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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:02:45 UTC

Update Date

2021-09-14 15:46:59 UTC

HMDB ID

HMDB0028853

Secondary Accession Numbers

HMDB28853

Metabolite Identification

Common Name

Glycyltyrosine

Description

Glycyltyrosine, also known as G-Y or gly-L-tyr, belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Glycyltyrosine 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 glycyltyrosine a potential biomarker for the consumption of these foods. Glycyltyrosine 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 Glycyltyrosine.

Structure

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

HMDB0028853
     RDKit          3D
Glycyltyrosine
 31 31  0  0  0  0  0  0  0  0999 V2000
   -3.1681   -2.3263    0.2522 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8355   -1.1344   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9919    0.0520   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5499    1.1578   -0.3838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708    0.0759    0.2272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017    1.3732    0.2311 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2946    1.3685    1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3319    0.4322    0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5715   -0.0829   -0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6750   -0.8469   -0.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348   -1.1116   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7402   -1.8517   -0.3752 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4226   -0.6026    1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    0.1464    1.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6481    1.9954   -1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4911    2.5915   -1.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4621    1.9568   -2.1854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8534   -2.2110    1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5553   -2.8208   -0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7333   -0.9961    0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2903   -1.3490   -1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1144   -0.8120    0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7036    2.0545    0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407    1.0453    2.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6534    2.3798    1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8471    0.0855   -1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7805   -1.3103   -1.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5708   -1.4064   -0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1921   -0.7814    1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1775    0.4243    2.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1702    2.5043   -3.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  6 15  1  0
 15 16  2  0
 15 17  1  0
 14  8  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  5 22  1  0
  6 23  1  1
  7 24  1  0
  7 25  1  0
  9 26  1  0
 10 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 17 31  1  0
M  END


  Mrv1652304062013432D          

 17 17  0  0  0  0            999 V2000
10000.740010001.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.454810001.1567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.454810000.3339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10002.1675 9999.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.882410000.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.5951 9999.9209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10002.1675 9999.0969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.167510001.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.882410001.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.167510002.3928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8846 9999.9209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.028410001.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.313910001.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.599310001.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.599310000.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3137 9999.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.028410000.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 12 13  2  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 12  1  0  0  0  0
 15 11  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028853

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
XBGGUPMXALFZOT-VIFPVBQESA-N

> <FORMULA>
C11H14N2O4

> <MOLECULAR_WEIGHT>
238.243

> <EXACT_MASS>
238.095356939

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
23.582315751147053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(2-aminoacetamido)-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-2.49

> <JCHEM_LOGP>
-2.5963756908663376

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.52296128261458

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3967230311030994

> <JCHEM_PKA_STRONGEST_BASIC>
8.121183176199642

> <JCHEM_POLAR_SURFACE_AREA>
112.64999999999999

> <JCHEM_REFRACTIVITY>
59.900700000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(2-aminoacetamido)-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028853
     RDKit          3D
Glycyltyrosine
 31 31  0  0  0  0  0  0  0  0999 V2000
   -3.1681   -2.3263    0.2522 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8355   -1.1344   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9919    0.0520   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5499    1.1578   -0.3838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708    0.0759    0.2272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017    1.3732    0.2311 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2946    1.3685    1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3319    0.4322    0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5715   -0.0829   -0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6750   -0.8469   -0.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348   -1.1116   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7402   -1.8517   -0.3752 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4226   -0.6026    1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    0.1464    1.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6481    1.9954   -1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4911    2.5915   -1.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4621    1.9568   -2.1854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8534   -2.2110    1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5553   -2.8208   -0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7333   -0.9961    0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2903   -1.3490   -1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1144   -0.8120    0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7036    2.0545    0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407    1.0453    2.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6534    2.3798    1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8471    0.0855   -1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7805   -1.3103   -1.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5708   -1.4064   -0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1921   -0.7814    1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1775    0.4243    2.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1702    2.5043   -3.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  6 15  1  0
 15 16  2  0
 15 17  1  0
 14  8  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  5 22  1  0
  6 23  1  1
  7 24  1  0
  7 25  1  0
  9 26  1  0
 10 27  1  0
 12 28  1  0
 13 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  C   UNK     0    8668.0488669.595   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8669.3828668.826   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0    8669.3828667.290   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0    8670.7138666.519   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8672.0478667.290   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0    8673.3788666.519   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0    8670.7138664.981   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0    8670.7138669.595   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0    8672.0478668.826   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    8670.7138671.133   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8662.7188666.519   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    8666.7208668.828   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8665.3868669.598   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8664.0528668.828   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8664.0528667.288   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8665.3868666.518   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8666.7208667.288   0.000  0.00  0.00           C+0
CONECT    1    2   12                                                       
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4                                                            
CONECT    8    2    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11   15                                                            
CONECT   12   13   17    1                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   11                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0028853
HETATM    1  N1  UNL     1      -3.168  -2.326   0.252  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.836  -1.134  -0.179  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.992   0.052  -0.113  1.00  0.00           C  
HETATM    4  O1  UNL     1      -3.550   1.158  -0.384  1.00  0.00           O  
HETATM    5  N2  UNL     1      -1.571   0.076   0.227  1.00  0.00           N  
HETATM    6  C3  UNL     1      -1.002   1.373   0.231  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.295   1.368   1.043  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.332   0.432   0.594  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.571  -0.083  -0.635  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.675  -0.847  -0.987  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.635  -1.112  -0.037  1.00  0.00           C  
HETATM   12  O2  UNL     1       4.740  -1.852  -0.375  1.00  0.00           O  
HETATM   13  C9  UNL     1       3.423  -0.603   1.222  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.306   0.146   1.563  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.648   1.995  -1.067  1.00  0.00           C  
HETATM   16  O3  UNL     1       0.491   2.592  -1.118  1.00  0.00           O  
HETATM   17  O4  UNL     1      -1.462   1.957  -2.185  1.00  0.00           O  
HETATM   18  H1  UNL     1      -2.853  -2.211   1.261  1.00  0.00           H  
HETATM   19  H2  UNL     1      -2.555  -2.821  -0.364  1.00  0.00           H  
HETATM   20  H3  UNL     1      -4.733  -0.996   0.502  1.00  0.00           H  
HETATM   21  H4  UNL     1      -4.290  -1.349  -1.178  1.00  0.00           H  
HETATM   22  H5  UNL     1      -1.114  -0.812   0.440  1.00  0.00           H  
HETATM   23  H6  UNL     1      -1.704   2.055   0.699  1.00  0.00           H  
HETATM   24  H7  UNL     1      -0.041   1.045   2.060  1.00  0.00           H  
HETATM   25  H8  UNL     1       0.653   2.380   1.082  1.00  0.00           H  
HETATM   26  H9  UNL     1       0.847   0.086  -1.425  1.00  0.00           H  
HETATM   27  H10 UNL     1       2.780  -1.310  -1.967  1.00  0.00           H  
HETATM   28  H11 UNL     1       5.571  -1.406  -0.738  1.00  0.00           H  
HETATM   29  H12 UNL     1       4.192  -0.781   1.975  1.00  0.00           H  
HETATM   30  H13 UNL     1       2.178   0.424   2.604  1.00  0.00           H  
HETATM   31  H14 UNL     1      -1.170   2.504  -3.005  1.00  0.00           H  
CONECT    1    2   18   19
CONECT    2    3   20   21
CONECT    3    4    4    5
CONECT    5    6   22
CONECT    6    7   15   23
CONECT    7    8   24   25
CONECT    8    9    9   14
CONECT    9   10   26
CONECT   10   11   11   27
CONECT   11   12   13
CONECT   12   28
CONECT   13   14   14   29
CONECT   14   30
CONECT   15   16   16   17
CONECT   17   31
END

HMDB0028853
     RDKit          3D
Glycyltyrosine
 31 31  0  0  0  0  0  0  0  0999 V2000
   -3.1681   -2.3263    0.2522 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8355   -1.1344   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9919    0.0520   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5499    1.1578   -0.3838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708    0.0759    0.2272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017    1.3732    0.2311 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2946    1.3685    1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3319    0.4322    0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5715   -0.0829   -0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6750   -0.8469   -0.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348   -1.1116   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7402   -1.8517   -0.3752 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4226   -0.6026    1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    0.1464    1.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6481    1.9954   -1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4911    2.5915   -1.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4621    1.9568   -2.1854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8534   -2.2110    1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5553   -2.8208   -0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7333   -0.9961    0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2903   -1.3490   -1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1144   -0.8120    0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7036    2.0545    0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407    1.0453    2.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6534    2.3798    1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8471    0.0855   -1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7805   -1.3103   -1.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5708   -1.4064   -0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1921   -0.7814    1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1775    0.4243    2.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1702    2.5043   -3.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  6 15  1  0
 15 16  2  0
 15 17  1  0
 14  8  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  5 22  1  0
  6 23  1  1
  7 24  1  0
  7 25  1  0
  9 26  1  0
 10 27  1  0
 12 28  1  0
 13 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
G-Y	ChEBI
Gly-L-tyr	ChEBI
GY	ChEBI
Gly-tyr	HMDB
Glycyl-tyrosine	HMDB
N-Glycyltyrosine	HMDB
N-Glycyl-L-tyrosine	HMDB
Glycyl-L-tyrosine	HMDB
Glycine tyrosine dipeptide	HMDB
Glycine-tyrosine dipeptide	HMDB
g-Y dipeptide	HMDB
GY dipeptide	HMDB
Glycyltyrosine	MeSH

Chemical Formula

C₁₁H₁₄N₂O₄

Average Molecular Weight

238.243

Monoisotopic Molecular Weight

238.095356939

IUPAC Name

(2S)-2-(2-aminoacetamido)-3-(4-hydroxyphenyl)propanoic acid

Traditional Name

(2S)-2-(2-aminoacetamido)-3-(4-hydroxyphenyl)propanoic acid

CAS Registry Number

658-79-7

SMILES

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

InChI Identifier

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

InChI Key

XBGGUPMXALFZOT-VIFPVBQESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Tyrosine or derivatives
Phenylalanine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
3-phenylpropanoic-acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Amino acid or derivatives
Amino acid
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Primary amine
Organic oxide
Primary aliphatic amine
Amine
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

dipeptide (CHEBI:73517 )

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	-2.6	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.84 g/L	ALOGPS
logP	-2.5	ALOGPS
logP	-2.6	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	3.4	ChemAxon
pKa (Strongest Basic)	8.12	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	23.58 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]+	153.954	30932474
DeepCCS	[M-H]-	151.596	30932474
DeepCCS	[M-2H]-	184.483	30932474
DeepCCS	[M+Na]+	160.048	30932474
AllCCS	[M+H]+	153.3	32859911
AllCCS	[M+H-H2O]+	149.6	32859911
AllCCS	[M+NH4]+	156.7	32859911
AllCCS	[M+Na]+	157.7	32859911
AllCCS	[M-H]-	153.5	32859911
AllCCS	[M+Na-2H]-	153.8	32859911
AllCCS	[M+HCOO]-	154.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.68 minutes	32390414
Predicted by Siyang on May 30, 2022	9.3309 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.43 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	277.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	619.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	232.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	85.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	160.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	67.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	262.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	271.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	808.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	613.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	181.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	807.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	172.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	195.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	496.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	435.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	237.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glycyltyrosine	NCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O	3578.1	Standard polar	33892256
Glycyltyrosine	NCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O	2439.5	Standard non polar	33892256
Glycyltyrosine	NCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O	2527.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glycyltyrosine,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C[C@H](NC(=O)CN)C(=O)O)C=C1	2354.2	Semi standard non polar	33892256
Glycyltyrosine,1TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)CN	2361.3	Semi standard non polar	33892256
Glycyltyrosine,1TMS,isomer #3	C[Si](C)(C)NCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O	2450.9	Semi standard non polar	33892256
Glycyltyrosine,1TMS,isomer #4	C[Si](C)(C)N(C(=O)CN)[C@@H](CC1=CC=C(O)C=C1)C(=O)O	2362.4	Semi standard non polar	33892256
Glycyltyrosine,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)CN	2336.9	Semi standard non polar	33892256
Glycyltyrosine,2TMS,isomer #2	C[Si](C)(C)NCC(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	2429.8	Semi standard non polar	33892256
Glycyltyrosine,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)O)N(C(=O)CN)[Si](C)(C)C)C=C1	2334.6	Semi standard non polar	33892256
Glycyltyrosine,2TMS,isomer #4	C[Si](C)(C)NCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	2392.1	Semi standard non polar	33892256
Glycyltyrosine,2TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N(C(=O)CN)[Si](C)(C)C	2302.0	Semi standard non polar	33892256
Glycyltyrosine,2TMS,isomer #6	C[Si](C)(C)N(CC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	2622.9	Semi standard non polar	33892256
Glycyltyrosine,2TMS,isomer #7	C[Si](C)(C)NCC(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	2385.1	Semi standard non polar	33892256
Glycyltyrosine,3TMS,isomer #1	C[Si](C)(C)NCC(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2413.5	Semi standard non polar	33892256
Glycyltyrosine,3TMS,isomer #1	C[Si](C)(C)NCC(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2332.2	Standard non polar	33892256
Glycyltyrosine,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)CN)[Si](C)(C)C	2329.7	Semi standard non polar	33892256
Glycyltyrosine,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)CN)[Si](C)(C)C	2289.5	Standard non polar	33892256
Glycyltyrosine,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C[C@H](NC(=O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1	2594.7	Semi standard non polar	33892256
Glycyltyrosine,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C[C@H](NC(=O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1	2486.3	Standard non polar	33892256
Glycyltyrosine,3TMS,isomer #4	C[Si](C)(C)NCC(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	2423.0	Semi standard non polar	33892256
Glycyltyrosine,3TMS,isomer #4	C[Si](C)(C)NCC(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	2413.0	Standard non polar	33892256
Glycyltyrosine,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)CN([Si](C)(C)C)[Si](C)(C)C	2511.1	Semi standard non polar	33892256
Glycyltyrosine,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)CN([Si](C)(C)C)[Si](C)(C)C	2524.9	Standard non polar	33892256
Glycyltyrosine,3TMS,isomer #6	C[Si](C)(C)NCC(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2339.3	Semi standard non polar	33892256
Glycyltyrosine,3TMS,isomer #6	C[Si](C)(C)NCC(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2433.3	Standard non polar	33892256
Glycyltyrosine,3TMS,isomer #7	C[Si](C)(C)N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=CC=C(O)C=C1)C(=O)O	2516.1	Semi standard non polar	33892256
Glycyltyrosine,3TMS,isomer #7	C[Si](C)(C)N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=CC=C(O)C=C1)C(=O)O	2584.0	Standard non polar	33892256
Glycyltyrosine,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)CN([Si](C)(C)C)[Si](C)(C)C	2557.3	Semi standard non polar	33892256
Glycyltyrosine,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)CN([Si](C)(C)C)[Si](C)(C)C	2482.6	Standard non polar	33892256
Glycyltyrosine,4TMS,isomer #2	C[Si](C)(C)NCC(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2398.4	Semi standard non polar	33892256
Glycyltyrosine,4TMS,isomer #2	C[Si](C)(C)NCC(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2404.9	Standard non polar	33892256
Glycyltyrosine,4TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)O)N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	2569.5	Semi standard non polar	33892256
Glycyltyrosine,4TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)O)N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	2551.5	Standard non polar	33892256
Glycyltyrosine,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2501.3	Semi standard non polar	33892256
Glycyltyrosine,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2569.5	Standard non polar	33892256
Glycyltyrosine,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2589.1	Semi standard non polar	33892256
Glycyltyrosine,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2537.2	Standard non polar	33892256
Glycyltyrosine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H](NC(=O)CN)C(=O)O)C=C1	2630.1	Semi standard non polar	33892256
Glycyltyrosine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)CN	2603.7	Semi standard non polar	33892256
Glycyltyrosine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O	2687.6	Semi standard non polar	33892256
Glycyltyrosine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)CN)[C@@H](CC1=CC=C(O)C=C1)C(=O)O	2621.8	Semi standard non polar	33892256
Glycyltyrosine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)CN	2883.3	Semi standard non polar	33892256
Glycyltyrosine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCC(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	2948.2	Semi standard non polar	33892256
Glycyltyrosine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)O)N(C(=O)CN)[Si](C)(C)C(C)(C)C)C=C1	2892.4	Semi standard non polar	33892256
Glycyltyrosine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	2844.1	Semi standard non polar	33892256
Glycyltyrosine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N(C(=O)CN)[Si](C)(C)C(C)(C)C	2804.9	Semi standard non polar	33892256
Glycyltyrosine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3001.3	Semi standard non polar	33892256
Glycyltyrosine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCC(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	2883.9	Semi standard non polar	33892256
Glycyltyrosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3117.0	Semi standard non polar	33892256
Glycyltyrosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	2945.0	Standard non polar	33892256
Glycyltyrosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)CN)[Si](C)(C)C(C)(C)C	3084.0	Semi standard non polar	33892256
Glycyltyrosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)CN)[Si](C)(C)C(C)(C)C	2866.8	Standard non polar	33892256
Glycyltyrosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H](NC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	3326.6	Semi standard non polar	33892256
Glycyltyrosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H](NC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	3015.0	Standard non polar	33892256
Glycyltyrosine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCC(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3194.7	Semi standard non polar	33892256
Glycyltyrosine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCC(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	2978.8	Standard non polar	33892256
Glycyltyrosine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3193.1	Semi standard non polar	33892256
Glycyltyrosine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3071.6	Standard non polar	33892256
Glycyltyrosine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCC(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3050.3	Semi standard non polar	33892256
Glycyltyrosine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCC(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3018.0	Standard non polar	33892256
Glycyltyrosine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC1=CC=C(O)C=C1)C(=O)O	3213.9	Semi standard non polar	33892256
Glycyltyrosine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC1=CC=C(O)C=C1)C(=O)O	3090.2	Standard non polar	33892256
Glycyltyrosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3495.4	Semi standard non polar	33892256
Glycyltyrosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3188.0	Standard non polar	33892256
Glycyltyrosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCC(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3348.7	Semi standard non polar	33892256
Glycyltyrosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCC(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3134.8	Standard non polar	33892256
Glycyltyrosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)O)N(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3509.3	Semi standard non polar	33892256
Glycyltyrosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)O)N(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3218.4	Standard non polar	33892256
Glycyltyrosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3395.1	Semi standard non polar	33892256
Glycyltyrosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3269.3	Standard non polar	33892256
Glycyltyrosine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3696.2	Semi standard non polar	33892256
Glycyltyrosine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3373.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glycyltyrosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycyltyrosine 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glycyltyrosine 35V, Negative-QTOF	splash10-00di-9100000000-9bbd2fef821314c2d452	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyltyrosine 10V, Positive-QTOF	splash10-05a9-5490000000-0f6456dbefc4b76487a8	2018-11-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyltyrosine 20V, Positive-QTOF	splash10-0540-9610000000-d3c5cc964ce0e985afdf	2018-11-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyltyrosine 40V, Positive-QTOF	splash10-057i-9500000000-7c570bbba8afca76166f	2018-11-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyltyrosine 10V, Positive-QTOF	splash10-000i-0910000000-9e3d2bc0ebeb36eeb99b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyltyrosine 20V, Positive-QTOF	splash10-000i-0900000000-4d205aac43d4548791a1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyltyrosine 40V, Positive-QTOF	splash10-052u-6900000000-de4c05244d2aa092e315	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyltyrosine 10V, Negative-QTOF	splash10-01q9-1900000000-31f29df88774906cc1b0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyltyrosine 20V, Negative-QTOF	splash10-02n9-5900000000-18aa58bacec134cadc22	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyltyrosine 40V, Negative-QTOF	splash10-006x-9400000000-02d2e046feaa226c9b22	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces
Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal Cancer	27275383	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	27015276	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details

Associated Disorders and Diseases

Disease References

Colorectal cancer

Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111885

KNApSAcK ID

Not Available

Chemspider ID

83798

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

92829

PDB ID

Not Available

ChEBI ID

73517

Food Biomarker Ontology

Not Available

VMH ID

GLYTYR

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Kee AJ, Smith RC, Gross AS, Madsen DC, Rowe B: The effect of dipeptide structure on dipeptide and amino acid clearance in rats. Metabolism. 1994 Nov;43(11):1373-8. [PubMed:7968592 ]
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 ]
Girelli AM, Mattei E, Messina A, Tarola AM: Inhibition of polyphenol oxidases activity by various dipeptides. J Agric Food Chem. 2004 May 19;52(10):2741-5. [PubMed:15137808 ]
Wang DX, Lu GS, Liu W, Wang NG, Guan MZ, Zhao YL, Wang XN, Cheng ZP: [Synthesis of small peptides containing hydroxy-amino-acid, and its effects on progesterone production]. Yao Xue Xue Bao. 1991;26(1):25-9. [PubMed:1887790 ]
Mizuma T, Narasaka T, Awazu S: Uptake of cyclic dipeptide by PEPT1 in Caco-2 cells: phenolic hydroxyl group of substrate enhances affinity for PEPT1. J Pharm Pharmacol. 2002 Sep;54(9):1293-6. [PubMed:12356285 ]
Wykes LJ, House JD, Ball RO, Pencharz PB: Aromatic amino acid metabolism of neonatal piglets receiving TPN: effect of tyrosine precursors. Am J Physiol. 1994 Nov;267(5 Pt 1):E672-9. [PubMed:7977717 ]
Miyashita M, Matsunaga R, Seyama Y, Yamashita S: [Studies on iodinated compounds. X. Isolation and purification of iodoglycyltyrosines]. Yakugaku Zasshi. 1999 Sep;119(9):681-7. [PubMed:10511819 ]

Showing metabocard for Glycyltyrosine (HMDB0028853)

MOL for HMDB0028853 (Glycyltyrosine)

3D MOL for HMDB0028853 (Glycyltyrosine)

3D SDF for HMDB0028853 (Glycyltyrosine)

3D-SDF for HMDB0028853 (Glycyltyrosine)

PDB for HMDB0028853 (Glycyltyrosine)

3D PDB for HMDB0028853 (Glycyltyrosine)

SMILES for HMDB0028853 (Glycyltyrosine)

INCHI for HMDB0028853 (Glycyltyrosine)

Structure for HMDB0028853 (Glycyltyrosine)

3D Structure for HMDB0028853 (Glycyltyrosine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra