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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:03:24 UTC

Update Date

2022-09-22 18:35:08 UTC

HMDB ID

HMDB0029027

Secondary Accession Numbers

HMDB29027

Metabolite Identification

Common Name

Prolyl-Threonine

Description

Prolyl-Threonine is a dipeptide composed of proline and threonine. 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

HMDB0029027
     RDKit          3D
Prolyl-Threonine
 31 31  0  0  0  0  0  0  0  0999 V2000
   -3.9039   -0.7177    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5351   -0.6156   -0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750   -1.7595   -0.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7907    0.5386    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4810    0.6304   -0.4286 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6830    0.4348    0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5649    0.1882    1.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0464    0.5204   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2351   -0.6054   -1.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7386   -0.7662   -1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0369   -0.5713    0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276    0.2919    0.8425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5503    1.7995   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0318    2.7579   -0.6445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8316    1.9032    0.4755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8919   -0.3360    1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5948   -0.0873   -0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2537   -1.7699    0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5853   -0.3840   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3162   -2.4864    0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7104    0.3183    1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535    0.8339   -1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1497    1.4986   -0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7937   -1.5110   -0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371   -0.3594   -2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0298   -1.8039   -1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2590   -0.0158   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0698   -0.1983    0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9479   -1.5776    0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3811    1.1451    1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1955    2.7045    0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  4 13  1  0
 13 14  2  0
 13 15  1  0
 12  8  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 15 31  1  0
M  END


  Mrv1652304062014092D          

 15 15  0  0  0  0            999 V2000
    3.2755    0.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610    0.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    0.4389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610   -0.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465   -1.2111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465   -2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610   -2.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321   -2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458   -3.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389   -3.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1736   -2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3784   -2.1130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755   -2.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899   -0.7986    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  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
  8 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029027

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N2O4/c1-5(12)7(9(14)15)11-8(13)6-3-2-4-10-6/h5-7,10,12H,2-4H2,1H3,(H,11,13)(H,14,15)

> <INCHI_KEY>
GVUVRRPYYDHHGK-UHFFFAOYSA-N

> <FORMULA>
C9H16N2O4

> <MOLECULAR_WEIGHT>
216.2343

> <EXACT_MASS>
216.11100701

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
21.39953730741772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-2-[(pyrrolidin-2-yl)formamido]butanoic acid

> <ALOGPS_LOGP>
-2.84

> <JCHEM_LOGP>
-3.736167370547719

> <ALOGPS_LOGS>
-0.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.758834617489523

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5773988532435177

> <JCHEM_PKA_STRONGEST_BASIC>
9.803174926895377

> <JCHEM_POLAR_SURFACE_AREA>
98.66

> <JCHEM_REFRACTIVITY>
51.324200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.64e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-2-(pyrrolidin-2-ylformamido)butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029027
     RDKit          3D
Prolyl-Threonine
 31 31  0  0  0  0  0  0  0  0999 V2000
   -3.9039   -0.7177    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5351   -0.6156   -0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750   -1.7595   -0.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7907    0.5386    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4810    0.6304   -0.4286 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6830    0.4348    0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5649    0.1882    1.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0464    0.5204   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2351   -0.6054   -1.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7386   -0.7662   -1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0369   -0.5713    0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276    0.2919    0.8425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5503    1.7995   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0318    2.7579   -0.6445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8316    1.9032    0.4755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8919   -0.3360    1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5948   -0.0873   -0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2537   -1.7699    0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5853   -0.3840   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3162   -2.4864    0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7104    0.3183    1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535    0.8339   -1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1497    1.4986   -0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7937   -1.5110   -0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371   -0.3594   -2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0298   -1.8039   -1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2590   -0.0158   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0698   -0.1983    0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9479   -1.5776    0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3811    1.1451    1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1955    2.7045    0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  4 13  1  0
 13 14  2  0
 13 15  1  0
 12  8  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 15 31  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0       6.114   0.819   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.781   0.049   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.447   0.819   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.781  -1.491   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       3.447  -2.261   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       3.447  -3.801   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.781  -4.571   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.113  -4.571   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.952  -6.102   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.446  -6.422   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.324  -5.089   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.706  -3.944   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       6.114  -2.261   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.114  -3.801   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       7.448  -1.491   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    8                                                       
CONECT   13    4   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0029027
HETATM    1  C1  UNL     1      -3.904  -0.718   0.113  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.535  -0.616  -0.500  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.775  -1.760  -0.257  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.791   0.539   0.168  1.00  0.00           C  
HETATM    5  N1  UNL     1      -0.481   0.630  -0.429  1.00  0.00           N  
HETATM    6  C4  UNL     1       0.683   0.435   0.402  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.565   0.188   1.626  1.00  0.00           O  
HETATM    8  C5  UNL     1       2.046   0.520  -0.170  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.235  -0.605  -1.184  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.739  -0.766  -1.162  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.037  -0.571   0.311  1.00  0.00           C  
HETATM   12  N2  UNL     1       3.028   0.292   0.843  1.00  0.00           N  
HETATM   13  C9  UNL     1      -2.550   1.799  -0.028  1.00  0.00           C  
HETATM   14  O3  UNL     1      -2.032   2.758  -0.644  1.00  0.00           O  
HETATM   15  O4  UNL     1      -3.832   1.903   0.475  1.00  0.00           O  
HETATM   16  H1  UNL     1      -3.892  -0.336   1.143  1.00  0.00           H  
HETATM   17  H2  UNL     1      -4.595  -0.087  -0.489  1.00  0.00           H  
HETATM   18  H3  UNL     1      -4.254  -1.770   0.067  1.00  0.00           H  
HETATM   19  H4  UNL     1      -2.585  -0.384  -1.572  1.00  0.00           H  
HETATM   20  H5  UNL     1      -2.316  -2.486   0.132  1.00  0.00           H  
HETATM   21  H6  UNL     1      -1.710   0.318   1.238  1.00  0.00           H  
HETATM   22  H7  UNL     1      -0.354   0.834  -1.442  1.00  0.00           H  
HETATM   23  H8  UNL     1       2.150   1.499  -0.678  1.00  0.00           H  
HETATM   24  H9  UNL     1       1.794  -1.511  -0.727  1.00  0.00           H  
HETATM   25  H10 UNL     1       1.837  -0.359  -2.167  1.00  0.00           H  
HETATM   26  H11 UNL     1       4.030  -1.804  -1.451  1.00  0.00           H  
HETATM   27  H12 UNL     1       4.259  -0.016  -1.788  1.00  0.00           H  
HETATM   28  H13 UNL     1       5.070  -0.198   0.484  1.00  0.00           H  
HETATM   29  H14 UNL     1       3.948  -1.578   0.805  1.00  0.00           H  
HETATM   30  H15 UNL     1       3.381   1.145   1.307  1.00  0.00           H  
HETATM   31  H16 UNL     1      -4.195   2.704   0.952  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    4   19
CONECT    3   20
CONECT    4    5   13   21
CONECT    5    6   22
CONECT    6    7    7    8
CONECT    8    9   12   23
CONECT    9   10   24   25
CONECT   10   11   26   27
CONECT   11   12   28   29
CONECT   12   30
CONECT   13   14   14   15
CONECT   15   31
END

HMDB0029027
     RDKit          3D
Prolyl-Threonine
 31 31  0  0  0  0  0  0  0  0999 V2000
   -3.9039   -0.7177    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5351   -0.6156   -0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750   -1.7595   -0.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7907    0.5386    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4810    0.6304   -0.4286 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6830    0.4348    0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5649    0.1882    1.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0464    0.5204   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2351   -0.6054   -1.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7386   -0.7662   -1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0369   -0.5713    0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276    0.2919    0.8425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5503    1.7995   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0318    2.7579   -0.6445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8316    1.9032    0.4755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8919   -0.3360    1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5948   -0.0873   -0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2537   -1.7699    0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5853   -0.3840   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3162   -2.4864    0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7104    0.3183    1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535    0.8339   -1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1497    1.4986   -0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7937   -1.5110   -0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371   -0.3594   -2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0298   -1.8039   -1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2590   -0.0158   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0698   -0.1983    0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9479   -1.5776    0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3811    1.1451    1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1955    2.7045    0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  4 13  1  0
 13 14  2  0
 13 15  1  0
 12  8  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 15 31  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-Prolyl-L-threonine	HMDB
p-T Dipeptide	HMDB
Pro-THR	HMDB
Proline threonine dipeptide	HMDB
Proline-threonine dipeptide	HMDB
Prolylthreonine	HMDB
PT Dipeptide	HMDB
3-Hydroxy-2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}butanoate	HMDB

Chemical Formula

C₉H₁₆N₂O₄

Average Molecular Weight

216.2343

Monoisotopic Molecular Weight

216.11100701

IUPAC Name

3-hydroxy-2-[(pyrrolidin-2-yl)formamido]butanoic acid

Traditional Name

3-hydroxy-2-(pyrrolidin-2-ylformamido)butanoic acid

CAS Registry Number

Not Available

SMILES

CC(O)C(NC(=O)C1CCCN1)C(O)=O

InChI Identifier

InChI=1S/C9H16N2O4/c1-5(12)7(9(14)15)11-8(13)6-3-2-4-10-6/h5-7,10,12H,2-4H2,1H3,(H,11,13)(H,14,15)

InChI Key

GVUVRRPYYDHHGK-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
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Beta-hydroxy acid
Heterocyclic fatty acid
Hydroxy fatty acid
Short-chain hydroxy acid
Hydroxy acid
Fatty acyl
Fatty acid
Pyrrolidine
Secondary alcohol
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Amino acid
Organoheterocyclic compound
Secondary amine
Carboxylic acid
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Azacycle
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Carbonyl group
Organopnictogen compound
Organic oxide
Alcohol
Organonitrogen compound
Amine
Hydrocarbon derivative
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	26.4 g/L	ALOGPS
logP	-2.8	ALOGPS
logP	-3.7	ChemAxon
logS	-0.91	ALOGPS
pKa (Strongest Acidic)	3.58	ChemAxon
pKa (Strongest Basic)	9.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	98.66 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	51.32 m³·mol⁻¹	ChemAxon
Polarizability	21.4 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]+	151.314	31661259
DarkChem	[M-H]-	145.468	31661259
DeepCCS	[M+H]+	141.677	30932474
DeepCCS	[M-H]-	137.85	30932474
DeepCCS	[M-2H]-	175.166	30932474
DeepCCS	[M+Na]+	150.704	30932474
AllCCS	[M+H]+	148.3	32859911
AllCCS	[M+H-H2O]+	144.6	32859911
AllCCS	[M+NH4]+	151.8	32859911
AllCCS	[M+Na]+	152.7	32859911
AllCCS	[M-H]-	146.6	32859911
AllCCS	[M+Na-2H]-	147.1	32859911
AllCCS	[M+HCOO]-	147.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Prolyl-Threonine	CC(O)C(NC(=O)C1CCCN1)C(O)=O	3085.6	Standard polar	33892256
Prolyl-Threonine	CC(O)C(NC(=O)C1CCCN1)C(O)=O	1829.0	Standard non polar	33892256
Prolyl-Threonine	CC(O)C(NC(=O)C1CCCN1)C(O)=O	1966.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Prolyl-Threonine,1TMS,isomer #1	CC(O[Si](C)(C)C)C(NC(=O)C1CCCN1)C(=O)O	1939.5	Semi standard non polar	33892256
Prolyl-Threonine,1TMS,isomer #2	CC(O)C(NC(=O)C1CCCN1)C(=O)O[Si](C)(C)C	1939.3	Semi standard non polar	33892256
Prolyl-Threonine,1TMS,isomer #3	CC(O)C(C(=O)O)N(C(=O)C1CCCN1)[Si](C)(C)C	1929.1	Semi standard non polar	33892256
Prolyl-Threonine,1TMS,isomer #4	CC(O)C(NC(=O)C1CCCN1[Si](C)(C)C)C(=O)O	1958.9	Semi standard non polar	33892256
Prolyl-Threonine,2TMS,isomer #1	CC(O[Si](C)(C)C)C(NC(=O)C1CCCN1)C(=O)O[Si](C)(C)C	1983.9	Semi standard non polar	33892256
Prolyl-Threonine,2TMS,isomer #2	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)C1CCCN1)[Si](C)(C)C	1969.1	Semi standard non polar	33892256
Prolyl-Threonine,2TMS,isomer #3	CC(O[Si](C)(C)C)C(NC(=O)C1CCCN1[Si](C)(C)C)C(=O)O	2011.7	Semi standard non polar	33892256
Prolyl-Threonine,2TMS,isomer #4	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C	1933.9	Semi standard non polar	33892256
Prolyl-Threonine,2TMS,isomer #5	CC(O)C(NC(=O)C1CCCN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	1972.6	Semi standard non polar	33892256
Prolyl-Threonine,2TMS,isomer #6	CC(O)C(C(=O)O)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C	1937.7	Semi standard non polar	33892256
Prolyl-Threonine,3TMS,isomer #1	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C	1963.9	Semi standard non polar	33892256
Prolyl-Threonine,3TMS,isomer #1	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C	2044.2	Standard non polar	33892256
Prolyl-Threonine,3TMS,isomer #2	CC(O[Si](C)(C)C)C(NC(=O)C1CCCN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2025.9	Semi standard non polar	33892256
Prolyl-Threonine,3TMS,isomer #2	CC(O[Si](C)(C)C)C(NC(=O)C1CCCN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2055.8	Standard non polar	33892256
Prolyl-Threonine,3TMS,isomer #3	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C	2026.5	Semi standard non polar	33892256
Prolyl-Threonine,3TMS,isomer #3	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C	2066.2	Standard non polar	33892256
Prolyl-Threonine,3TMS,isomer #4	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C	1989.6	Semi standard non polar	33892256
Prolyl-Threonine,3TMS,isomer #4	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C	2053.0	Standard non polar	33892256
Prolyl-Threonine,4TMS,isomer #1	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C	2086.7	Semi standard non polar	33892256
Prolyl-Threonine,4TMS,isomer #1	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C	2131.9	Standard non polar	33892256
Prolyl-Threonine,1TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C1CCCN1)C(=O)O	2210.5	Semi standard non polar	33892256
Prolyl-Threonine,1TBDMS,isomer #2	CC(O)C(NC(=O)C1CCCN1)C(=O)O[Si](C)(C)C(C)(C)C	2216.3	Semi standard non polar	33892256
Prolyl-Threonine,1TBDMS,isomer #3	CC(O)C(C(=O)O)N(C(=O)C1CCCN1)[Si](C)(C)C(C)(C)C	2183.5	Semi standard non polar	33892256
Prolyl-Threonine,1TBDMS,isomer #4	CC(O)C(NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C)C(=O)O	2223.2	Semi standard non polar	33892256
Prolyl-Threonine,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C1CCCN1)C(=O)O[Si](C)(C)C(C)(C)C	2457.7	Semi standard non polar	33892256
Prolyl-Threonine,2TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)C1CCCN1)[Si](C)(C)C(C)(C)C	2437.1	Semi standard non polar	33892256
Prolyl-Threonine,2TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C)C(=O)O	2502.6	Semi standard non polar	33892256
Prolyl-Threonine,2TBDMS,isomer #4	CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C(C)(C)C	2407.1	Semi standard non polar	33892256
Prolyl-Threonine,2TBDMS,isomer #5	CC(O)C(NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2478.9	Semi standard non polar	33892256
Prolyl-Threonine,2TBDMS,isomer #6	CC(O)C(C(=O)O)N(C(=O)C1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2433.1	Semi standard non polar	33892256
Prolyl-Threonine,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C(C)(C)C	2629.8	Semi standard non polar	33892256
Prolyl-Threonine,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C(C)(C)C	2632.4	Standard non polar	33892256
Prolyl-Threonine,3TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2720.6	Semi standard non polar	33892256
Prolyl-Threonine,3TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2640.4	Standard non polar	33892256
Prolyl-Threonine,3TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)C1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2719.9	Semi standard non polar	33892256
Prolyl-Threonine,3TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)C1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2643.3	Standard non polar	33892256
Prolyl-Threonine,3TBDMS,isomer #4	CC(O)C(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	2672.1	Semi standard non polar	33892256
Prolyl-Threonine,3TBDMS,isomer #4	CC(O)C(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	2635.2	Standard non polar	33892256
Prolyl-Threonine,4TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(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	2926.6	Semi standard non polar	33892256
Prolyl-Threonine,4TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(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	2873.8	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-Threonine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dm-9200000000-5f9077954e597b21a3a7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prolyl-Threonine GC-MS (2 TMS) - 70eV, Positive	splash10-006x-4911000000-ed4fec6f808a68bcd40c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prolyl-Threonine 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-Threonine 10V, Positive-QTOF	splash10-0002-3920000000-1d2f8c8952e89bba5243	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Threonine 20V, Positive-QTOF	splash10-00di-9500000000-ebf0142a875cfc5e95f9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Threonine 40V, Positive-QTOF	splash10-00di-9000000000-2bc90d1d51598ab3cce4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Threonine 10V, Negative-QTOF	splash10-01b9-0940000000-1442f3ea95318e52b3c8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Threonine 20V, Negative-QTOF	splash10-0fka-1900000000-e1135d7428aba16cf547	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Threonine 40V, Negative-QTOF	splash10-00dl-9300000000-0d6a6bed1948e7e13627	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Threonine 10V, Positive-QTOF	splash10-006t-9000000000-b9e20492fa0fafeb68c5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Threonine 20V, Positive-QTOF	splash10-00di-9000000000-74f8c61ba86b4c86fa97	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Threonine 40V, Positive-QTOF	splash10-00di-9000000000-e7d509e10dd817033a4e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Threonine 10V, Negative-QTOF	splash10-014i-0490000000-ccc552d05e227c653905	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Threonine 20V, Negative-QTOF	splash10-0fr2-9400000000-3084beac137c42e69a86	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Threonine 40V, Negative-QTOF	splash10-014m-9000000000-e261dca8686c03d39eb2	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details

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

FDB112035

KNApSAcK ID

Not Available

Chemspider ID

16568368

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18218237

PDB ID

Not Available

ChEBI ID

173620

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

Hara Y, Kanagawa M, Kunz S, Yoshida-Moriguchi T, Satz JS, Kobayashi YM, Zhu Z, Burden SJ, Oldstone MB, Campbell KP: Like-acetylglucosaminyltransferase (LARGE)-dependent modification of dystroglycan at Thr-317/319 is required for laminin binding and arenavirus infection. Proc Natl Acad Sci U S A. 2011 Oct 18;108(42):17426-31. doi: 10.1073/pnas.1114836108. Epub 2011 Oct 10. [PubMed:21987822 ]
Kim Y, Song J, Mays CE, Titlow W, Yoon D, Ryou C: Changes in gene expression of kringle domain-containing proteins in murine brains and neuroblastoma cells infected by prions. Mol Cell Biochem. 2009 Aug;328(1-2):177-82. doi: 10.1007/s11010-009-0087-4. Epub 2009 Mar 26. [PubMed:19322640 ]

Showing metabocard for Prolyl-Threonine (HMDB0029027)

MOL for HMDB0029027 (Prolyl-Threonine)

3D MOL for HMDB0029027 (Prolyl-Threonine)

3D SDF for HMDB0029027 (Prolyl-Threonine)

3D-SDF for HMDB0029027 (Prolyl-Threonine)

PDB for HMDB0029027 (Prolyl-Threonine)

3D PDB for HMDB0029027 (Prolyl-Threonine)

SMILES for HMDB0029027 (Prolyl-Threonine)

INCHI for HMDB0029027 (Prolyl-Threonine)

Structure for HMDB0029027 (Prolyl-Threonine)

3D Structure for HMDB0029027 (Prolyl-Threonine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra