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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:03:25 UTC

Update Date

2021-09-14 15:45:18 UTC

HMDB ID

HMDB0029029

Secondary Accession Numbers

HMDB29029

Metabolite Identification

Common Name

Prolyl-Tyrosine

Description

Prolyl-Tyrosine is a dipeptide composed of proline and tyrosine. 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

HMDB0029029
     RDKit          3D
Prolyl-Tyrosine
 38 39  0  0  0  0  0  0  0  0999 V2000
    0.1707    2.2722   -2.3453 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6156    1.8509   -1.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3553    2.8466   -0.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440    0.5687   -0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2037    0.0115    0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6459   -0.1577    0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5539    0.1014    1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9331   -0.1058    1.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4183   -0.5775   -0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7940   -0.8124   -0.3401 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417   -0.8382   -1.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146   -0.6278   -0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9089    0.0019   -0.7551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418   -0.1641    0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1259    0.2075    1.5389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9976   -0.7770    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9709    0.0094    1.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3077   -0.3514    0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9558   -0.1852   -0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5513   -0.3650   -0.9599 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416    3.3427    0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8627   -0.1709   -1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412   -0.9648    0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1243    0.7550    1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2667    0.4617    2.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6286    0.0912    1.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4566   -0.7096    0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322   -1.1690   -2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5281   -0.8629   -1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3475   -0.2345   -1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0812   -1.8110    0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9434   -0.3414    2.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8331    1.0954    1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4695   -1.4494    0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1438    0.2655    0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5220   -0.9105   -1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1467    0.8786   -1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3259   -1.1739   -1.6418 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
  9 11  1  0
 11 12  2  0
  4 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 12  6  1  0
 20 16  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  7 25  1  0
  8 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 16 31  1  0
 17 32  1  0
 17 33  1  0
 18 34  1  0
 18 35  1  0
 19 36  1  0
 19 37  1  0
 20 38  1  0
M  END


  Mrv1652304062014092D          

 20 21  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392   -3.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912   -3.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787   -4.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282   -4.5330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029029

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1CCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N2O4/c17-10-5-3-9(4-6-10)8-12(14(19)20)16-13(18)11-2-1-7-15-11/h3-6,11-12,15,17H,1-2,7-8H2,(H,16,18)(H,19,20)

> <INCHI_KEY>
OIDKVWTWGDWMHY-UHFFFAOYSA-N

> <FORMULA>
C14H18N2O4

> <MOLECULAR_WEIGHT>
278.3037

> <EXACT_MASS>
278.126657074

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
28.821988807022173

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(4-hydroxyphenyl)-2-[(pyrrolidin-2-yl)formamido]propanoic acid

> <ALOGPS_LOGP>
-1.29

> <JCHEM_LOGP>
-1.753633132273968

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.328404238702033

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4923110977437704

> <JCHEM_PKA_STRONGEST_BASIC>
9.982484859093992

> <JCHEM_POLAR_SURFACE_AREA>
98.66

> <JCHEM_REFRACTIVITY>
71.96159999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-hydroxyphenyl)-2-(pyrrolidin-2-ylformamido)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029029
     RDKit          3D
Prolyl-Tyrosine
 38 39  0  0  0  0  0  0  0  0999 V2000
    0.1707    2.2722   -2.3453 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6156    1.8509   -1.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3553    2.8466   -0.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440    0.5687   -0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2037    0.0115    0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6459   -0.1577    0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5539    0.1014    1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9331   -0.1058    1.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4183   -0.5775   -0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7940   -0.8124   -0.3401 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417   -0.8382   -1.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146   -0.6278   -0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9089    0.0019   -0.7551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418   -0.1641    0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1259    0.2075    1.5389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9976   -0.7770    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9709    0.0094    1.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3077   -0.3514    0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9558   -0.1852   -0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5513   -0.3650   -0.9599 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416    3.3427    0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8627   -0.1709   -1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412   -0.9648    0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1243    0.7550    1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2667    0.4617    2.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6286    0.0912    1.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4566   -0.7096    0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322   -1.1690   -2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5281   -0.8629   -1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3475   -0.2345   -1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0812   -1.8110    0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9434   -0.3414    2.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8331    1.0954    1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4695   -1.4494    0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1438    0.2655    0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5220   -0.9105   -1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1467    0.8786   -1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3259   -1.1739   -1.6418 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
  9 11  1  0
 11 12  2  0
  4 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 12  6  1  0
 20 16  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  7 25  1  0
  8 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 16 31  1  0
 17 32  1  0
 17 33  1  0
 18 34  1  0
 18 35  1  0
 19 36  1  0
 19 37  1  0
 20 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       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.073  -6.304   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.104  -7.448   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.334  -8.782   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.173  -8.462   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.336   0.770   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.335  -6.160   0.000  0.00  0.00           O+0
CONECT    1    2    9                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    4                                                       
CONECT    9    1   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   11                                                       
CONECT   18    9   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0029029
HETATM    1  O1  UNL     1       0.171   2.272  -2.345  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.616   1.851  -1.234  1.00  0.00           C  
HETATM    3  O2  UNL     1       1.355   2.847  -0.493  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.444   0.569  -0.724  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.204   0.011   0.392  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.646  -0.158   0.198  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.554   0.101   1.202  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.933  -0.106   1.036  1.00  0.00           C  
HETATM    9  C7  UNL     1       5.418  -0.577  -0.156  1.00  0.00           C  
HETATM   10  O3  UNL     1       6.794  -0.812  -0.340  1.00  0.00           O  
HETATM   11  C8  UNL     1       4.542  -0.838  -1.193  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.215  -0.628  -0.993  1.00  0.00           C  
HETATM   13  N1  UNL     1      -0.909   0.002  -0.755  1.00  0.00           N  
HETATM   14  C10 UNL     1      -1.642  -0.164   0.478  1.00  0.00           C  
HETATM   15  O4  UNL     1      -1.126   0.208   1.539  1.00  0.00           O  
HETATM   16  C11 UNL     1      -2.998  -0.777   0.341  1.00  0.00           C  
HETATM   17  C12 UNL     1      -3.971   0.009   1.280  1.00  0.00           C  
HETATM   18  C13 UNL     1      -5.308  -0.351   0.607  1.00  0.00           C  
HETATM   19  C14 UNL     1      -4.956  -0.185  -0.843  1.00  0.00           C  
HETATM   20  N2  UNL     1      -3.551  -0.365  -0.960  1.00  0.00           N  
HETATM   21  H1  UNL     1       0.842   3.343   0.266  1.00  0.00           H  
HETATM   22  H2  UNL     1       0.863  -0.171  -1.658  1.00  0.00           H  
HETATM   23  H3  UNL     1       0.741  -0.965   0.728  1.00  0.00           H  
HETATM   24  H4  UNL     1       1.124   0.755   1.259  1.00  0.00           H  
HETATM   25  H5  UNL     1       3.267   0.462   2.176  1.00  0.00           H  
HETATM   26  H6  UNL     1       5.629   0.091   1.836  1.00  0.00           H  
HETATM   27  H7  UNL     1       7.457  -0.710   0.379  1.00  0.00           H  
HETATM   28  H8  UNL     1       4.932  -1.169  -2.137  1.00  0.00           H  
HETATM   29  H9  UNL     1       2.528  -0.863  -1.803  1.00  0.00           H  
HETATM   30  H10 UNL     1      -1.347  -0.235  -1.657  1.00  0.00           H  
HETATM   31  H11 UNL     1      -3.081  -1.811   0.598  1.00  0.00           H  
HETATM   32  H12 UNL     1      -3.943  -0.341   2.289  1.00  0.00           H  
HETATM   33  H13 UNL     1      -3.833   1.095   1.124  1.00  0.00           H  
HETATM   34  H14 UNL     1      -5.469  -1.449   0.769  1.00  0.00           H  
HETATM   35  H15 UNL     1      -6.144   0.265   0.926  1.00  0.00           H  
HETATM   36  H16 UNL     1      -5.522  -0.911  -1.471  1.00  0.00           H  
HETATM   37  H17 UNL     1      -5.147   0.879  -1.176  1.00  0.00           H  
HETATM   38  H18 UNL     1      -3.326  -1.174  -1.642  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   21
CONECT    4    5   13   22
CONECT    5    6   23   24
CONECT    6    7    7   12
CONECT    7    8   25
CONECT    8    9    9   26
CONECT    9   10   11
CONECT   10   27
CONECT   11   12   12   28
CONECT   12   29
CONECT   13   14   30
CONECT   14   15   15   16
CONECT   16   17   20   31
CONECT   17   18   32   33
CONECT   18   19   34   35
CONECT   19   20   36   37
CONECT   20   38
END

HMDB0029029
     RDKit          3D
Prolyl-Tyrosine
 38 39  0  0  0  0  0  0  0  0999 V2000
    0.1707    2.2722   -2.3453 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6156    1.8509   -1.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3553    2.8466   -0.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440    0.5687   -0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2037    0.0115    0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6459   -0.1577    0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5539    0.1014    1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9331   -0.1058    1.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4183   -0.5775   -0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7940   -0.8124   -0.3401 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417   -0.8382   -1.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146   -0.6278   -0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9089    0.0019   -0.7551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418   -0.1641    0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1259    0.2075    1.5389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9976   -0.7770    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9709    0.0094    1.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3077   -0.3514    0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9558   -0.1852   -0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5513   -0.3650   -0.9599 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416    3.3427    0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8627   -0.1709   -1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412   -0.9648    0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1243    0.7550    1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2667    0.4617    2.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6286    0.0912    1.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4566   -0.7096    0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322   -1.1690   -2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5281   -0.8629   -1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3475   -0.2345   -1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0812   -1.8110    0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9434   -0.3414    2.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8331    1.0954    1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4695   -1.4494    0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1438    0.2655    0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5220   -0.9105   -1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1467    0.8786   -1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3259   -1.1739   -1.6418 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
  9 11  1  0
 11 12  2  0
  4 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 12  6  1  0
 20 16  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  7 25  1  0
  8 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 16 31  1  0
 17 32  1  0
 17 33  1  0
 18 34  1  0
 18 35  1  0
 19 36  1  0
 19 37  1  0
 20 38  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-Prolyl-L-tyrosine	HMDB
p-Y dipeptide	HMDB
Pro-tyr	HMDB
Proline tyrosine dipeptide	HMDB
Proline-tyrosine dipeptide	HMDB
Prolyltyrosine	HMDB
PY dipeptide	HMDB
L-Prolyl-L-tyrosine monohydrate	HMDB
2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-(4-hydroxyphenyl)propanoate	HMDB
Prolyl-tyrosine	MeSH

Chemical Formula

C₁₄H₁₈N₂O₄

Average Molecular Weight

278.3037

Monoisotopic Molecular Weight

278.126657074

IUPAC Name

3-(4-hydroxyphenyl)-2-[(pyrrolidin-2-yl)formamido]propanoic acid

Traditional Name

3-(4-hydroxyphenyl)-2-(pyrrolidin-2-ylformamido)propanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1CCCN1

InChI Identifier

InChI=1S/C14H18N2O4/c17-10-5-3-9(4-6-10)8-12(14(19)20)16-13(18)11-2-1-7-15-11/h3-6,11-12,15,17H,1-2,7-8H2,(H,16,18)(H,19,20)

InChI Key

OIDKVWTWGDWMHY-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

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	-1.75	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.18 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-1.8	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	3.49	ChemAxon
pKa (Strongest Basic)	9.98	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	5	ChemAxon
Refractivity	71.96 m³·mol⁻¹	ChemAxon
Polarizability	28.82 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]+	164.686	31661259
DarkChem	[M-H]-	159.309	31661259
DeepCCS	[M+H]+	163.213	30932474
DeepCCS	[M-H]-	160.855	30932474
DeepCCS	[M-2H]-	193.741	30932474
DeepCCS	[M+Na]+	169.306	30932474
AllCCS	[M+H]+	165.3	32859911
AllCCS	[M+H-H2O]+	161.8	32859911
AllCCS	[M+NH4]+	168.6	32859911
AllCCS	[M+Na]+	169.5	32859911
AllCCS	[M-H]-	166.0	32859911
AllCCS	[M+Na-2H]-	166.0	32859911
AllCCS	[M+HCOO]-	166.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Prolyl-Tyrosine	OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1CCCN1	3883.8	Standard polar	33892256
Prolyl-Tyrosine	OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1CCCN1	2500.2	Standard non polar	33892256
Prolyl-Tyrosine	OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1CCCN1	2715.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Prolyl-Tyrosine,1TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1CCCN1	2641.2	Semi standard non polar	33892256
Prolyl-Tyrosine,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CC(NC(=O)C2CCCN2)C(=O)O)C=C1	2703.3	Semi standard non polar	33892256
Prolyl-Tyrosine,1TMS,isomer #3	C[Si](C)(C)N(C(=O)C1CCCN1)C(CC1=CC=C(O)C=C1)C(=O)O	2673.3	Semi standard non polar	33892256
Prolyl-Tyrosine,1TMS,isomer #4	C[Si](C)(C)N1CCCC1C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O	2667.6	Semi standard non polar	33892256
Prolyl-Tyrosine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)C1CCCN1	2681.5	Semi standard non polar	33892256
Prolyl-Tyrosine,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C1CCCN1)[Si](C)(C)C	2575.7	Semi standard non polar	33892256
Prolyl-Tyrosine,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1CCCN1[Si](C)(C)C	2627.6	Semi standard non polar	33892256
Prolyl-Tyrosine,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C2CCCN2)[Si](C)(C)C)C=C1	2632.5	Semi standard non polar	33892256
Prolyl-Tyrosine,2TMS,isomer #5	C[Si](C)(C)OC1=CC=C(CC(NC(=O)C2CCCN2[Si](C)(C)C)C(=O)O)C=C1	2703.6	Semi standard non polar	33892256
Prolyl-Tyrosine,2TMS,isomer #6	C[Si](C)(C)N1CCCC1C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	2613.8	Semi standard non polar	33892256
Prolyl-Tyrosine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)C1CCCN1)[Si](C)(C)C	2620.5	Semi standard non polar	33892256
Prolyl-Tyrosine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)C1CCCN1)[Si](C)(C)C	2555.4	Standard non polar	33892256
Prolyl-Tyrosine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)C1CCCN1[Si](C)(C)C	2647.0	Semi standard non polar	33892256
Prolyl-Tyrosine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)C1CCCN1[Si](C)(C)C	2582.1	Standard non polar	33892256
Prolyl-Tyrosine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C	2604.8	Semi standard non polar	33892256
Prolyl-Tyrosine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C	2646.2	Standard non polar	33892256
Prolyl-Tyrosine,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C2CCCN2[Si](C)(C)C)[Si](C)(C)C)C=C1	2660.3	Semi standard non polar	33892256
Prolyl-Tyrosine,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C2CCCN2[Si](C)(C)C)[Si](C)(C)C)C=C1	2621.4	Standard non polar	33892256
Prolyl-Tyrosine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C	2695.0	Semi standard non polar	33892256
Prolyl-Tyrosine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C	2638.9	Standard non polar	33892256
Prolyl-Tyrosine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1CCCN1	2925.1	Semi standard non polar	33892256
Prolyl-Tyrosine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(NC(=O)C2CCCN2)C(=O)O)C=C1	2971.2	Semi standard non polar	33892256
Prolyl-Tyrosine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)C1CCCN1)C(CC1=CC=C(O)C=C1)C(=O)O	2933.8	Semi standard non polar	33892256
Prolyl-Tyrosine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCCC1C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O	2932.8	Semi standard non polar	33892256
Prolyl-Tyrosine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)C1CCCN1	3219.0	Semi standard non polar	33892256
Prolyl-Tyrosine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C1CCCN1)[Si](C)(C)C(C)(C)C	3081.3	Semi standard non polar	33892256
Prolyl-Tyrosine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C	3164.3	Semi standard non polar	33892256
Prolyl-Tyrosine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C2CCCN2)[Si](C)(C)C(C)(C)C)C=C1	3185.9	Semi standard non polar	33892256
Prolyl-Tyrosine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(NC(=O)C2CCCN2[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	3234.9	Semi standard non polar	33892256
Prolyl-Tyrosine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1CCCC1C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3122.4	Semi standard non polar	33892256
Prolyl-Tyrosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)C1CCCN1)[Si](C)(C)C(C)(C)C	3345.1	Semi standard non polar	33892256
Prolyl-Tyrosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)C1CCCN1)[Si](C)(C)C(C)(C)C	3167.7	Standard non polar	33892256
Prolyl-Tyrosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C	3416.8	Semi standard non polar	33892256
Prolyl-Tyrosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C	3184.2	Standard non polar	33892256
Prolyl-Tyrosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3314.8	Semi standard non polar	33892256
Prolyl-Tyrosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3235.2	Standard non polar	33892256
Prolyl-Tyrosine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C2CCCN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3407.3	Semi standard non polar	33892256
Prolyl-Tyrosine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C2CCCN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3186.7	Standard non polar	33892256
Prolyl-Tyrosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)C1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3595.3	Semi standard non polar	33892256
Prolyl-Tyrosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)C1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3377.3	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-Tyrosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9410000000-9ec68cf3a216d65e9cc5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prolyl-Tyrosine GC-MS (2 TMS) - 70eV, Positive	splash10-0a4l-3916100000-c03fef1496639bb3869c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prolyl-Tyrosine 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-Tyrosine 10V, Positive-QTOF	splash10-020r-4290000000-2a8e48a60279ee917be7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Tyrosine 20V, Positive-QTOF	splash10-00di-9520000000-0b54a47003a94155e051	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Tyrosine 40V, Positive-QTOF	splash10-00di-9100000000-6bd01ce38d079e44d436	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Tyrosine 10V, Negative-QTOF	splash10-004i-0190000000-b11d61790a1a1aeae514	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Tyrosine 20V, Negative-QTOF	splash10-05cr-2950000000-7ebe526d247142f743b7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Tyrosine 40V, Negative-QTOF	splash10-0233-9600000000-df202f71b730b0ff7bad	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Tyrosine 10V, Negative-QTOF	splash10-004i-0090000000-d11534f69c58598c9022	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Tyrosine 20V, Negative-QTOF	splash10-004i-7790000000-1a6f94e896ea0e813909	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Tyrosine 40V, Negative-QTOF	splash10-00kf-6900000000-a272500e3d424a58a321	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Tyrosine 10V, Positive-QTOF	splash10-004j-7090000000-49e67e3555ab5437da1b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Tyrosine 20V, Positive-QTOF	splash10-00e9-9760000000-1d9c1fd3bb091f5dd8af	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolyl-Tyrosine 40V, Positive-QTOF	splash10-00di-9300000000-a0dab72a41a33810770f	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)	2021-09-16	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

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

FDB112037

KNApSAcK ID

Not Available

Chemspider ID

11396295

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22395834

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

Zherdev VP, Boiko SS, Mesonzhnik NV, Appolonova SA, Rodchenkov GN, Ostrovskaia RU, Gudasheva TA, Seredenin SB: [Experimental pharmacokinetics of the new neurotensine-derived antipsychotic drug dilept]. Eksp Klin Farmakol. 2009 May-Jun;72(3):16-21. [PubMed:19642587 ]
Asmakova LS, Kalinina TS, Ostrovskaya RU, Gudasheva TA, Zaitseva NI, Bondarenko NA, Voronina TA, Seredenin SB: Comparison of antipsychotic activity and discriminative stimulus effects of the novel acylprolyltyrosine containing compound, GZR-123, and sulpiride. Pharmacol Biochem Behav. 1999 Oct;64(2):359-62. [PubMed:10515313 ]
Shubenina EB, Kudrin VS, Klodt PM, Pokrovskii AA, Gudasheva TA, Voronina TA, Ostrovskaia RU: [Interstrain differences in the content of excitatory and inhibitory amino acids in the brain of DBA/2J, Balb/c and C57BL/6 mice: characteristics of the effect of a dipeptide antipsychotic drug dilept]. Eksp Klin Farmakol. 2008 Jul-Aug;71(4):7-10. [PubMed:18819433 ]
Gu Y, Zhang J, Wang YB, Li SW, Yang HJ, Luo WX, Xia NS: [Selection of a peptide mimic the neutralization epitope of hepatitis E virus with phage peptide display technology]. Sheng Wu Gong Cheng Xue Bao. 2003 Nov;19(6):680-5. [PubMed:15971579 ]
Gao S, Alarcon C, Sapkota G, Rahman S, Chen PY, Goerner N, Macias MJ, Erdjument-Bromage H, Tempst P, Massague J: Ubiquitin ligase Nedd4L targets activated Smad2/3 to limit TGF-beta signaling. Mol Cell. 2009 Nov 13;36(3):457-68. doi: 10.1016/j.molcel.2009.09.043. [PubMed:19917253 ]

Showing metabocard for Prolyl-Tyrosine (HMDB0029029)

MOL for HMDB0029029 (Prolyl-Tyrosine)

3D MOL for HMDB0029029 (Prolyl-Tyrosine)

3D SDF for HMDB0029029 (Prolyl-Tyrosine)

3D-SDF for HMDB0029029 (Prolyl-Tyrosine)

PDB for HMDB0029029 (Prolyl-Tyrosine)

3D PDB for HMDB0029029 (Prolyl-Tyrosine)

SMILES for HMDB0029029 (Prolyl-Tyrosine)

INCHI for HMDB0029029 (Prolyl-Tyrosine)

Structure for HMDB0029029 (Prolyl-Tyrosine)

3D Structure for HMDB0029029 (Prolyl-Tyrosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra