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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 15:45:17 UTC

HMDB ID

HMDB0029019

Secondary Accession Numbers

HMDB29019

Metabolite Identification

Common Name

Prolyl-Histidine

Description

Prolyl-Histidine is a dipeptide composed of proline and histidine. 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

HMDB0029019
     RDKit          3D
Prolyl-Histidine
 34 35  0  0  0  0  0  0  0  0999 V2000
   -1.5743    0.0870   -3.7863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973   -0.0388   -2.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4566   -0.5674   -3.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2289    0.3804   -1.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4997   -0.3643   -1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0353   -0.0324    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4894    0.8506    1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2778    0.8866    2.1864 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2831    0.0196    1.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1437   -0.5434    0.7146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1841    0.1464   -0.5290 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8244    0.9425   -0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8775    2.0108   -1.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463    0.7551    0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -0.4441    1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1297   -0.7325    1.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0326    0.0562    0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1936    0.4435   -0.1983 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7560   -1.4739   -2.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808    1.4662   -1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2205   -0.1367   -1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2896   -1.4594   -1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6036    1.4620    1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0974   -0.2026    2.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8251   -1.2520    0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299    1.9343   -2.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944    1.6744    1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4388   -1.2907    0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0879   -0.2805    2.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175   -1.7982    1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2560   -0.3809    2.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462    0.9577    1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8947   -0.5568    0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1128   -0.3860   -0.8164 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  4 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 10  6  1  0
 18 14  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  9 24  1  0
 10 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
 15 29  1  0
 16 30  1  0
 16 31  1  0
 17 32  1  0
 17 33  1  0
 18 34  1  0
M  END

  Mrv1652304032018472D          

 18 19  0  0  0  0            999 V2000
    1.0747   -5.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297   -4.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497   -5.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0912   -1.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237   -0.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5037    0.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0912   -0.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6622   -3.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3767   -1.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6622   -2.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6622   -1.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787    0.7689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0052   -4.2856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586   -0.0157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3767   -2.5631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0522   -2.5631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0522   -1.7381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6622   -0.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  3  1  0  0  0  0
 13  8  1  0  0  0  0
 14  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  9  1  4  0  0  0
 15 10  2  0  0  0  0
 16 10  1  0  0  0  0
 17 11  2  0  0  0  0
 18 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029019

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C(CC1=CN=CN1)N=C(O)C1CCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N4O3/c16-10(8-2-1-3-13-8)15-9(11(17)18)4-7-5-12-6-14-7/h5-6,8-9,13H,1-4H2,(H,12,14)(H,15,16)(H,17,18)

> <INCHI_KEY>
BEPSGCXDIVACBU-UHFFFAOYSA-N

> <FORMULA>
C11H16N4O3

> <MOLECULAR_WEIGHT>
252.2697

> <EXACT_MASS>
252.122240398

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
24.923374471594872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-(1H-imidazol-5-yl)propanoic acid

> <ALOGPS_LOGP>
-1.28

> <JCHEM_LOGP>
-4.690817773801049

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.9632806317055698

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9625231938200782

> <JCHEM_PKA_STRONGEST_BASIC>
9.747131384249888

> <JCHEM_POLAR_SURFACE_AREA>
110.60000000000001

> <JCHEM_REFRACTIVITY>
63.445100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-(3H-imidazol-4-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029019
     RDKit          3D
Prolyl-Histidine
 34 35  0  0  0  0  0  0  0  0999 V2000
   -1.5743    0.0870   -3.7863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973   -0.0388   -2.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4566   -0.5674   -3.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2289    0.3804   -1.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4997   -0.3643   -1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0353   -0.0324    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4894    0.8506    1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2778    0.8866    2.1864 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2831    0.0196    1.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1437   -0.5434    0.7146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1841    0.1464   -0.5290 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8244    0.9425   -0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8775    2.0108   -1.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463    0.7551    0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -0.4441    1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1297   -0.7325    1.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0326    0.0562    0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1936    0.4435   -0.1983 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7560   -1.4739   -2.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808    1.4662   -1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2205   -0.1367   -1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2896   -1.4594   -1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6036    1.4620    1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0974   -0.2026    2.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8251   -1.2520    0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299    1.9343   -2.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944    1.6744    1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4388   -1.2907    0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0879   -0.2805    2.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175   -1.7982    1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2560   -0.3809    2.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462    0.9577    1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8947   -0.5568    0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1128   -0.3860   -0.8164 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  4 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 10  6  1  0
 18 14  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  9 24  1  0
 10 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
 15 29  1  0
 16 30  1  0
 16 31  1  0
 17 32  1  0
 17 33  1  0
 18 34  1  0
M  END

HEADER    PROTEIN                                 03-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-20         0                                  
HETATM    1  C   UNK     0       2.006  -9.464   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.482  -8.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.466  -9.464   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.904  -2.474   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.658  -0.029   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.674   1.435   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.904  -0.934   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.236  -7.094   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.570  -3.244   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.236  -5.554   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.236  -2.474   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       3.134   1.435   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      -0.010  -8.000   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       5.149  -0.029   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       2.570  -4.784   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0      -0.097  -4.784   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -0.097  -3.244   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.236  -0.934   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    8                                                       
CONECT    3    1   13                                                       
CONECT    4    7    9                                                       
CONECT    5    7   12                                                       
CONECT    6   12   14                                                       
CONECT    7    4    5   14                                                  
CONECT    8    2   10   13                                                  
CONECT    9    4   11   15                                                  
CONECT   10    8   15   16                                                  
CONECT   11    9   17   18                                                  
CONECT   12    5    6                                                       
CONECT   13    3    8                                                       
CONECT   14    6    7                                                       
CONECT   15    9   10                                                       
CONECT   16   10                                                            
CONECT   17   11                                                            
CONECT   18   11                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0029019
HETATM    1  O1  UNL     1      -1.574   0.087  -3.786  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.797  -0.039  -2.822  1.00  0.00           C  
HETATM    3  O2  UNL     1       0.457  -0.567  -3.019  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.229   0.380  -1.476  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.500  -0.364  -1.149  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.035  -0.032   0.175  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.489   0.851   1.069  1.00  0.00           C  
HETATM    8  N1  UNL     1      -3.278   0.887   2.186  1.00  0.00           N  
HETATM    9  C6  UNL     1      -4.283   0.020   1.935  1.00  0.00           C  
HETATM   10  N2  UNL     1      -4.144  -0.543   0.715  1.00  0.00           N  
HETATM   11  N3  UNL     1      -0.184   0.146  -0.529  1.00  0.00           N  
HETATM   12  C7  UNL     1       0.824   0.943  -0.488  1.00  0.00           C  
HETATM   13  O3  UNL     1       0.877   2.011  -1.363  1.00  0.00           O  
HETATM   14  C8  UNL     1       1.946   0.755   0.475  1.00  0.00           C  
HETATM   15  C9  UNL     1       1.736  -0.444   1.349  1.00  0.00           C  
HETATM   16  C10 UNL     1       3.130  -0.732   1.858  1.00  0.00           C  
HETATM   17  C11 UNL     1       4.033   0.056   0.932  1.00  0.00           C  
HETATM   18  N4  UNL     1       3.194   0.443  -0.198  1.00  0.00           N  
HETATM   19  H1  UNL     1       0.756  -1.474  -2.703  1.00  0.00           H  
HETATM   20  H2  UNL     1      -1.481   1.466  -1.432  1.00  0.00           H  
HETATM   21  H3  UNL     1      -3.220  -0.137  -1.981  1.00  0.00           H  
HETATM   22  H4  UNL     1      -2.290  -1.459  -1.230  1.00  0.00           H  
HETATM   23  H5  UNL     1      -1.604   1.462   1.010  1.00  0.00           H  
HETATM   24  H6  UNL     1      -5.097  -0.203   2.613  1.00  0.00           H  
HETATM   25  H7  UNL     1      -4.825  -1.252   0.322  1.00  0.00           H  
HETATM   26  H8  UNL     1       1.330   1.934  -2.283  1.00  0.00           H  
HETATM   27  H9  UNL     1       2.094   1.674   1.067  1.00  0.00           H  
HETATM   28  H10 UNL     1       1.439  -1.291   0.700  1.00  0.00           H  
HETATM   29  H11 UNL     1       1.088  -0.281   2.209  1.00  0.00           H  
HETATM   30  H12 UNL     1       3.417  -1.798   1.746  1.00  0.00           H  
HETATM   31  H13 UNL     1       3.256  -0.381   2.891  1.00  0.00           H  
HETATM   32  H14 UNL     1       4.446   0.958   1.457  1.00  0.00           H  
HETATM   33  H15 UNL     1       4.895  -0.557   0.570  1.00  0.00           H  
HETATM   34  H16 UNL     1       3.113  -0.386  -0.816  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   19
CONECT    4    5   11   20
CONECT    5    6   21   22
CONECT    6    7    7   10
CONECT    7    8   23
CONECT    8    9    9
CONECT    9   10   24
CONECT   10   25
CONECT   11   12   12
CONECT   12   13   14
CONECT   13   26
CONECT   14   15   18   27
CONECT   15   16   28   29
CONECT   16   17   30   31
CONECT   17   18   32   33
CONECT   18   34
END

HMDB0029019
     RDKit          3D
Prolyl-Histidine
 34 35  0  0  0  0  0  0  0  0999 V2000
   -1.5743    0.0870   -3.7863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973   -0.0388   -2.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4566   -0.5674   -3.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2289    0.3804   -1.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4997   -0.3643   -1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0353   -0.0324    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4894    0.8506    1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2778    0.8866    2.1864 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2831    0.0196    1.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1437   -0.5434    0.7146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1841    0.1464   -0.5290 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8244    0.9425   -0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8775    2.0108   -1.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463    0.7551    0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -0.4441    1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1297   -0.7325    1.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0326    0.0562    0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1936    0.4435   -0.1983 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7560   -1.4739   -2.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808    1.4662   -1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2205   -0.1367   -1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2896   -1.4594   -1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6036    1.4620    1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0974   -0.2026    2.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8251   -1.2520    0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299    1.9343   -2.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944    1.6744    1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4388   -1.2907    0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0879   -0.2805    2.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175   -1.7982    1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2560   -0.3809    2.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462    0.9577    1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8947   -0.5568    0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1128   -0.3860   -0.8164 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  4 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 10  6  1  0
 18 14  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  9 24  1  0
 10 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
 15 29  1  0
 16 30  1  0
 16 31  1  0
 17 32  1  0
 17 33  1  0
 18 34  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-Prolyl-L-histidine	HMDB
p-H Dipeptide	HMDB
PH Dipeptide	HMDB
Pro-his	HMDB
Proline histidine dipeptide	HMDB
Proline-histidine dipeptide	HMDB
Prolylhistidine	HMDB
2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-(1H-imidazol-5-yl)propanoate	HMDB

Chemical Formula

C₁₁H₁₆N₄O₃

Average Molecular Weight

252.2697

Monoisotopic Molecular Weight

252.122240398

IUPAC Name

2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-(1H-imidazol-5-yl)propanoic acid

Traditional Name

2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-(3H-imidazol-4-yl)propanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C(CC1=CN=CN1)N=C(O)C1CCCN1

InChI Identifier

InChI=1S/C11H16N4O3/c16-10(8-2-1-3-13-8)15-9(11(17)18)4-7-5-12-6-14-7/h5-6,8-9,13H,1-4H2,(H,12,14)(H,15,16)(H,17,18)

InChI Key

BEPSGCXDIVACBU-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
Histidine or derivatives
N-acyl-alpha amino acid or derivatives
Proline or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Alpha-amino acid or derivatives
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Imidazolyl carboxylic acid derivative
Azole
Pyrrolidine
Heteroaromatic compound
Imidazole
Carboxamide group
Secondary carboxylic acid amide
Amino acid
Amino acid or derivatives
Carboxylic acid
Secondary aliphatic amine
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Secondary amine
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Amine
Organopnictogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0029019)

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

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

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	-3.64	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.96 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-4.7	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	2.96	ChemAxon
pKa (Strongest Basic)	9.75	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	110.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	63.45 m³·mol⁻¹	ChemAxon
Polarizability	24.92 Å³	ChemAxon
Number of Rings	2	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]+	159.533	31661259
DarkChem	[M-H]-	156.637	31661259
DeepCCS	[M+H]+	150.908	30932474
DeepCCS	[M-H]-	148.513	30932474
DeepCCS	[M-2H]-	181.626	30932474
DeepCCS	[M+Na]+	156.854	30932474
AllCCS	[M+H]+	158.0	32859911
AllCCS	[M+H-H2O]+	154.3	32859911
AllCCS	[M+NH4]+	161.5	32859911
AllCCS	[M+Na]+	162.5	32859911
AllCCS	[M-H]-	157.9	32859911
AllCCS	[M+Na-2H]-	157.8	32859911
AllCCS	[M+HCOO]-	157.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Prolyl-Histidine	OC(=O)C(CC1=CN=CN1)N=C(O)C1CCCN1	3070.6	Standard polar	33892256
Prolyl-Histidine	OC(=O)C(CC1=CN=CN1)N=C(O)C1CCCN1	2282.0	Standard non polar	33892256
Prolyl-Histidine	OC(=O)C(CC1=CN=CN1)N=C(O)C1CCCN1	2660.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Prolyl-Histidine,1TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N=C(O)C1CCCN1	2494.8	Semi standard non polar	33892256
Prolyl-Histidine,1TMS,isomer #2	C[Si](C)(C)OC(=NC(CC1=CN=C[NH]1)C(=O)O)C1CCCN1	2487.6	Semi standard non polar	33892256
Prolyl-Histidine,1TMS,isomer #3	C[Si](C)(C)N1C=NC=C1CC(N=C(O)C1CCCN1)C(=O)O	2617.0	Semi standard non polar	33892256
Prolyl-Histidine,1TMS,isomer #4	C[Si](C)(C)N1CCCC1C(O)=NC(CC1=CN=C[NH]1)C(=O)O	2494.9	Semi standard non polar	33892256
Prolyl-Histidine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N=C(O[Si](C)(C)C)C1CCCN1	2465.4	Semi standard non polar	33892256
Prolyl-Histidine,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N=C(O)C1CCCN1	2567.9	Semi standard non polar	33892256
Prolyl-Histidine,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N=C(O)C1CCCN1[Si](C)(C)C	2507.4	Semi standard non polar	33892256
Prolyl-Histidine,2TMS,isomer #4	C[Si](C)(C)OC(=NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O)C1CCCN1	2535.1	Semi standard non polar	33892256
Prolyl-Histidine,2TMS,isomer #5	C[Si](C)(C)OC(=NC(CC1=CN=C[NH]1)C(=O)O)C1CCCN1[Si](C)(C)C	2500.6	Semi standard non polar	33892256
Prolyl-Histidine,2TMS,isomer #6	C[Si](C)(C)N1CCCC1C(O)=NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O	2596.5	Semi standard non polar	33892256
Prolyl-Histidine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N=C(O[Si](C)(C)C)C1CCCN1	2542.4	Semi standard non polar	33892256
Prolyl-Histidine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N=C(O[Si](C)(C)C)C1CCCN1	2358.2	Standard non polar	33892256
Prolyl-Histidine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N=C(O[Si](C)(C)C)C1CCCN1[Si](C)(C)C	2496.9	Semi standard non polar	33892256
Prolyl-Histidine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N=C(O[Si](C)(C)C)C1CCCN1[Si](C)(C)C	2357.2	Standard non polar	33892256
Prolyl-Histidine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N=C(O)C1CCCN1[Si](C)(C)C	2595.4	Semi standard non polar	33892256
Prolyl-Histidine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N=C(O)C1CCCN1[Si](C)(C)C	2441.6	Standard non polar	33892256
Prolyl-Histidine,3TMS,isomer #4	C[Si](C)(C)OC(=NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O)C1CCCN1[Si](C)(C)C	2596.7	Semi standard non polar	33892256
Prolyl-Histidine,3TMS,isomer #4	C[Si](C)(C)OC(=NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O)C1CCCN1[Si](C)(C)C	2433.2	Standard non polar	33892256
Prolyl-Histidine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N=C(O[Si](C)(C)C)C1CCCN1[Si](C)(C)C	2582.7	Semi standard non polar	33892256
Prolyl-Histidine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N=C(O[Si](C)(C)C)C1CCCN1[Si](C)(C)C	2447.0	Standard non polar	33892256
Prolyl-Histidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N=C(O)C1CCCN1	2731.3	Semi standard non polar	33892256
Prolyl-Histidine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=NC(CC1=CN=C[NH]1)C(=O)O)C1CCCN1	2733.0	Semi standard non polar	33892256
Prolyl-Histidine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C=NC=C1CC(N=C(O)C1CCCN1)C(=O)O	2859.6	Semi standard non polar	33892256
Prolyl-Histidine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCCC1C(O)=NC(CC1=CN=C[NH]1)C(=O)O	2721.4	Semi standard non polar	33892256
Prolyl-Histidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N=C(O[Si](C)(C)C(C)(C)C)C1CCCN1	2920.7	Semi standard non polar	33892256
Prolyl-Histidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N=C(O)C1CCCN1	3024.7	Semi standard non polar	33892256
Prolyl-Histidine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N=C(O)C1CCCN1[Si](C)(C)C(C)(C)C	2939.6	Semi standard non polar	33892256
Prolyl-Histidine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)C1CCCN1	3023.8	Semi standard non polar	33892256
Prolyl-Histidine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=NC(CC1=CN=C[NH]1)C(=O)O)C1CCCN1[Si](C)(C)C(C)(C)C	2934.5	Semi standard non polar	33892256
Prolyl-Histidine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1CCCC1C(O)=NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O	3045.9	Semi standard non polar	33892256
Prolyl-Histidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N=C(O[Si](C)(C)C(C)(C)C)C1CCCN1	3217.3	Semi standard non polar	33892256
Prolyl-Histidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N=C(O[Si](C)(C)C(C)(C)C)C1CCCN1	2903.3	Standard non polar	33892256
Prolyl-Histidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N=C(O[Si](C)(C)C(C)(C)C)C1CCCN1[Si](C)(C)C(C)(C)C	3134.8	Semi standard non polar	33892256
Prolyl-Histidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N=C(O[Si](C)(C)C(C)(C)C)C1CCCN1[Si](C)(C)C(C)(C)C	2871.7	Standard non polar	33892256
Prolyl-Histidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N=C(O)C1CCCN1[Si](C)(C)C(C)(C)C	3247.3	Semi standard non polar	33892256
Prolyl-Histidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N=C(O)C1CCCN1[Si](C)(C)C(C)(C)C	3032.3	Standard non polar	33892256
Prolyl-Histidine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)C1CCCN1[Si](C)(C)C(C)(C)C	3265.0	Semi standard non polar	33892256
Prolyl-Histidine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)C1CCCN1[Si](C)(C)C(C)(C)C	2943.1	Standard non polar	33892256
Prolyl-Histidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N=C(O[Si](C)(C)C(C)(C)C)C1CCCN1[Si](C)(C)C(C)(C)C	3429.9	Semi standard non polar	33892256
Prolyl-Histidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N=C(O[Si](C)(C)C(C)(C)C)C1CCCN1[Si](C)(C)C(C)(C)C	3117.7	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-Histidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9110000000-86ec5a4a94f57c695e13	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prolyl-Histidine GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9100000000-dc7defdedd4c1991a922	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prolyl-Histidine 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-Histidine 10V, Positive-QTOF	splash10-0zmr-4190000000-19d85d0311c887cd754d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Histidine 20V, Positive-QTOF	splash10-00di-9310000000-45a70627a897cf443fb4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Histidine 40V, Positive-QTOF	splash10-00di-9000000000-f4977c8a93a1c0cd2170	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Histidine 10V, Negative-QTOF	splash10-0udi-0190000000-d4cbf1299f86032979eb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Histidine 20V, Negative-QTOF	splash10-0w29-4980000000-5af4849f1550c8629681	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Histidine 40V, Negative-QTOF	splash10-006x-9300000000-936f042ad72f6de13a82	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Histidine 10V, Positive-QTOF	splash10-0udi-0090000000-78a372ead3abfa25fc0e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Histidine 20V, Positive-QTOF	splash10-0kmr-6970000000-bbcd34d5460f23e41b15	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Histidine 40V, Positive-QTOF	splash10-00dj-9200000000-918e17ba74a817a21d44	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Histidine 10V, Negative-QTOF	splash10-0udi-0090000000-0ccdbd2dcfb5ba0029c5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Histidine 20V, Negative-QTOF	splash10-0udi-7950000000-64b9ada2de6b103d30d6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Histidine 40V, Negative-QTOF	splash10-0673-9600000000-802eb90ae91a5f0285fe	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

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

FDB098223

KNApSAcK ID

Not Available

Chemspider ID

16568364

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18218235

PDB ID

Not Available

ChEBI ID

174331

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-Histidine (HMDB0029019)

MOL for HMDB0029019 (Prolyl-Histidine)

3D MOL for HMDB0029019 (Prolyl-Histidine)

3D SDF for HMDB0029019 (Prolyl-Histidine)

3D-SDF for HMDB0029019 (Prolyl-Histidine)

PDB for HMDB0029019 (Prolyl-Histidine)

3D PDB for HMDB0029019 (Prolyl-Histidine)

SMILES for HMDB0029019 (Prolyl-Histidine)

INCHI for HMDB0029019 (Prolyl-Histidine)

Structure for HMDB0029019 (Prolyl-Histidine)

3D Structure for HMDB0029019 (Prolyl-Histidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra