  1.00  0.00           H  
HETATM   25  H8  UNL     1       1.780   0.695  -0.285  1.00  0.00           H  
HETATM   26  H9  UNL     1       0.812  -0.490   1.569  1.00  0.00           H  
HETATM   27  H10 UNL     1       1.922  -1.945   1.293  1.00  0.00           H  
HETATM   28  H11 UNL     1      -0.406  -2.306   0.485  1.00  0.00           H  
HETATM   29  H12 UNL     1       0.002   0.238  -1.055  1.00  0.00           H  
HETATM   30  H13 UNL     1      -2.115   0.926  -1.986  1.00  0.00           H  
HETATM   31  H14 UNL     1      -2.537   2.636  -0.477  1.00  0.00           H  
HETATM   32  H15 UNL     1      -2.229   1.370   0.837  1.00  0.00           H  
HETATM   33  H16 UNL     1      -4.424   1.800   1.359  1.00  0.00           H  
HETATM   34  H17 UNL     1      -4.816   2.459  -0.321  1.00  0.00           H  
HETATM   35  H18 UNL     1      -5.855   0.271  -0.368  1.00  0.00           H  
HETATM   36  H19 UNL     1      -4.431  -0.432   0.562  1.00  0.00           H  
HETATM   37  H20 UNL     1      -4.038  -0.876  -1.655  1.00  0.00           H  
HETATM   38  H21 UNL     1       1.632  -3.943   0.203  1.00  0.00           H  
CONECT    1    2   18   19
CONECT    2    3   20   21
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7   15   28
CONECT    7    8   29
CONECT    8    9    9   10
CONECT   10   11   14   30
CONECT   11   12   31   32
CONECT   12   13   33   34
CONECT   13   14   35   36
CONECT   14   37
CONECT   15   16   16   17
CONECT   17   38
END

HMDB0029022
     RDKit          3D
Prolyl-Lysine
 38 38  0  0  0  0  0  0  0  0999 V2000
    5.2112    1.6757    1.5298 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2913    1.2613    0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3071    0.2895    1.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934   -0.1891    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3431   -1.1286    0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791   -1.6630   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938   -0.5646   -0.6327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9091   -0.6270   -0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4752   -1.5924   -0.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6834    0.5283   -1.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8099    1.6297   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2847    1.6614    0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7494    0.3060   -0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0395    0.1463   -1.4609 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8225   -2.5290   -1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6918   -2.3857   -2.3900 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5785   -3.6495   -0.7583 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9814    1.2223    2.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1100    2.7214    1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8775    0.8238   -0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7332    2.1537    0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8961   -0.5788    1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520    0.8166    2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8795   -0.7310   -0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799    0.6953   -0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8120   -0.4900    1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217   -1.9452    1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4059   -2.3062    0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019    0.2379   -1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1147    0.9263   -1.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5372    2.6360   -0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2285    1.3697    0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4244    1.8003    1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8163    2.4594   -0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8550    0.2708   -0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4310   -0.4317    0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0376   -0.8764   -1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6322   -3.9435    0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 17 38  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-Prolyl-L-lysine	HMDB
p-K Dipeptide	HMDB
PK Dipeptide	HMDB
Pro-lys	HMDB
Proline lysine dipeptide	HMDB
Proline-lysine dipeptide	HMDB
Prolyllysine	HMDB
6-Amino-2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}hexanoate	HMDB

Chemical Formula

C₁₁H₂₁N₃O₃

Average Molecular Weight

243.3027

Monoisotopic Molecular Weight

243.158291553

IUPAC Name

6-amino-2-[(pyrrolidin-2-yl)formamido]hexanoic acid

Traditional Name

6-amino-2-(pyrrolidin-2-ylformamido)hexanoic acid

CAS Registry Number

Not Available

SMILES

NCCCCC(NC(=O)C1CCCN1)C(O)=O

InChI Identifier

InChI=1S/C11H21N3O3/c12-6-2-1-4-9(11(16)17)14-10(15)8-5-3-7-13-8/h8-9,13H,1-7,12H2,(H,14,15)(H,16,17)

InChI Key

RVQDZELMXZRSSI-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
Proline or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Alpha-amino acid or derivatives
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Medium-chain fatty acid
Amino fatty acid
Heterocyclic fatty acid
Fatty acid
Fatty acyl
Pyrrolidine
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Amino acid
Carboxylic acid
Secondary aliphatic amine
Azacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Secondary amine
Primary aliphatic amine
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Amine
Organopnictogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Primary amine
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	-3.36	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	6.53 g/L	ALOGPS
logP	-2.5	ALOGPS
logP	-3.3	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	3.82	ChemAxon
pKa (Strongest Basic)	10.35	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	104.45 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	62.67 m³·mol⁻¹	ChemAxon
Polarizability	26.44 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]+	158.811	31661259
DarkChem	[M-H]-	153.789	31661259
DeepCCS	[M+H]+	156.365	30932474
DeepCCS	[M-H]-	152.349	30932474
DeepCCS	[M-2H]-	189.485	30932474
DeepCCS	[M+Na]+	165.275	30932474
AllCCS	[M+H]+	154.3	32859911
AllCCS	[M+H-H2O]+	150.9	32859911
AllCCS	[M+NH4]+	157.4	32859911
AllCCS	[M+Na]+	158.3	32859911
AllCCS	[M-H]-	158.1	32859911
AllCCS	[M+Na-2H]-	158.3	32859911
AllCCS	[M+HCOO]-	158.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Prolyl-Lysine	NCCCCC(NC(=O)C1CCCN1)C(O)=O	3273.5	Standard polar	33892256
Prolyl-Lysine	NCCCCC(NC(=O)C1CCCN1)C(O)=O	2248.7	Standard non polar	33892256
Prolyl-Lysine	NCCCCC(NC(=O)C1CCCN1)C(O)=O	2188.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Prolyl-Lysine,1TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCN)NC(=O)C1CCCN1	2252.5	Semi standard non polar	33892256
Prolyl-Lysine,1TMS,isomer #2	C[Si](C)(C)NCCCCC(NC(=O)C1CCCN1)C(=O)O	2406.2	Semi standard non polar	33892256
Prolyl-Lysine,1TMS,isomer #3	C[Si](C)(C)N(C(=O)C1CCCN1)C(CCCCN)C(=O)O	2236.2	Semi standard non polar	33892256
Prolyl-Lysine,1TMS,isomer #4	C[Si](C)(C)N1CCCC1C(=O)NC(CCCCN)C(=O)O	2287.1	Semi standard non polar	33892256
Prolyl-Lysine,2TMS,isomer #1	C[Si](C)(C)NCCCCC(NC(=O)C1CCCN1)C(=O)O[Si](C)(C)C	2400.0	Semi standard non polar	33892256
Prolyl-Lysine,2TMS,isomer #1	C[Si](C)(C)NCCCCC(NC(=O)C1CCCN1)C(=O)O[Si](C)(C)C	2351.6	Standard non polar	33892256
Prolyl-Lysine,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCCCN)N(C(=O)C1CCCN1)[Si](C)(C)C	2204.9	Semi standard non polar	33892256
Prolyl-Lysine,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCCCN)N(C(=O)C1CCCN1)[Si](C)(C)C	2358.3	Standard non polar	33892256
Prolyl-Lysine,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCCCN)NC(=O)C1CCCN1[Si](C)(C)C	2273.4	Semi standard non polar	33892256
Prolyl-Lysine,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCCCN)NC(=O)C1CCCN1[Si](C)(C)C	2370.8	Standard non polar	33892256
Prolyl-Lysine,2TMS,isomer #4	C[Si](C)(C)N(CCCCC(NC(=O)C1CCCN1)C(=O)O)[Si](C)(C)C	2588.2	Semi standard non polar	33892256
Prolyl-Lysine,2TMS,isomer #4	C[Si](C)(C)N(CCCCC(NC(=O)C1CCCN1)C(=O)O)[Si](C)(C)C	2469.6	Standard non polar	33892256
Prolyl-Lysine,2TMS,isomer #5	C[Si](C)(C)NCCCCC(C(=O)O)N(C(=O)C1CCCN1)[Si](C)(C)C	2348.2	Semi standard non polar	33892256
Prolyl-Lysine,2TMS,isomer #5	C[Si](C)(C)NCCCCC(C(=O)O)N(C(=O)C1CCCN1)[Si](C)(C)C	2412.8	Standard non polar	33892256
Prolyl-Lysine,2TMS,isomer #6	C[Si](C)(C)NCCCCC(NC(=O)C1CCCN1[Si](C)(C)C)C(=O)O	2433.8	Semi standard non polar	33892256
Prolyl-Lysine,2TMS,isomer #6	C[Si](C)(C)NCCCCC(NC(=O)C1CCCN1[Si](C)(C)C)C(=O)O	2454.8	Standard non polar	33892256
Prolyl-Lysine,2TMS,isomer #7	C[Si](C)(C)N1CCCC1C(=O)N(C(CCCCN)C(=O)O)[Si](C)(C)C	2239.7	Semi standard non polar	33892256
Prolyl-Lysine,2TMS,isomer #7	C[Si](C)(C)N1CCCC1C(=O)N(C(CCCCN)C(=O)O)[Si](C)(C)C	2345.5	Standard non polar	33892256
Prolyl-Lysine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1CCCN1	2547.6	Semi standard non polar	33892256
Prolyl-Lysine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1CCCN1	2454.5	Standard non polar	33892256
Prolyl-Lysine,3TMS,isomer #2	C[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C	2305.5	Semi standard non polar	33892256
Prolyl-Lysine,3TMS,isomer #2	C[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C	2457.5	Standard non polar	33892256
Prolyl-Lysine,3TMS,isomer #3	C[Si](C)(C)NCCCCC(NC(=O)C1CCCN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2380.7	Semi standard non polar	33892256
Prolyl-Lysine,3TMS,isomer #3	C[Si](C)(C)NCCCCC(NC(=O)C1CCCN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2474.6	Standard non polar	33892256
Prolyl-Lysine,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCCCN)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C	2277.9	Semi standard non polar	33892256
Prolyl-Lysine,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCCCN)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C	2422.5	Standard non polar	33892256
Prolyl-Lysine,3TMS,isomer #5	C[Si](C)(C)N(C(=O)C1CCCN1)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2501.0	Semi standard non polar	33892256
Prolyl-Lysine,3TMS,isomer #5	C[Si](C)(C)N(C(=O)C1CCCN1)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2518.5	Standard non polar	33892256
Prolyl-Lysine,3TMS,isomer #6	C[Si](C)(C)N1CCCC1C(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2580.6	Semi standard non polar	33892256
Prolyl-Lysine,3TMS,isomer #6	C[Si](C)(C)N1CCCC1C(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2571.6	Standard non polar	33892256
Prolyl-Lysine,3TMS,isomer #7	C[Si](C)(C)NCCCCC(C(=O)O)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C	2376.5	Semi standard non polar	33892256
Prolyl-Lysine,3TMS,isomer #7	C[Si](C)(C)NCCCCC(C(=O)O)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C	2490.7	Standard non polar	33892256
Prolyl-Lysine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C	2475.9	Semi standard non polar	33892256
Prolyl-Lysine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C	2547.0	Standard non polar	33892256
Prolyl-Lysine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1CCCN1[Si](C)(C)C	2550.6	Semi standard non polar	33892256
Prolyl-Lysine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1CCCN1[Si](C)(C)C	2585.1	Standard non polar	33892256
Prolyl-Lysine,4TMS,isomer #3	C[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C	2377.7	Semi standard non polar	33892256
Prolyl-Lysine,4TMS,isomer #3	C[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C	2527.9	Standard non polar	33892256
Prolyl-Lysine,4TMS,isomer #4	C[Si](C)(C)N1CCCC1C(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2568.0	Semi standard non polar	33892256
Prolyl-Lysine,4TMS,isomer #4	C[Si](C)(C)N1CCCC1C(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2598.6	Standard non polar	33892256
Prolyl-Lysine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C	2594.4	Semi standard non polar	33892256
Prolyl-Lysine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C	2618.3	Standard non polar	33892256
Prolyl-Lysine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)NC(=O)C1CCCN1	2514.7	Semi standard non polar	33892256
Prolyl-Lysine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCC(NC(=O)C1CCCN1)C(=O)O	2655.1	Semi standard non polar	33892256
Prolyl-Lysine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)C1CCCN1)C(CCCCN)C(=O)O	2498.9	Semi standard non polar	33892256
Prolyl-Lysine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCCC1C(=O)NC(CCCCN)C(=O)O	2555.1	Semi standard non polar	33892256
Prolyl-Lysine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCC(NC(=O)C1CCCN1)C(=O)O[Si](C)(C)C(C)(C)C	2890.0	Semi standard non polar	33892256
Prolyl-Lysine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCC(NC(=O)C1CCCN1)C(=O)O[Si](C)(C)C(C)(C)C	2734.5	Standard non polar	33892256
Prolyl-Lysine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)N(C(=O)C1CCCN1)[Si](C)(C)C(C)(C)C	2711.2	Semi standard non polar	33892256
Prolyl-Lysine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)N(C(=O)C1CCCN1)[Si](C)(C)C(C)(C)C	2731.6	Standard non polar	33892256
Prolyl-Lysine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C	2805.3	Semi standard non polar	33892256
Prolyl-Lysine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C	2755.8	Standard non polar	33892256
Prolyl-Lysine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCCCC(NC(=O)C1CCCN1)C(=O)O)[Si](C)(C)C(C)(C)C	3033.7	Semi standard non polar	33892256
Prolyl-Lysine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCCCC(NC(=O)C1CCCN1)C(=O)O)[Si](C)(C)C(C)(C)C	2832.3	Standard non polar	33892256
Prolyl-Lysine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O)N(C(=O)C1CCCN1)[Si](C)(C)C(C)(C)C	2861.2	Semi standard non polar	33892256
Prolyl-Lysine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O)N(C(=O)C1CCCN1)[Si](C)(C)C(C)(C)C	2769.1	Standard non polar	33892256
Prolyl-Lysine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCCC(NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C)C(=O)O	2961.3	Semi standard non polar	33892256
Prolyl-Lysine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCCC(NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C)C(=O)O	2814.0	Standard non polar	33892256
Prolyl-Lysine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N1CCCC1C(=O)N(C(CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C	2759.1	Semi standard non polar	33892256
Prolyl-Lysine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N1CCCC1C(=O)N(C(CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C	2715.9	Standard non polar	33892256
Prolyl-Lysine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C1CCCN1	3242.3	Semi standard non polar	33892256
Prolyl-Lysine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C1CCCN1	3028.4	Standard non polar	33892256
Prolyl-Lysine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C(C)(C)C	3015.9	Semi standard non polar	33892256
Prolyl-Lysine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C(C)(C)C	2993.5	Standard non polar	33892256
Prolyl-Lysine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCC(NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3133.7	Semi standard non polar	33892256
Prolyl-Lysine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCC(NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3015.5	Standard non polar	33892256
Prolyl-Lysine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)N(C(=O)C1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2997.2	Semi standard non polar	33892256
Prolyl-Lysine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)N(C(=O)C1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2962.0	Standard non polar	33892256
Prolyl-Lysine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C1CCCN1)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3187.9	Semi standard non polar	33892256
Prolyl-Lysine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C1CCCN1)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3050.1	Standard non polar	33892256
Prolyl-Lysine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1CCCC1C(=O)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3275.9	Semi standard non polar	33892256
Prolyl-Lysine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1CCCC1C(=O)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3101.3	Standard non polar	33892256
Prolyl-Lysine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O)N(C(=O)C1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3100.0	Semi standard non polar	33892256
Prolyl-Lysine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O)N(C(=O)C1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3000.8	Standard non polar	33892256
Prolyl-Lysine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([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	3388.1	Semi standard non polar	33892256
Prolyl-Lysine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([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	3246.8	Standard non polar	33892256
Prolyl-Lysine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C	3468.8	Semi standard non polar	33892256
Prolyl-Lysine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C	3276.7	Standard non polar	33892256
Prolyl-Lysine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCC(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	3298.0	Semi standard non polar	33892256
Prolyl-Lysine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCC(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	3199.1	Standard non polar	33892256
Prolyl-Lysine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCCC1C(=O)N(C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3435.4	Semi standard non polar	33892256
Prolyl-Lysine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCCC1C(=O)N(C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3262.4	Standard non polar	33892256
Prolyl-Lysine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([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	3656.0	Semi standard non polar	33892256
Prolyl-Lysine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([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	3429.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Prolyl-Lysine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ea-9200000000-fedf111c6c43c28cd7bb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prolyl-Lysine GC-MS (1 TMS) - 70eV, Positive	splash10-008c-9520000000-02129d871fae3f6ffa3f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prolyl-Lysine 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-Lysine 10V, Positive-QTOF	splash10-004m-4290000000-a903064008a256be5256	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Lysine 20V, Positive-QTOF	splash10-00di-9510000000-9ad3a3807c2e42813b6d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Lysine 40V, Positive-QTOF	splash10-00di-9000000000-82f0413b6b7bc17ffd77	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Lysine 10V, Negative-QTOF	splash10-0006-0390000000-2ebde9d1429c0afcce61	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Lysine 20V, Negative-QTOF	splash10-0002-2930000000-49ea6177c6061577c2ba	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Lysine 40V, Negative-QTOF	splash10-0095-9400000000-a8b76b617ce8e326eac2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Lysine 10V, Positive-QTOF	splash10-002f-2090000000-07867a999ef50b780abd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Lysine 20V, Positive-QTOF	splash10-0089-9630000000-473e7077edba50e25f37	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Lysine 40V, Positive-QTOF	splash10-00dj-9000000000-88a8e1d1742751c13c9d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Lysine 10V, Negative-QTOF	splash10-0006-0090000000-b829aa001075a37d3b2e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Lysine 20V, Negative-QTOF	splash10-0005-4940000000-f3c8f9237e2211b79729	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Lysine 40V, Negative-QTOF	splash10-00kf-9200000000-e3fa31376f7f5968ee78	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)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB112032

KNApSAcK ID

Not Available

Chemspider ID

10633575

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13653495

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

Chang JY, Alkan SS, Hilschmann N, Braun DG: Thrombin specificity. Selective cleavage of antibody light chains at the joints of variable with joining regions and joining with constant regions. Eur J Biochem. 1985 Sep 2;151(2):225-30. [PubMed:3928376 ]

Showing metabocard for Prolyl-Lysine (HMDB0029022)

MOL for HMDB0029022 (Prolyl-Lysine)

3D MOL for HMDB0029022 (Prolyl-Lysine)

3D SDF for HMDB0029022 (Prolyl-Lysine)

3D-SDF for HMDB0029022 (Prolyl-Lysine)

PDB for HMDB0029022 (Prolyl-Lysine)

3D PDB for HMDB0029022 (Prolyl-Lysine)

SMILES for HMDB0029022 (Prolyl-Lysine)

INCHI for HMDB0029022 (Prolyl-Lysine)

Structure for HMDB0029022 (Prolyl-Lysine)

3D Structure for HMDB0029022 (Prolyl-Lysine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra