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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 12:21:13 UTC

Update Date

2021-09-24 12:21:13 UTC

HMDB ID

HMDB0304778

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Glycyl-Tyrosine

Description

2-[(2-amino-1-hydroxyethylidene)amino]-3-(4-hydroxyphenyl)propanoic acid 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. Based on a literature review very few articles have been published on 2-[(2-amino-1-hydroxyethylidene)amino]-3-(4-hydroxyphenyl)propanoic acid.

Structure

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

HMDB0304778
     RDKit          3D
Glycyl-Tyrosine
 31 31  0  0  0  0  0  0  0  0999 V2000
   -4.1800    0.6198    0.3225 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7557    0.8608    0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427    0.5469   -0.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1825    1.2291   -1.7954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0224   -0.3351   -0.6082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454   -1.1326    0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7607   -1.6736    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7319   -0.5873    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666   -0.0467   -1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8812    0.9681   -1.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5769    1.4667   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5089    2.4929   -0.4016 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473    0.9327    0.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273   -0.0908    1.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5121   -2.3080    0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945   -3.0848    1.6652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5611   -2.5614   -0.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5681    1.3417   -0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6496    0.7159    1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6754    1.9595    0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4812    0.2932    1.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8157    1.9988   -1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5991   -0.4935    1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281   -2.3872    1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6980   -2.2314   -0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476   -0.3984   -2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0467    1.3763   -2.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7256    2.9297   -1.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8785    1.3063    1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2897   -0.4706    2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4297   -3.2369   -0.8702 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
  3  5  2  3
  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
  4 22  1  0
  6 23  1  0
  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


  Mrv1652304032018442D          

 17 17  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   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
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 13  9  1  4  0  0  0
 13 10  2  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  2  0  0  0  0
 17 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304778

> <DATABASE_NAME>
hmdb

> <SMILES>
NCC(O)=NC(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)

> <INCHI_KEY>
XBGGUPMXALFZOT-UHFFFAOYSA-N

> <FORMULA>
C11H14N2O4

> <MOLECULAR_WEIGHT>
238.2399

> <EXACT_MASS>
238.095356946

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
23.57236624104721

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-amino-1-hydroxyethylidene)amino]-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-2.18

> <JCHEM_LOGP>
-2.071562027458205

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.066881046363216

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.279223580254375

> <JCHEM_PKA_STRONGEST_BASIC>
9.110413942535132

> <JCHEM_POLAR_SURFACE_AREA>
116.14

> <JCHEM_REFRACTIVITY>
60.42240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-amino-1-hydroxyethylidene)amino]-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304778
     RDKit          3D
Glycyl-Tyrosine
 31 31  0  0  0  0  0  0  0  0999 V2000
   -4.1800    0.6198    0.3225 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7557    0.8608    0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427    0.5469   -0.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1825    1.2291   -1.7954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0224   -0.3351   -0.6082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454   -1.1326    0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7607   -1.6736    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7319   -0.5873    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666   -0.0467   -1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8812    0.9681   -1.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5769    1.4667   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5089    2.4929   -0.4016 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473    0.9327    0.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273   -0.0908    1.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5121   -2.3080    0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945   -3.0848    1.6652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5611   -2.5614   -0.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5681    1.3417   -0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6496    0.7159    1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6754    1.9595    0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4812    0.2932    1.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8157    1.9988   -1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5991   -0.4935    1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281   -2.3872    1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6980   -2.2314   -0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476   -0.3984   -2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0467    1.3763   -2.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7256    2.9297   -1.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8785    1.3063    1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2897   -0.4706    2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4297   -3.2369   -0.8702 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
  3  5  2  3
  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
  4 22  1  0
  6 23  1  0
  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                                 03-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-20         0                                  
HETATM    1  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -2.667  -7.700   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       0.000  -4.620   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    3    7                                                       
CONECT    2    4    7                                                       
CONECT    3    1    8                                                       
CONECT    4    2    8                                                       
CONECT    5    7    9                                                       
CONECT    6   10   12                                                       
CONECT    7    1    2    5                                                  
CONECT    8    3    4   14                                                  
CONECT    9    5   11   13                                                  
CONECT   10    6   13   15                                                  
CONECT   11    9   16   17                                                  
CONECT   12    6                                                            
CONECT   13    9   10                                                       
CONECT   14    8                                                            
CONECT   15   10                                                            
CONECT   16   11                                                            
CONECT   17   11                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0304778
HETATM    1  N1  UNL     1      -4.180   0.620   0.322  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.756   0.861   0.563  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.943   0.547  -0.624  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.182   1.229  -1.795  1.00  0.00           O  
HETATM    5  N2  UNL     1      -1.022  -0.335  -0.608  1.00  0.00           N  
HETATM    6  C3  UNL     1      -0.645  -1.133   0.523  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.761  -1.674   0.227  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.732  -0.587   0.035  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.967  -0.047  -1.214  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.881   0.968  -1.359  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.577   1.467  -0.288  1.00  0.00           C  
HETATM   12  O2  UNL     1       4.509   2.493  -0.402  1.00  0.00           O  
HETATM   13  C9  UNL     1       3.347   0.933   0.956  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.427  -0.091   1.113  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.512  -2.308   0.718  1.00  0.00           C  
HETATM   16  O3  UNL     1      -1.294  -3.085   1.665  1.00  0.00           O  
HETATM   17  O4  UNL     1      -2.561  -2.561  -0.133  1.00  0.00           O  
HETATM   18  H1  UNL     1      -4.568   1.342  -0.328  1.00  0.00           H  
HETATM   19  H2  UNL     1      -4.650   0.716   1.236  1.00  0.00           H  
HETATM   20  H3  UNL     1      -2.675   1.959   0.810  1.00  0.00           H  
HETATM   21  H4  UNL     1      -2.481   0.293   1.458  1.00  0.00           H  
HETATM   22  H5  UNL     1      -2.816   1.999  -1.904  1.00  0.00           H  
HETATM   23  H6  UNL     1      -0.599  -0.494   1.441  1.00  0.00           H  
HETATM   24  H7  UNL     1       1.028  -2.387   1.017  1.00  0.00           H  
HETATM   25  H8  UNL     1       0.698  -2.231  -0.739  1.00  0.00           H  
HETATM   26  H9  UNL     1       1.448  -0.398  -2.100  1.00  0.00           H  
HETATM   27  H10 UNL     1       3.047   1.376  -2.356  1.00  0.00           H  
HETATM   28  H11 UNL     1       4.726   2.930  -1.285  1.00  0.00           H  
HETATM   29  H12 UNL     1       3.879   1.306   1.804  1.00  0.00           H  
HETATM   30  H13 UNL     1       2.290  -0.471   2.117  1.00  0.00           H  
HETATM   31  H14 UNL     1      -2.430  -3.237  -0.870  1.00  0.00           H  
CONECT    1    2   18   19
CONECT    2    3   20   21
CONECT    3    4    5    5
CONECT    4   22
CONECT    5    6
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

HMDB0304778
     RDKit          3D
Glycyl-Tyrosine
 31 31  0  0  0  0  0  0  0  0999 V2000
   -4.1800    0.6198    0.3225 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7557    0.8608    0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427    0.5469   -0.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1825    1.2291   -1.7954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0224   -0.3351   -0.6082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454   -1.1326    0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7607   -1.6736    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7319   -0.5873    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666   -0.0467   -1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8812    0.9681   -1.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5769    1.4667   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5089    2.4929   -0.4016 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473    0.9327    0.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273   -0.0908    1.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5121   -2.3080    0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945   -3.0848    1.6652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5611   -2.5614   -0.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5681    1.3417   -0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6496    0.7159    1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6754    1.9595    0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4812    0.2932    1.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8157    1.9988   -1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5991   -0.4935    1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281   -2.3872    1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6980   -2.2314   -0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476   -0.3984   -2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0467    1.3763   -2.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7256    2.9297   -1.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8785    1.3063    1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2897   -0.4706    2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4297   -3.2369   -0.8702 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
  3  5  2  3
  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
  4 22  1  0
  6 23  1  0
  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 Stereo Labels

Synonyms

Value	Source
2-[(2-Amino-1-hydroxyethylidene)amino]-3-(4-hydroxyphenyl)propanoate	Generator
g-Y dipeptide	HMDB
Gly-tyr	HMDB
Glycine tyrosine dipeptide	HMDB
Glycine-tyrosine dipeptide	HMDB
Glycyltyrosine	HMDB
GY dipeptide	HMDB
L-Glycyl-L-tyrosine	HMDB

Chemical Formula

C₁₁H₁₄N₂O₄

Average Molecular Weight

238.2399

Monoisotopic Molecular Weight

238.095356946

IUPAC Name

2-[(2-amino-1-hydroxyethylidene)amino]-3-(4-hydroxyphenyl)propanoic acid

Traditional Name

2-[(2-amino-1-hydroxyethylidene)amino]-3-(4-hydroxyphenyl)propanoic acid

CAS Registry Number

Not Available

SMILES

NCC(O)=NC(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)

InChI Key

XBGGUPMXALFZOT-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
Tyrosine or derivatives
Phenylalanine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
3-phenylpropanoic-acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Secondary carboxylic acid amide
Carboxamide group
Amino acid
Amino acid or derivatives
Carboxylic acid
Monocarboxylic acid or derivatives
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 homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.2	ALOGPS
logP	-2.1	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	3.28	ChemAxon
pKa (Strongest Basic)	9.11	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.14 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	60.42 m³·mol⁻¹	ChemAxon
Polarizability	23.57 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
AllCCS	[M+H]+	153.503	32859911
AllCCS	[M+H-H2O]+	149.848	32859911
AllCCS	[M+Na]+	157.874	32859911
AllCCS	[M+NH4]+	156.897	32859911
AllCCS	[M-H]-	153.377	32859911
AllCCS	[M+Na-2H]-	153.704	32859911
AllCCS	[M+HCOO]-	154.167	32859911
DeepCCS	[M+H]+	151.016	30932474
DeepCCS	[M-H]-	148.658	30932474
DeepCCS	[M-2H]-	182.298	30932474
DeepCCS	[M+Na]+	157.231	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glycyl-Tyrosine,4TMS,isomer #1	C[Si](C)(C)NCC(=NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2431.5	Semi standard non polar	33892256
Glycyl-Tyrosine,4TMS,isomer #1	C[Si](C)(C)NCC(=NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2316.2	Standard non polar	33892256
Glycyl-Tyrosine,4TMS,isomer #1	C[Si](C)(C)NCC(=NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2686.8	Standard polar	33892256
Glycyl-Tyrosine,4TMS,isomer #2	C[Si](C)(C)OC(CN([Si](C)(C)C)[Si](C)(C)C)=NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	2618.2	Semi standard non polar	33892256
Glycyl-Tyrosine,4TMS,isomer #2	C[Si](C)(C)OC(CN([Si](C)(C)C)[Si](C)(C)C)=NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	2465.8	Standard non polar	33892256
Glycyl-Tyrosine,4TMS,isomer #2	C[Si](C)(C)OC(CN([Si](C)(C)C)[Si](C)(C)C)=NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	2888.9	Standard polar	33892256
Glycyl-Tyrosine,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N=C(CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2515.4	Semi standard non polar	33892256
Glycyl-Tyrosine,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N=C(CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2482.5	Standard non polar	33892256
Glycyl-Tyrosine,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N=C(CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2793.8	Standard polar	33892256
Glycyl-Tyrosine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)CN([Si](C)(C)C)[Si](C)(C)C	2646.0	Semi standard non polar	33892256
Glycyl-Tyrosine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)CN([Si](C)(C)C)[Si](C)(C)C	2454.8	Standard non polar	33892256
Glycyl-Tyrosine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)CN([Si](C)(C)C)[Si](C)(C)C	2860.2	Standard polar	33892256
Glycyl-Tyrosine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2628.7	Semi standard non polar	33892256
Glycyl-Tyrosine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2444.9	Standard non polar	33892256
Glycyl-Tyrosine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2576.3	Standard polar	33892256
Glycyl-Tyrosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC(=NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3263.5	Semi standard non polar	33892256
Glycyl-Tyrosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC(=NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3003.8	Standard non polar	33892256
Glycyl-Tyrosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC(=NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3040.2	Standard polar	33892256
Glycyl-Tyrosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	3520.1	Semi standard non polar	33892256
Glycyl-Tyrosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	3095.0	Standard non polar	33892256
Glycyl-Tyrosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	3156.5	Standard polar	33892256
Glycyl-Tyrosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N=C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3368.5	Semi standard non polar	33892256
Glycyl-Tyrosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N=C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3150.8	Standard non polar	33892256
Glycyl-Tyrosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N=C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3066.5	Standard polar	33892256
Glycyl-Tyrosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N=C(O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3472.7	Semi standard non polar	33892256
Glycyl-Tyrosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N=C(O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3213.3	Standard non polar	33892256
Glycyl-Tyrosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N=C(O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3168.3	Standard polar	33892256
Glycyl-Tyrosine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N=C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3685.8	Semi standard non polar	33892256
Glycyl-Tyrosine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N=C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3247.0	Standard non polar	33892256
Glycyl-Tyrosine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N=C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3006.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glycyl-Tyrosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a59-9800000000-395eb610673b50cd2689	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycyl-Tyrosine GC-MS (2 TMS) - 70eV, Positive	splash10-0l7i-7951000000-c9e34a72c8ebb5e7e58a	2017-10-06	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 - Glycyl-Tyrosine 10V, Positive-QTOF	splash10-05a9-5490000000-0f6456dbefc4b76487a8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyl-Tyrosine 20V, Positive-QTOF	splash10-0540-9610000000-d3c5cc964ce0e985afdf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyl-Tyrosine 40V, Positive-QTOF	splash10-057i-9500000000-7c570bbba8afca76166f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyl-Tyrosine 10V, Negative-QTOF	splash10-000i-0490000000-562c34ff025f9785a07f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyl-Tyrosine 20V, Negative-QTOF	splash10-05au-3930000000-428840ed2e5746dc2a4d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyl-Tyrosine 40V, Negative-QTOF	splash10-006x-9600000000-3c485534dcdb7de3e272	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyl-Tyrosine 10V, Positive-QTOF	splash10-001i-0940000000-2c02e1ce35392d6a710c	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyl-Tyrosine 20V, Positive-QTOF	splash10-053r-0900000000-5bb77701ccb9a3d2c7e7	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyl-Tyrosine 40V, Positive-QTOF	splash10-0a4u-5900000000-6d9a169a3b90fb84bdbf	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyl-Tyrosine 10V, Negative-QTOF	splash10-0059-1900000000-c3f21fd3e0d11d06af20	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyl-Tyrosine 20V, Negative-QTOF	splash10-030r-6900000000-257bb150594ce825793c	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyl-Tyrosine 40V, Negative-QTOF	splash10-0006-9400000000-dfb014f663d8bf93d7df	2021-10-22	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

FDB098203

KNApSAcK ID

Not Available

Chemspider ID

224875

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

256410

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

Not Available

Showing metabocard for Glycyl-Tyrosine (HMDB0304778)

MOL for HMDB0304778 (Glycyl-Tyrosine)

3D MOL for HMDB0304778 (Glycyl-Tyrosine)

3D SDF for HMDB0304778 (Glycyl-Tyrosine)

3D-SDF for HMDB0304778 (Glycyl-Tyrosine)

PDB for HMDB0304778 (Glycyl-Tyrosine)

3D PDB for HMDB0304778 (Glycyl-Tyrosine)

SMILES for HMDB0304778 (Glycyl-Tyrosine)

INCHI for HMDB0304778 (Glycyl-Tyrosine)

Structure for HMDB0304778 (Glycyl-Tyrosine)

3D Structure for HMDB0304778 (Glycyl-Tyrosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra