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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:03:43 UTC

Update Date

2021-09-14 15:20:34 UTC

HMDB ID

HMDB0029105

Secondary Accession Numbers

HMDB29105

Metabolite Identification

Common Name

Tyrosylglycine

Description

Tyrosylglycine, also known as YG or L-tyr-gly, 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. Tyrosylglycine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make tyrosylglycine a potential biomarker for the consumption of these foods. Tyrosylglycine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Tyrosylglycine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0029105
     RDKit          3D
Tyrosylglycine
 31 31  0  0  0  0  0  0  0  0999 V2000
    0.2351    1.5681   -0.9388 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5341    0.4907   -0.0470 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4677   -0.6282   -0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8500   -0.1805    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4032   -0.2617    1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829    0.1525    1.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4416    0.6602    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7454    1.1047    0.7176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9123    0.7524   -0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6079    0.3228   -0.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086   -0.0135   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670    0.4965   -1.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3859   -1.0779    0.5702 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7442   -1.5897    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7306   -0.4888    0.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3558    0.6730    0.9876 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.8168    0.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1572    1.3072   -1.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7184    2.4484   -0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032    0.8646    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3680   -1.1148   -1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2193   -1.4094    0.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7753   -0.6638    2.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1210    0.0964    2.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8694    2.0999    0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5239    1.1560   -1.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2394    0.4100   -1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7582   -1.5219    1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9162   -2.4236    1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8746   -1.9733   -0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7615   -0.4395    1.2105 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  2  0
 15 17  1  0
 10  4  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  1
  3 21  1  0
  3 22  1  0
  5 23  1  0
  6 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
 17 31  1  0
M  END


  Mrv1652304062014222D          

 17 17  0  0  0  0            999 V2000
    1.4289   -1.6499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -2.4749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -2.4749    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  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029105

> <DATABASE_NAME>
hmdb

> <SMILES>
N[C@@H](CC1=CC=C(O)C=C1)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2O4/c12-9(11(17)13-6-10(15)16)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,17)(H,15,16)/t9-/m0/s1

> <INCHI_KEY>
HPYDSVWYXXKHRD-VIFPVBQESA-N

> <FORMULA>
C11H14N2O4

> <MOLECULAR_WEIGHT>
238.243

> <EXACT_MASS>
238.095356939

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
23.76010787000185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]acetic acid

> <ALOGPS_LOGP>
-2.32

> <JCHEM_LOGP>
-2.596497657952923

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.518648414519804

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5147773710925465

> <JCHEM_PKA_STRONGEST_BASIC>
8.020997917844086

> <JCHEM_POLAR_SURFACE_AREA>
112.65

> <JCHEM_REFRACTIVITY>
59.9007

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029105
     RDKit          3D
Tyrosylglycine
 31 31  0  0  0  0  0  0  0  0999 V2000
    0.2351    1.5681   -0.9388 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5341    0.4907   -0.0470 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4677   -0.6282   -0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8500   -0.1805    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4032   -0.2617    1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829    0.1525    1.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4416    0.6602    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7454    1.1047    0.7176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9123    0.7524   -0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6079    0.3228   -0.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086   -0.0135   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670    0.4965   -1.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3859   -1.0779    0.5702 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7442   -1.5897    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7306   -0.4888    0.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3558    0.6730    0.9876 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.8168    0.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1572    1.3072   -1.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7184    2.4484   -0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032    0.8646    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3680   -1.1148   -1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2193   -1.4094    0.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7753   -0.6638    2.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1210    0.0964    2.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8694    2.0999    0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5239    1.1560   -1.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2394    0.4100   -1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7582   -1.5219    1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9162   -2.4236    1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8746   -1.9733   -0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7615   -0.4395    1.2105 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  2  0
 15 17  1  0
 10  4  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  1
  3 21  1  0
  3 22  1  0
  5 23  1  0
  6 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
 17 31  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.000  -4.620   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2   14                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12    7                                                       
CONECT   14    1   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0029105
HETATM    1  N1  UNL     1       0.235   1.568  -0.939  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.534   0.491  -0.047  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.468  -0.628  -0.228  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.850  -0.181   0.048  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.403  -0.262   1.332  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.683   0.152   1.588  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.442   0.660   0.558  1.00  0.00           C  
HETATM    8  O1  UNL     1      -5.745   1.105   0.718  1.00  0.00           O  
HETATM    9  C7  UNL     1      -3.912   0.752  -0.736  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.608   0.323  -0.964  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.909  -0.014  -0.223  1.00  0.00           C  
HETATM   12  O2  UNL     1       2.667   0.496  -1.078  1.00  0.00           O  
HETATM   13  N2  UNL     1       2.386  -1.078   0.570  1.00  0.00           N  
HETATM   14  C10 UNL     1       3.744  -1.590   0.409  1.00  0.00           C  
HETATM   15  C11 UNL     1       4.731  -0.489   0.676  1.00  0.00           C  
HETATM   16  O3  UNL     1       4.356   0.673   0.988  1.00  0.00           O  
HETATM   17  O4  UNL     1       6.077  -0.817   0.563  1.00  0.00           O  
HETATM   18  H1  UNL     1       0.157   1.307  -1.928  1.00  0.00           H  
HETATM   19  H2  UNL     1       0.718   2.448  -0.737  1.00  0.00           H  
HETATM   20  H3  UNL     1       0.403   0.865   0.991  1.00  0.00           H  
HETATM   21  H4  UNL     1      -0.368  -1.115  -1.230  1.00  0.00           H  
HETATM   22  H5  UNL     1      -0.219  -1.409   0.524  1.00  0.00           H  
HETATM   23  H6  UNL     1      -1.775  -0.664   2.102  1.00  0.00           H  
HETATM   24  H7  UNL     1      -4.121   0.096   2.567  1.00  0.00           H  
HETATM   25  H8  UNL     1      -5.869   2.100   0.959  1.00  0.00           H  
HETATM   26  H9  UNL     1      -4.524   1.156  -1.540  1.00  0.00           H  
HETATM   27  H10 UNL     1      -2.239   0.410  -1.968  1.00  0.00           H  
HETATM   28  H11 UNL     1       1.758  -1.522   1.299  1.00  0.00           H  
HETATM   29  H12 UNL     1       3.916  -2.424   1.102  1.00  0.00           H  
HETATM   30  H13 UNL     1       3.875  -1.973  -0.612  1.00  0.00           H  
HETATM   31  H14 UNL     1       6.761  -0.439   1.210  1.00  0.00           H  
CONECT    1    2   18   19
CONECT    2    3   11   20
CONECT    3    4   21   22
CONECT    4    5    5   10
CONECT    5    6   23
CONECT    6    7    7   24
CONECT    7    8    9
CONECT    8   25
CONECT    9   10   10   26
CONECT   10   27
CONECT   11   12   12   13
CONECT   13   14   28
CONECT   14   15   29   30
CONECT   15   16   16   17
CONECT   17   31
END

HMDB0029105
     RDKit          3D
Tyrosylglycine
 31 31  0  0  0  0  0  0  0  0999 V2000
    0.2351    1.5681   -0.9388 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5341    0.4907   -0.0470 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4677   -0.6282   -0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8500   -0.1805    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4032   -0.2617    1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829    0.1525    1.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4416    0.6602    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7454    1.1047    0.7176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9123    0.7524   -0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6079    0.3228   -0.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086   -0.0135   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670    0.4965   -1.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3859   -1.0779    0.5702 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7442   -1.5897    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7306   -0.4888    0.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3558    0.6730    0.9876 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.8168    0.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1572    1.3072   -1.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7184    2.4484   -0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032    0.8646    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3680   -1.1148   -1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2193   -1.4094    0.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7753   -0.6638    2.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1210    0.0964    2.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8694    2.0999    0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5239    1.1560   -1.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2394    0.4100   -1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7582   -1.5219    1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9162   -2.4236    1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8746   -1.9733   -0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7615   -0.4395    1.2105 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  2  0
 15 17  1  0
 10  4  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  1
  3 21  1  0
  3 22  1  0
  5 23  1  0
  6 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
 17 31  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-Tyr-gly	ChEBI
Tyrosyl-glycine	ChEBI
YG	ChEBI
L-Tyr-ile	HMDB
L-Tyrosylglycine	HMDB
N-L-Tyrosylglycine	HMDB
N-Tyrosylglycine	HMDB
Tyr-ile	HMDB
Tyrosine glycine dipeptide	HMDB
Tyrosine-glycine dipeptide	HMDB
Y-g dipeptide	HMDB
YG dipeptide	HMDB

Chemical Formula

C₁₁H₁₄N₂O₄

Average Molecular Weight

238.243

Monoisotopic Molecular Weight

238.095356939

IUPAC Name

2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]acetic acid

Traditional Name

[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]acetic acid

CAS Registry Number

673-08-5

SMILES

N[C@@H](CC1=CC=C(O)C=C1)C(=O)NCC(O)=O

InChI Identifier

InChI=1S/C11H14N2O4/c12-9(11(17)13-6-10(15)16)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,17)(H,15,16)/t9-/m0/s1

InChI Key

HPYDSVWYXXKHRD-VIFPVBQESA-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
Tyrosine or derivatives
Phenylalanine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Amphetamine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Phenol
Monocyclic benzene moiety
Fatty amide
Fatty acyl
Benzenoid
Amino acid or derivatives
Carboxamide group
Carboxylic acid salt
Amino acid
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Carboxylic acid
Organic salt
Hydrocarbon derivative
Primary aliphatic amine
Organic nitrogen compound
Amine
Organic oxygen compound
Carbonyl group
Organic oxide
Organonitrogen compound
Organooxygen compound
Organic zwitterion
Primary amine
Organopnictogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

dipeptide (CHEBI:74990 )

Ontology

Not Available

Placenta (HMDB: HMDB0029105)

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

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-2.6	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.51 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-2.6	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	3.51	ChemAxon
pKa (Strongest Basic)	8.02	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	112.65 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	59.9 m³·mol⁻¹	ChemAxon
Polarizability	23.76 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	155.049	30932474
DeepCCS	[M-H]-	152.654	30932474
DeepCCS	[M-2H]-	185.538	30932474
DeepCCS	[M+Na]+	160.962	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tyrosylglycine	N[C@@H](CC1=CC=C(O)C=C1)C(=O)NCC(O)=O	3689.2	Standard polar	33892256
Tyrosylglycine	N[C@@H](CC1=CC=C(O)C=C1)C(=O)NCC(O)=O	2006.1	Standard non polar	33892256
Tyrosylglycine	N[C@@H](CC1=CC=C(O)C=C1)C(=O)NCC(O)=O	2618.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tyrosylglycine,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)NCC(=O)O)C=C1	2437.6	Semi standard non polar	33892256
Tyrosylglycine,1TMS,isomer #2	C[Si](C)(C)OC(=O)CNC(=O)[C@@H](N)CC1=CC=C(O)C=C1	2448.2	Semi standard non polar	33892256
Tyrosylglycine,1TMS,isomer #3	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)NCC(=O)O	2473.1	Semi standard non polar	33892256
Tyrosylglycine,1TMS,isomer #4	C[Si](C)(C)N(CC(=O)O)C(=O)[C@@H](N)CC1=CC=C(O)C=C1	2429.8	Semi standard non polar	33892256
Tyrosylglycine,2TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1	2440.3	Semi standard non polar	33892256
Tyrosylglycine,2TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NCC(=O)O	2479.4	Semi standard non polar	33892256
Tyrosylglycine,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)N(CC(=O)O)[Si](C)(C)C)C=C1	2404.3	Semi standard non polar	33892256
Tyrosylglycine,2TMS,isomer #4	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)NCC(=O)O[Si](C)(C)C	2441.9	Semi standard non polar	33892256
Tyrosylglycine,2TMS,isomer #5	C[Si](C)(C)OC(=O)CN(C(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C	2376.8	Semi standard non polar	33892256
Tyrosylglycine,2TMS,isomer #6	C[Si](C)(C)N([C@@H](CC1=CC=C(O)C=C1)C(=O)NCC(=O)O)[Si](C)(C)C	2638.6	Semi standard non polar	33892256
Tyrosylglycine,2TMS,isomer #7	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N(CC(=O)O)[Si](C)(C)C	2462.0	Semi standard non polar	33892256
Tyrosylglycine,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NCC(=O)O[Si](C)(C)C	2449.1	Semi standard non polar	33892256
Tyrosylglycine,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NCC(=O)O[Si](C)(C)C	2369.9	Standard non polar	33892256
Tyrosylglycine,3TMS,isomer #2	C[Si](C)(C)OC(=O)CN(C(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2392.4	Semi standard non polar	33892256
Tyrosylglycine,3TMS,isomer #2	C[Si](C)(C)OC(=O)CN(C(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2363.7	Standard non polar	33892256
Tyrosylglycine,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2597.2	Semi standard non polar	33892256
Tyrosylglycine,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2415.9	Standard non polar	33892256
Tyrosylglycine,3TMS,isomer #4	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(CC(=O)O)[Si](C)(C)C	2435.1	Semi standard non polar	33892256
Tyrosylglycine,3TMS,isomer #4	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(CC(=O)O)[Si](C)(C)C	2416.8	Standard non polar	33892256
Tyrosylglycine,3TMS,isomer #5	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2534.0	Semi standard non polar	33892256
Tyrosylglycine,3TMS,isomer #5	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2508.8	Standard non polar	33892256
Tyrosylglycine,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2373.8	Semi standard non polar	33892256
Tyrosylglycine,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2475.9	Standard non polar	33892256
Tyrosylglycine,3TMS,isomer #7	C[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2565.4	Semi standard non polar	33892256
Tyrosylglycine,3TMS,isomer #7	C[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2561.5	Standard non polar	33892256
Tyrosylglycine,4TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2559.1	Semi standard non polar	33892256
Tyrosylglycine,4TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2481.5	Standard non polar	33892256
Tyrosylglycine,4TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2408.7	Semi standard non polar	33892256
Tyrosylglycine,4TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2434.4	Standard non polar	33892256
Tyrosylglycine,4TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2577.1	Semi standard non polar	33892256
Tyrosylglycine,4TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2532.4	Standard non polar	33892256
Tyrosylglycine,4TMS,isomer #4	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2520.9	Semi standard non polar	33892256
Tyrosylglycine,4TMS,isomer #4	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2586.4	Standard non polar	33892256
Tyrosylglycine,5TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2599.8	Semi standard non polar	33892256
Tyrosylglycine,5TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2552.6	Standard non polar	33892256
Tyrosylglycine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)NCC(=O)O)C=C1	2702.8	Semi standard non polar	33892256
Tyrosylglycine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@@H](N)CC1=CC=C(O)C=C1	2700.7	Semi standard non polar	33892256
Tyrosylglycine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)NCC(=O)O	2705.0	Semi standard non polar	33892256
Tyrosylglycine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)[C@@H](N)CC1=CC=C(O)C=C1	2699.4	Semi standard non polar	33892256
Tyrosylglycine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	2991.8	Semi standard non polar	33892256
Tyrosylglycine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)NCC(=O)O	2999.4	Semi standard non polar	33892256
Tyrosylglycine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C=C1	2968.7	Semi standard non polar	33892256
Tyrosylglycine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	2929.1	Semi standard non polar	33892256
Tyrosylglycine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	2893.2	Semi standard non polar	33892256
Tyrosylglycine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N([C@@H](CC1=CC=C(O)C=C1)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C	3034.4	Semi standard non polar	33892256
Tyrosylglycine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2958.5	Semi standard non polar	33892256
Tyrosylglycine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	3175.1	Semi standard non polar	33892256
Tyrosylglycine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	2964.4	Standard non polar	33892256
Tyrosylglycine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3158.9	Semi standard non polar	33892256
Tyrosylglycine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	2953.2	Standard non polar	33892256
Tyrosylglycine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3346.6	Semi standard non polar	33892256
Tyrosylglycine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2990.1	Standard non polar	33892256
Tyrosylglycine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3224.9	Semi standard non polar	33892256
Tyrosylglycine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2988.6	Standard non polar	33892256
Tyrosylglycine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3253.4	Semi standard non polar	33892256
Tyrosylglycine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3066.5	Standard non polar	33892256
Tyrosylglycine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3107.2	Semi standard non polar	33892256
Tyrosylglycine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3051.9	Standard non polar	33892256
Tyrosylglycine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3249.8	Semi standard non polar	33892256
Tyrosylglycine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3101.0	Standard non polar	33892256
Tyrosylglycine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](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	3531.9	Semi standard non polar	33892256
Tyrosylglycine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](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	3187.0	Standard non polar	33892256
Tyrosylglycine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3398.7	Semi standard non polar	33892256
Tyrosylglycine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3163.2	Standard non polar	33892256
Tyrosylglycine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3525.6	Semi standard non polar	33892256
Tyrosylglycine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3223.5	Standard non polar	33892256
Tyrosylglycine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3441.0	Semi standard non polar	33892256
Tyrosylglycine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3291.1	Standard non polar	33892256
Tyrosylglycine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@H](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)[Si](C)(C)C(C)(C)C	3733.7	Semi standard non polar	33892256
Tyrosylglycine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@H](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)[Si](C)(C)C(C)(C)C	3393.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosylglycine 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 - Tyrosylglycine 10V, Positive-QTOF	splash10-000i-1960000000-7375bfd24e199bebe618	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosylglycine 20V, Positive-QTOF	splash10-05n0-2900000000-adba258e366caec197f5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosylglycine 40V, Positive-QTOF	splash10-0aov-6900000000-2bdb03a4f17ec7736132	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosylglycine 10V, Negative-QTOF	splash10-000i-0190000000-7febc56dcc69fd9e1c8e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosylglycine 20V, Negative-QTOF	splash10-0axr-3910000000-d52be11bc5ccdd88eda2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosylglycine 40V, Negative-QTOF	splash10-05fr-9400000000-e45234c77f8d0c54e29d	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Placenta

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

FDB112109

KNApSAcK ID

Not Available

Chemspider ID

5384746

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7021853

PDB ID

Not Available

ChEBI ID

74990

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

Schiesel S, Lammerhofer M, Leitner A, Lindner W: Quantitative high-performance liquid chromatography-tandem mass spectrometry impurity profiling methods for the analysis of parenteral infusion solutions for amino acid supplementation containing L-alanyl-L-glutamine. J Chromatogr A. 2012 Oct 12;1259:111-20. doi: 10.1016/j.chroma.2012.01.020. Epub 2012 Jan 18. [PubMed:22305362 ]
Anderson L, Bussler B, Martins H, Dufton M: Enkephalin-processing oligopeptidases in cobra venom: inhibition by thiorphan and bestatin reveals co-operative actions. Toxicon. 1998 May;36(5):719-28. [PubMed:9655632 ]
Ishimitsu T, Sakurai H: Structure-ionization relationship of tyrosine-containing peptides. Talanta. 1983 Nov;30(11):879-83. [PubMed:18963488 ]
Jones JG, Scotland SM, Dodgson KS: The biological sulphation of L-tyrosyl peptides. Biochem J. 1966 Jan;98(1):138-41. [PubMed:5938633 ]
Basford JM, Jones JG, Rose FA, Dodgson KS: A possible route to the production of free L-tyrosine O-sulphate by the rat. Biochem J. 1966 Jun;99(3):534-7. [PubMed:5965096 ]
Mousa S, Couri D: Analysis of enkephalins, beta-endorphins and small peptides in their sequences by highly sensitive high-performance liquid chromatography with electrochemical detection: implications in opioid peptide metabolism. J Chromatogr. 1983 Sep 2;267(1):191-8. [PubMed:6313725 ]
Zlokovic BV, Mackic JB, Djuricic B, Davson H: Kinetic analysis of leucine-enkephalin cellular uptake at the luminal side of the blood-brain barrier of an in situ perfused guinea-pig brain. J Neurochem. 1989 Nov;53(5):1333-40. [PubMed:2795003 ]
Stohrer G, Brown GB: Adduct of tyrosine and the oncogen 3-acetoxyxanthine. Biochemistry. 1976 Jun 29;15(13):2772-5. [PubMed:949476 ]
Krause JA, Eggleston DS: Linear tripeptide conformation. Crystal structures of Cbz-glycylglycyltyrosine methyl ester and Cbz-glycyl(D,L)tyrosylglycine ethyl ester. Int J Pept Protein Res. 1993 Feb;41(2):133-40. [PubMed:8458686 ]
Crooks PA, Krechniak JW, Olson JW, Gillespie MN: High-performance liquid chromatographic analysis of pulmonary metabolites of Leu- and Met-enkephalins in isolated perfused rat lung. J Pharm Sci. 1985 Sep;74(9):1010-2. [PubMed:4067842 ]
Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Showing metabocard for Tyrosylglycine (HMDB0029105)

MOL for HMDB0029105 (Tyrosylglycine)

3D MOL for HMDB0029105 (Tyrosylglycine)

3D SDF for HMDB0029105 (Tyrosylglycine)

3D-SDF for HMDB0029105 (Tyrosylglycine)

PDB for HMDB0029105 (Tyrosylglycine)

3D PDB for HMDB0029105 (Tyrosylglycine)

SMILES for HMDB0029105 (Tyrosylglycine)

INCHI for HMDB0029105 (Tyrosylglycine)

Structure for HMDB0029105 (Tyrosylglycine)

3D Structure for HMDB0029105 (Tyrosylglycine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra