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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:03:44 UTC

Update Date

2021-09-14 15:37:09 UTC

HMDB ID

HMDB0029113

Secondary Accession Numbers

HMDB29113

Metabolite Identification

Common Name

Tyrosyl-Proline

Description

Tyrosyl-Proline is a dipeptide composed of tyrosine and proline. 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

HMDB0029113
     RDKit          3D
Tyrosyl-Proline
 38 39  0  0  0  0  0  0  0  0999 V2000
    0.8136   -0.9807   -2.1568 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694   -0.2634   -1.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811   -0.6186    0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3998   -0.2047    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3616   -1.0362   -0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6924   -0.6332   -0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898    0.6177   -0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4187    1.0246   -0.2644 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1205    1.4434    0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8035    1.0449    0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049   -0.7852   -0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5148   -1.8431   -1.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1243   -0.1723    0.0536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0219    1.0109    0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837    0.5013    2.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8326   -0.2091    1.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4686   -0.6950    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3684   -0.1635   -0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5833   -0.4860   -0.6859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9157    0.6614   -1.7084 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8639   -2.0001   -1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664   -0.8179   -3.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1778    0.7962   -1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899   -1.7493    0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5414   -0.2585    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541   -2.0115   -0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4367   -1.3045   -1.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0932    0.8577    0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4335    2.4301    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0403    1.6881    0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939    1.7410    0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479    1.4759    0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8134    1.3406    2.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8750   -0.2317    2.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1358   -1.0293    2.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6471    0.5624    1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4401   -1.8018    0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3760    0.8234   -2.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 10  4  1  0
 17 13  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  5 26  1  0
  6 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 20 38  1  0
M  END


  Mrv1652304062014232D          

 20 21  0  0  0  0            999 V2000
    3.4656   -1.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -3.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -3.0215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032   -2.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748   -1.9596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163   -3.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448   -4.1256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6010   -3.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2140   -3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9987   -3.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6118   -3.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4402   -4.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0533   -5.2718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6556   -4.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0425   -4.4227    0.0000 C   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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029113

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CC1=CC=C(O)C=C1)C(=O)N1CCCC1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N2O4/c15-11(8-9-3-5-10(17)6-4-9)13(18)16-7-1-2-12(16)14(19)20/h3-6,11-12,17H,1-2,7-8,15H2,(H,19,20)

> <INCHI_KEY>
VNYDHJARLHNEGA-UHFFFAOYSA-N

> <FORMULA>
C14H18N2O4

> <MOLECULAR_WEIGHT>
278.3037

> <EXACT_MASS>
278.126657074

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
27.905684996124457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-1.72

> <JCHEM_LOGP>
-1.7549738068087664

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.518401087076585

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5536172213782637

> <JCHEM_PKA_STRONGEST_BASIC>
8.013763350791155

> <JCHEM_POLAR_SURFACE_AREA>
103.86

> <JCHEM_REFRACTIVITY>
72.08370000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tyr-pro

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029113
     RDKit          3D
Tyrosyl-Proline
 38 39  0  0  0  0  0  0  0  0999 V2000
    0.8136   -0.9807   -2.1568 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694   -0.2634   -1.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811   -0.6186    0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3998   -0.2047    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3616   -1.0362   -0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6924   -0.6332   -0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898    0.6177   -0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4187    1.0246   -0.2644 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1205    1.4434    0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8035    1.0449    0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049   -0.7852   -0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5148   -1.8431   -1.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1243   -0.1723    0.0536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0219    1.0109    0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837    0.5013    2.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8326   -0.2091    1.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4686   -0.6950    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3684   -0.1635   -0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5833   -0.4860   -0.6859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9157    0.6614   -1.7084 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8639   -2.0001   -1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664   -0.8179   -3.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1778    0.7962   -1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899   -1.7493    0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5414   -0.2585    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541   -2.0115   -0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4367   -1.3045   -1.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0932    0.8577    0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4335    2.4301    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0403    1.6881    0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939    1.7410    0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479    1.4759    0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8134    1.3406    2.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8750   -0.2317    2.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1358   -1.0293    2.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6471    0.5624    1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4401   -1.8018    0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3760    0.8234   -2.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 10  4  1  0
 17 13  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  5 26  1  0
  6 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 17 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  O   UNK     0       6.469  -2.425   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.136  -3.195   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.802  -2.425   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.136  -4.735   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.890  -5.640   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.366  -7.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.906  -7.105   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       6.381  -5.640   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       7.846  -5.164   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.166  -3.658   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.990  -6.195   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       8.670  -7.701   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      10.455  -5.719   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.599  -6.749   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.064  -6.273   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.209  -7.304   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.888  -8.810   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      15.033  -9.841   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      12.424  -9.286   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.279  -8.256   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
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    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   14                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0029113
HETATM    1  N1  UNL     1       0.814  -0.981  -2.157  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.169  -0.263  -1.055  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.981  -0.619   0.178  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.400  -0.205   0.056  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.362  -1.036  -0.475  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.692  -0.633  -0.582  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.090   0.618  -0.158  1.00  0.00           C  
HETATM    8  O1  UNL     1       6.419   1.025  -0.264  1.00  0.00           O  
HETATM    9  C7  UNL     1       4.120   1.443   0.372  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.803   1.045   0.478  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.205  -0.785  -0.812  1.00  0.00           C  
HETATM   12  O2  UNL     1      -1.515  -1.843  -1.446  1.00  0.00           O  
HETATM   13  N2  UNL     1      -2.124  -0.172   0.054  1.00  0.00           N  
HETATM   14  C10 UNL     1      -2.022   1.011   0.846  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.584   0.501   2.180  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.833  -0.209   1.697  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.469  -0.695   0.321  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.368  -0.163  -0.720  1.00  0.00           C  
HETATM   19  O3  UNL     1      -5.583  -0.486  -0.686  1.00  0.00           O  
HETATM   20  O4  UNL     1      -3.916   0.661  -1.708  1.00  0.00           O  
HETATM   21  H1  UNL     1       0.864  -2.000  -1.947  1.00  0.00           H  
HETATM   22  H2  UNL     1       0.266  -0.818  -3.052  1.00  0.00           H  
HETATM   23  H3  UNL     1       0.178   0.796  -1.308  1.00  0.00           H  
HETATM   24  H4  UNL     1       0.990  -1.749   0.198  1.00  0.00           H  
HETATM   25  H5  UNL     1       0.541  -0.259   1.108  1.00  0.00           H  
HETATM   26  H6  UNL     1       3.054  -2.012  -0.806  1.00  0.00           H  
HETATM   27  H7  UNL     1       5.437  -1.304  -1.005  1.00  0.00           H  
HETATM   28  H8  UNL     1       7.093   0.858   0.497  1.00  0.00           H  
HETATM   29  H9  UNL     1       4.434   2.430   0.706  1.00  0.00           H  
HETATM   30  H10 UNL     1       2.040   1.688   0.893  1.00  0.00           H  
HETATM   31  H11 UNL     1      -2.794   1.741   0.472  1.00  0.00           H  
HETATM   32  H12 UNL     1      -1.048   1.476   0.930  1.00  0.00           H  
HETATM   33  H13 UNL     1      -2.813   1.341   2.860  1.00  0.00           H  
HETATM   34  H14 UNL     1      -1.875  -0.232   2.613  1.00  0.00           H  
HETATM   35  H15 UNL     1      -4.136  -1.029   2.378  1.00  0.00           H  
HETATM   36  H16 UNL     1      -4.647   0.562   1.628  1.00  0.00           H  
HETATM   37  H17 UNL     1      -3.440  -1.802   0.308  1.00  0.00           H  
HETATM   38  H18 UNL     1      -4.376   0.823  -2.593  1.00  0.00           H  
CONECT    1    2   21   22
CONECT    2    3   11   23
CONECT    3    4   24   25
CONECT    4    5    5   10
CONECT    5    6   26
CONECT    6    7    7   27
CONECT    7    8    9
CONECT    8   28
CONECT    9   10   10   29
CONECT   10   30
CONECT   11   12   12   13
CONECT   13   14   17
CONECT   14   15   31   32
CONECT   15   16   33   34
CONECT   16   17   35   36
CONECT   17   18   37
CONECT   18   19   19   20
CONECT   20   38
END

HMDB0029113
     RDKit          3D
Tyrosyl-Proline
 38 39  0  0  0  0  0  0  0  0999 V2000
    0.8136   -0.9807   -2.1568 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694   -0.2634   -1.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811   -0.6186    0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3998   -0.2047    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3616   -1.0362   -0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6924   -0.6332   -0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898    0.6177   -0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4187    1.0246   -0.2644 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1205    1.4434    0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8035    1.0449    0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049   -0.7852   -0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5148   -1.8431   -1.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1243   -0.1723    0.0536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0219    1.0109    0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837    0.5013    2.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8326   -0.2091    1.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4686   -0.6950    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3684   -0.1635   -0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5833   -0.4860   -0.6859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9157    0.6614   -1.7084 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8639   -2.0001   -1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664   -0.8179   -3.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1778    0.7962   -1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899   -1.7493    0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5414   -0.2585    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541   -2.0115   -0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4367   -1.3045   -1.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0932    0.8577    0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4335    2.4301    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0403    1.6881    0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939    1.7410    0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479    1.4759    0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8134    1.3406    2.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8750   -0.2317    2.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1358   -1.0293    2.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6471    0.5624    1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4401   -1.8018    0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3760    0.8234   -2.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 10  4  1  0
 17 13  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  5 26  1  0
  6 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 20 38  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-Tyrosyl-L-proline	HMDB
Tyr-pro	HMDB, MeSH
Tyrosine proline dipeptide	HMDB
Tyrosine-proline dipeptide	HMDB
Tyrosylproline	HMDB
Y-P dipeptide	HMDB
YP dipeptide	HMDB, MeSH
1-[2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylate	Generator, HMDB
Tyrosyl-proline	MeSH

Chemical Formula

C₁₄H₁₈N₂O₄

Average Molecular Weight

278.3037

Monoisotopic Molecular Weight

278.126657074

IUPAC Name

1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid

Traditional Name

tyr-pro

CAS Registry Number

Not Available

SMILES

NC(CC1=CC=C(O)C=C1)C(=O)N1CCCC1C(O)=O

InChI Identifier

InChI=1S/C14H18N2O4/c15-11(8-9-3-5-10(17)6-4-9)13(18)16-7-1-2-12(16)14(19)20/h3-6,11-12,17H,1-2,7-8,15H2,(H,19,20)

InChI Key

VNYDHJARLHNEGA-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
N-acyl-alpha-amino acid
Proline or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Amphetamine or derivatives
Pyrrolidine carboxylic acid
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Phenol
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Amino acid or derivatives
Amino acid
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Organoheterocyclic compound
Azacycle
Organic nitrogen compound
Organonitrogen compound
Primary aliphatic amine
Organooxygen compound
Primary amine
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	-1.75	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.84 g/L	ALOGPS
logP	-1.7	ALOGPS
logP	-1.8	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3.55	ChemAxon
pKa (Strongest Basic)	8.01	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	103.86 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	72.08 m³·mol⁻¹	ChemAxon
Polarizability	27.91 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]+	162.576	31661259
DarkChem	[M-H]-	161.999	31661259
DeepCCS	[M+H]+	163.389	30932474
DeepCCS	[M-H]-	161.031	30932474
DeepCCS	[M-2H]-	193.917	30932474
DeepCCS	[M+Na]+	169.482	30932474
AllCCS	[M+H]+	165.1	32859911
AllCCS	[M+H-H2O]+	161.7	32859911
AllCCS	[M+NH4]+	168.3	32859911
AllCCS	[M+Na]+	169.2	32859911
AllCCS	[M-H]-	166.1	32859911
AllCCS	[M+Na-2H]-	166.1	32859911
AllCCS	[M+HCOO]-	166.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tyrosyl-Proline	NC(CC1=CC=C(O)C=C1)C(=O)N1CCCC1C(O)=O	3708.7	Standard polar	33892256
Tyrosyl-Proline	NC(CC1=CC=C(O)C=C1)C(=O)N1CCCC1C(O)=O	2579.6	Standard non polar	33892256
Tyrosyl-Proline	NC(CC1=CC=C(O)C=C1)C(=O)N1CCCC1C(O)=O	2750.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tyrosyl-Proline,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CC(N)C(=O)N2CCCC2C(=O)O)C=C1	2698.6	Semi standard non polar	33892256
Tyrosyl-Proline,1TMS,isomer #2	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1	2652.3	Semi standard non polar	33892256
Tyrosyl-Proline,1TMS,isomer #3	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N1CCCC1C(=O)O	2728.7	Semi standard non polar	33892256
Tyrosyl-Proline,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1	2672.1	Semi standard non polar	33892256
Tyrosyl-Proline,2TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N1CCCC1C(=O)O	2696.6	Semi standard non polar	33892256
Tyrosyl-Proline,2TMS,isomer #3	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	2634.9	Semi standard non polar	33892256
Tyrosyl-Proline,2TMS,isomer #4	C[Si](C)(C)N(C(CC1=CC=C(O)C=C1)C(=O)N1CCCC1C(=O)O)[Si](C)(C)C	2833.3	Semi standard non polar	33892256
Tyrosyl-Proline,3TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	2681.6	Semi standard non polar	33892256
Tyrosyl-Proline,3TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	2606.4	Standard non polar	33892256
Tyrosyl-Proline,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CC(C(=O)N2CCCC2C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2802.6	Semi standard non polar	33892256
Tyrosyl-Proline,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CC(C(=O)N2CCCC2C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2689.8	Standard non polar	33892256
Tyrosyl-Proline,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2773.3	Semi standard non polar	33892256
Tyrosyl-Proline,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2724.7	Standard non polar	33892256
Tyrosyl-Proline,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2822.1	Semi standard non polar	33892256
Tyrosyl-Proline,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2712.7	Standard non polar	33892256
Tyrosyl-Proline,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(N)C(=O)N2CCCC2C(=O)O)C=C1	2977.1	Semi standard non polar	33892256
Tyrosyl-Proline,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1	2930.2	Semi standard non polar	33892256
Tyrosyl-Proline,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N1CCCC1C(=O)O	2977.6	Semi standard non polar	33892256
Tyrosyl-Proline,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3186.8	Semi standard non polar	33892256
Tyrosyl-Proline,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N1CCCC1C(=O)O	3246.5	Semi standard non polar	33892256
Tyrosyl-Proline,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C	3164.0	Semi standard non polar	33892256
Tyrosyl-Proline,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(CC1=CC=C(O)C=C1)C(=O)N1CCCC1C(=O)O)[Si](C)(C)C(C)(C)C	3251.7	Semi standard non polar	33892256
Tyrosyl-Proline,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C	3410.3	Semi standard non polar	33892256
Tyrosyl-Proline,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C	3206.7	Standard non polar	33892256
Tyrosyl-Proline,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)N2CCCC2C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3558.2	Semi standard non polar	33892256
Tyrosyl-Proline,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)N2CCCC2C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3268.0	Standard non polar	33892256
Tyrosyl-Proline,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3462.4	Semi standard non polar	33892256
Tyrosyl-Proline,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3302.4	Standard non polar	33892256
Tyrosyl-Proline,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3729.5	Semi standard non polar	33892256
Tyrosyl-Proline,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3439.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Proline GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-8910000000-4e1315a2c7215001e94a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Proline GC-MS (2 TMS) - 70eV, Positive	splash10-0a4i-4389000000-0ff869e27f4fea3f9500	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Proline GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Proline GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Proline GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Proline GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Proline GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Proline GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Proline GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Proline GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Proline GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Proline GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Proline GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Proline GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Proline GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Proline GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Proline GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	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 - Tyrosyl-Proline 10V, Positive-QTOF	splash10-01t9-0290000000-f4faf37eea24d8b03215	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Proline 20V, Positive-QTOF	splash10-02ti-2940000000-4ffab9b3095270901029	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Proline 40V, Positive-QTOF	splash10-0aor-7900000000-11eb41de007e1cee2400	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Proline 10V, Negative-QTOF	splash10-0059-0090000000-0b95e3b177d2acef6d73	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Proline 20V, Negative-QTOF	splash10-01q9-3490000000-799bcb60818bbe57efa7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Proline 40V, Negative-QTOF	splash10-08ml-8900000000-86e79b147724ab3959bd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Proline 10V, Positive-QTOF	splash10-004i-0290000000-503c93944c0557548b39	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Proline 20V, Positive-QTOF	splash10-014r-2930000000-6a8b301953fb0365ecc3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Proline 40V, Positive-QTOF	splash10-00dj-9700000000-157fadd78985587ecc83	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Proline 10V, Negative-QTOF	splash10-004i-0390000000-dd8405e098bae62f7cc0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Proline 20V, Negative-QTOF	splash10-03di-3930000000-21fa464e3e83bec97737	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Proline 40V, Negative-QTOF	splash10-03dj-9700000000-80f258b045a51721ebfc	2021-09-25	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

FDB112116

KNApSAcK ID

Not Available

Chemspider ID

10441210

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13055260

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

Wickrama Arachchilage AP, Wang F, Feyer V, Plekan O, Prince KC: Photoelectron spectra and structures of three cyclic dipeptides: PhePhe, TyrPro, and HisGly. J Chem Phys. 2012 Mar 28;136(12):124301. doi: 10.1063/1.3693763. [PubMed:22462851 ]

Showing metabocard for Tyrosyl-Proline (HMDB0029113)

MOL for HMDB0029113 (Tyrosyl-Proline)

3D MOL for HMDB0029113 (Tyrosyl-Proline)

3D SDF for HMDB0029113 (Tyrosyl-Proline)

3D-SDF for HMDB0029113 (Tyrosyl-Proline)

PDB for HMDB0029113 (Tyrosyl-Proline)

3D PDB for HMDB0029113 (Tyrosyl-Proline)

SMILES for HMDB0029113 (Tyrosyl-Proline)

INCHI for HMDB0029113 (Tyrosyl-Proline)

Structure for HMDB0029113 (Tyrosyl-Proline)

3D Structure for HMDB0029113 (Tyrosyl-Proline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra