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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:03:41 UTC

Update Date

2021-09-14 15:19:34 UTC

HMDB ID

HMDB0029098

Secondary Accession Numbers

HMDB29098

Metabolite Identification

Common Name

Tyrosyl-Alanine

Description

Tyrosyl-Alanine is a dipeptide composed of tyrosine and alanine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an 'Expected' metabolite.

Structure

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

HMDB0259335
     RDKit          3D
Tyr-Ala
 34 34  0  0  0  0  0  0  0  0999 V2000
   -4.0438    1.0452   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6029   -0.1914   -0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1757   -0.2994   -0.8265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4007   -0.5330    0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9258   -0.6503    1.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0836   -0.6549    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6125   -0.8883    1.5852 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293    0.6609   -0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0883    0.5755   -0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7554    0.0989   -1.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1319    0.0337   -1.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9034    0.4358   -0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2924    0.3605   -0.5303 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2298    0.9051    0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449    0.9797    0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1451   -1.4333   -0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4084   -2.3859    0.2387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5059   -1.5492    0.1237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4475    1.2792    0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9618    1.8959   -0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1203    0.9507    0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0357   -0.1374   -1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7049   -0.2085   -1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394   -1.5001   -0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629   -0.3611    2.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4721   -1.9193    1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299    0.8299   -1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293    1.4578    0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566   -0.2142   -2.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6125   -0.3443   -2.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8053    0.6648    0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    1.2197    1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3535    1.3540    1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2048   -1.4769   -0.6041 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
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  2 16  1  0
 16 17  2  0
 16 18  1  0
 15  9  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
 10 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 18 34  1  0
M  END


  Mrv1652304062014202D          

 18 18  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   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   -0.4125    0.0000 O   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
    0.0000   -2.4750    0.0000 N   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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  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
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029098

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N2O4/c1-7(12(17)18)14-11(16)10(13)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)(H,17,18)

> <INCHI_KEY>
NLKUJNGEGZDXGO-UHFFFAOYSA-N

> <FORMULA>
C12H16N2O4

> <MOLECULAR_WEIGHT>
252.2664

> <EXACT_MASS>
252.11100701

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
25.686236315863916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.11

> <JCHEM_LOGP>
-2.027633754392259

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.518614794118252

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.549345954204741

> <JCHEM_PKA_STRONGEST_BASIC>
8.020689037226434

> <JCHEM_POLAR_SURFACE_AREA>
112.65

> <JCHEM_REFRACTIVITY>
64.39460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259335
     RDKit          3D
Tyr-Ala
 34 34  0  0  0  0  0  0  0  0999 V2000
   -4.0438    1.0452   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6029   -0.1914   -0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1757   -0.2994   -0.8265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4007   -0.5330    0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9258   -0.6503    1.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0836   -0.6549    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6125   -0.8883    1.5852 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293    0.6609   -0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0883    0.5755   -0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7554    0.0989   -1.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1319    0.0337   -1.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9034    0.4358   -0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2924    0.3605   -0.5303 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2298    0.9051    0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449    0.9797    0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1451   -1.4333   -0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4084   -2.3859    0.2387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5059   -1.5492    0.1237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4475    1.2792    0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9618    1.8959   -0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1203    0.9507    0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0357   -0.1374   -1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7049   -0.2085   -1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394   -1.5001   -0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629   -0.3611    2.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4721   -1.9193    1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299    0.8299   -1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293    1.4578    0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566   -0.2142   -2.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6125   -0.3443   -2.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8053    0.6648    0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    1.2197    1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3535    1.3540    1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2048   -1.4769   -0.6041 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
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  2 16  1  0
 16 17  2  0
 16 18  1  0
 15  9  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
 10 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 18 34  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       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.000  -4.620   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14    9                                                       
CONECT   16    2   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0029098
HETATM    1  C1  UNL     1       3.975   0.172  -0.654  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.619  -0.452  -0.318  1.00  0.00           C  
HETATM    3  N1  UNL     1       1.665   0.590  -0.066  1.00  0.00           N  
HETATM    4  C3  UNL     1       1.038   0.711   1.211  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.328  -0.104   2.117  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.058   1.765   1.502  1.00  0.00           C  
HETATM    7  N2  UNL     1      -0.142   2.658   0.377  1.00  0.00           N  
HETATM    8  C5  UNL     1      -1.230   1.135   1.958  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.860   0.235   0.988  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.617  -1.121   0.936  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.273  -1.850  -0.028  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.145  -1.242  -0.913  1.00  0.00           C  
HETATM   13  O2  UNL     1      -3.803  -2.006  -1.889  1.00  0.00           O  
HETATM   14  C10 UNL     1      -3.403   0.111  -0.880  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.746   0.842   0.087  1.00  0.00           C  
HETATM   16  C12 UNL     1       2.233  -1.343  -1.424  1.00  0.00           C  
HETATM   17  O3  UNL     1       1.156  -1.155  -2.049  1.00  0.00           O  
HETATM   18  O4  UNL     1       3.087  -2.384  -1.748  1.00  0.00           O  
HETATM   19  H1  UNL     1       4.113   0.280  -1.748  1.00  0.00           H  
HETATM   20  H2  UNL     1       4.801  -0.451  -0.252  1.00  0.00           H  
HETATM   21  H3  UNL     1       4.079   1.169  -0.206  1.00  0.00           H  
HETATM   22  H4  UNL     1       2.768  -1.094   0.589  1.00  0.00           H  
HETATM   23  H5  UNL     1       1.451   1.247  -0.843  1.00  0.00           H  
HETATM   24  H6  UNL     1       0.434   2.379   2.344  1.00  0.00           H  
HETATM   25  H7  UNL     1       0.728   3.182   0.137  1.00  0.00           H  
HETATM   26  H8  UNL     1      -0.374   2.067  -0.453  1.00  0.00           H  
HETATM   27  H9  UNL     1      -1.975   1.897   2.263  1.00  0.00           H  
HETATM   28  H10 UNL     1      -1.045   0.532   2.886  1.00  0.00           H  
HETATM   29  H11 UNL     1      -0.929  -1.568   1.646  1.00  0.00           H  
HETATM   30  H12 UNL     1      -2.074  -2.929  -0.064  1.00  0.00           H  
HETATM   31  H13 UNL     1      -4.706  -2.387  -1.595  1.00  0.00           H  
HETATM   32  H14 UNL     1      -4.095   0.534  -1.596  1.00  0.00           H  
HETATM   33  H15 UNL     1      -2.941   1.913   0.125  1.00  0.00           H  
HETATM   34  H16 UNL     1       2.829  -3.335  -1.529  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   16   22
CONECT    3    4   23
CONECT    4    5    5    6
CONECT    6    7    8   24
CONECT    7   25   26
CONECT    8    9   27   28
CONECT    9   10   10   15
CONECT   10   11   29
CONECT   11   12   12   30
CONECT   12   13   14
CONECT   13   31
CONECT   14   15   15   32
CONECT   15   33
CONECT   16   17   17   18
CONECT   18   34
END

HMDB0259335
     RDKit          3D
Tyr-Ala
 34 34  0  0  0  0  0  0  0  0999 V2000
   -4.0438    1.0452   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6029   -0.1914   -0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1757   -0.2994   -0.8265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4007   -0.5330    0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9258   -0.6503    1.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0836   -0.6549    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6125   -0.8883    1.5852 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293    0.6609   -0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0883    0.5755   -0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7554    0.0989   -1.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1319    0.0337   -1.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9034    0.4358   -0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2924    0.3605   -0.5303 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2298    0.9051    0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449    0.9797    0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1451   -1.4333   -0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4084   -2.3859    0.2387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5059   -1.5492    0.1237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4475    1.2792    0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9618    1.8959   -0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1203    0.9507    0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0357   -0.1374   -1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7049   -0.2085   -1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394   -1.5001   -0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629   -0.3611    2.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4721   -1.9193    1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299    0.8299   -1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293    1.4578    0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566   -0.2142   -2.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6125   -0.3443   -2.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8053    0.6648    0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    1.2197    1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3535    1.3540    1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2048   -1.4769   -0.6041 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
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  2 16  1  0
 16 17  2  0
 16 18  1  0
 15  9  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
 10 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 18 34  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-Tyrosyl-L-alanine	HMDB
Tyr-ala	HMDB
Tyrosine alanine dipeptide	HMDB
Tyrosine-alanine dipeptide	HMDB
Tyrosylalanine	HMDB
Y-a dipeptide	HMDB
YA dipeptide	HMDB
2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}propanoate	Generator, HMDB

Chemical Formula

C₁₂H₁₆N₂O₄

Average Molecular Weight

252.2664

Monoisotopic Molecular Weight

252.11100701

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C12H16N2O4/c1-7(12(17)18)14-11(16)10(13)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)(H,17,18)

InChI Key

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-2.03	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.03 g/L	ALOGPS
logP	-2.1	ALOGPS
logP	-2	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	3.55	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	64.39 m³·mol⁻¹	ChemAxon
Polarizability	25.69 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
DarkChem	[M+H]+	158.846	31661259
DarkChem	[M-H]-	156.216	31661259
DeepCCS	[M+H]+	157.302	30932474
DeepCCS	[M-H]-	154.944	30932474
DeepCCS	[M-2H]-	187.953	30932474
DeepCCS	[M+Na]+	163.396	30932474
AllCCS	[M+H]+	158.2	32859911
AllCCS	[M+H-H2O]+	154.8	32859911
AllCCS	[M+NH4]+	161.5	32859911
AllCCS	[M+Na]+	162.4	32859911
AllCCS	[M-H]-	158.6	32859911
AllCCS	[M+Na-2H]-	158.9	32859911
AllCCS	[M+HCOO]-	159.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tyrosyl-Alanine	CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(O)=O	3664.7	Standard polar	33892256
Tyrosyl-Alanine	CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(O)=O	2191.8	Standard non polar	33892256
Tyrosyl-Alanine	CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(O)=O	2618.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tyrosyl-Alanine,1TMS,isomer #1	CC(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	2397.3	Semi standard non polar	33892256
Tyrosyl-Alanine,1TMS,isomer #2	CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	2359.7	Semi standard non polar	33892256
Tyrosyl-Alanine,1TMS,isomer #3	CC(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=O)O	2405.5	Semi standard non polar	33892256
Tyrosyl-Alanine,1TMS,isomer #4	CC(C(=O)O)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	2429.8	Semi standard non polar	33892256
Tyrosyl-Alanine,2TMS,isomer #1	CC(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2365.6	Semi standard non polar	33892256
Tyrosyl-Alanine,2TMS,isomer #2	CC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)O	2405.4	Semi standard non polar	33892256
Tyrosyl-Alanine,2TMS,isomer #3	CC(C(=O)O)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2386.1	Semi standard non polar	33892256
Tyrosyl-Alanine,2TMS,isomer #4	CC(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2355.8	Semi standard non polar	33892256
Tyrosyl-Alanine,2TMS,isomer #5	CC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	2328.4	Semi standard non polar	33892256
Tyrosyl-Alanine,2TMS,isomer #6	CC(C(=O)O)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	2429.0	Semi standard non polar	33892256
Tyrosyl-Alanine,2TMS,isomer #7	CC(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2557.6	Semi standard non polar	33892256
Tyrosyl-Alanine,3TMS,isomer #1	CC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2389.3	Semi standard non polar	33892256
Tyrosyl-Alanine,3TMS,isomer #1	CC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2332.3	Standard non polar	33892256
Tyrosyl-Alanine,3TMS,isomer #2	CC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2403.8	Semi standard non polar	33892256
Tyrosyl-Alanine,3TMS,isomer #2	CC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2368.0	Standard non polar	33892256
Tyrosyl-Alanine,3TMS,isomer #3	CC(C(=O)O)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	2441.0	Semi standard non polar	33892256
Tyrosyl-Alanine,3TMS,isomer #3	CC(C(=O)O)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	2398.7	Standard non polar	33892256
Tyrosyl-Alanine,3TMS,isomer #4	CC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2564.6	Semi standard non polar	33892256
Tyrosyl-Alanine,3TMS,isomer #4	CC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2425.3	Standard non polar	33892256
Tyrosyl-Alanine,3TMS,isomer #5	CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	2345.0	Semi standard non polar	33892256
Tyrosyl-Alanine,3TMS,isomer #5	CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	2441.4	Standard non polar	33892256
Tyrosyl-Alanine,3TMS,isomer #6	CC(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2490.1	Semi standard non polar	33892256
Tyrosyl-Alanine,3TMS,isomer #6	CC(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2469.2	Standard non polar	33892256
Tyrosyl-Alanine,3TMS,isomer #7	CC(C(=O)O)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2525.4	Semi standard non polar	33892256
Tyrosyl-Alanine,3TMS,isomer #7	CC(C(=O)O)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2532.4	Standard non polar	33892256
Tyrosyl-Alanine,4TMS,isomer #1	CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	2423.5	Semi standard non polar	33892256
Tyrosyl-Alanine,4TMS,isomer #1	CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	2422.3	Standard non polar	33892256
Tyrosyl-Alanine,4TMS,isomer #2	CC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2527.2	Semi standard non polar	33892256
Tyrosyl-Alanine,4TMS,isomer #2	CC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2454.6	Standard non polar	33892256
Tyrosyl-Alanine,4TMS,isomer #3	CC(C(=O)O)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2580.4	Semi standard non polar	33892256
Tyrosyl-Alanine,4TMS,isomer #3	CC(C(=O)O)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2527.5	Standard non polar	33892256
Tyrosyl-Alanine,4TMS,isomer #4	CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2507.3	Semi standard non polar	33892256
Tyrosyl-Alanine,4TMS,isomer #4	CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2581.2	Standard non polar	33892256
Tyrosyl-Alanine,5TMS,isomer #1	CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2612.0	Semi standard non polar	33892256
Tyrosyl-Alanine,5TMS,isomer #1	CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2555.5	Standard non polar	33892256
Tyrosyl-Alanine,1TBDMS,isomer #1	CC(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	2667.5	Semi standard non polar	33892256
Tyrosyl-Alanine,1TBDMS,isomer #2	CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	2640.7	Semi standard non polar	33892256
Tyrosyl-Alanine,1TBDMS,isomer #3	CC(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)O	2653.0	Semi standard non polar	33892256
Tyrosyl-Alanine,1TBDMS,isomer #4	CC(C(=O)O)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	2661.9	Semi standard non polar	33892256
Tyrosyl-Alanine,2TBDMS,isomer #1	CC(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	2909.8	Semi standard non polar	33892256
Tyrosyl-Alanine,2TBDMS,isomer #2	CC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)O	2948.2	Semi standard non polar	33892256
Tyrosyl-Alanine,2TBDMS,isomer #3	CC(C(=O)O)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	2936.7	Semi standard non polar	33892256
Tyrosyl-Alanine,2TBDMS,isomer #4	CC(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2841.6	Semi standard non polar	33892256
Tyrosyl-Alanine,2TBDMS,isomer #5	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	2830.1	Semi standard non polar	33892256
Tyrosyl-Alanine,2TBDMS,isomer #6	CC(C(=O)O)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2910.1	Semi standard non polar	33892256
Tyrosyl-Alanine,2TBDMS,isomer #7	CC(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2975.0	Semi standard non polar	33892256
Tyrosyl-Alanine,3TBDMS,isomer #1	CC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3131.8	Semi standard non polar	33892256
Tyrosyl-Alanine,3TBDMS,isomer #1	CC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2939.6	Standard non polar	33892256
Tyrosyl-Alanine,3TBDMS,isomer #2	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3131.6	Semi standard non polar	33892256
Tyrosyl-Alanine,3TBDMS,isomer #2	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	2960.9	Standard non polar	33892256
Tyrosyl-Alanine,3TBDMS,isomer #3	CC(C(=O)O)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3195.8	Semi standard non polar	33892256
Tyrosyl-Alanine,3TBDMS,isomer #3	CC(C(=O)O)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2985.3	Standard non polar	33892256
Tyrosyl-Alanine,3TBDMS,isomer #4	CC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3297.2	Semi standard non polar	33892256
Tyrosyl-Alanine,3TBDMS,isomer #4	CC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2992.5	Standard non polar	33892256
Tyrosyl-Alanine,3TBDMS,isomer #5	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3051.2	Semi standard non polar	33892256
Tyrosyl-Alanine,3TBDMS,isomer #5	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3041.6	Standard non polar	33892256
Tyrosyl-Alanine,3TBDMS,isomer #6	CC(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3192.7	Semi standard non polar	33892256
Tyrosyl-Alanine,3TBDMS,isomer #6	CC(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3033.5	Standard non polar	33892256
Tyrosyl-Alanine,3TBDMS,isomer #7	CC(C(=O)O)N(C(=O)C(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	3213.0	Semi standard non polar	33892256
Tyrosyl-Alanine,3TBDMS,isomer #7	CC(C(=O)O)N(C(=O)C(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	3076.0	Standard non polar	33892256
Tyrosyl-Alanine,4TBDMS,isomer #1	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3374.7	Semi standard non polar	33892256
Tyrosyl-Alanine,4TBDMS,isomer #1	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3177.8	Standard non polar	33892256
Tyrosyl-Alanine,4TBDMS,isomer #2	CC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3500.7	Semi standard non polar	33892256
Tyrosyl-Alanine,4TBDMS,isomer #2	CC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3171.3	Standard non polar	33892256
Tyrosyl-Alanine,4TBDMS,isomer #3	CC(C(=O)O)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3529.6	Semi standard non polar	33892256
Tyrosyl-Alanine,4TBDMS,isomer #3	CC(C(=O)O)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3224.5	Standard non polar	33892256
Tyrosyl-Alanine,4TBDMS,isomer #4	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(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	3408.2	Semi standard non polar	33892256
Tyrosyl-Alanine,4TBDMS,isomer #4	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(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	3282.2	Standard non polar	33892256
Tyrosyl-Alanine,5TBDMS,isomer #1	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3744.1	Semi standard non polar	33892256
Tyrosyl-Alanine,5TBDMS,isomer #1	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3416.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Alanine GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-2910000000-8bac1070dbd68b12de4e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Alanine GC-MS (2 TMS) - 70eV, Positive	splash10-000i-3910000000-1f4411550a168051fb19	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Alanine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Alanine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Alanine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Alanine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Alanine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Alanine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Alanine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Alanine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Alanine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Alanine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Alanine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Alanine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Alanine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Alanine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Alanine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Alanine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Alanine GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Alanine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Alanine GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Alanine GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Alanine GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Alanine GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Alanine GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Alanine 10V, Positive-QTOF	splash10-0f79-1490000000-d06b0e218b51f63e5c90	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Alanine 20V, Positive-QTOF	splash10-00ko-5920000000-8a5ade378cd8e5156254	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Alanine 40V, Positive-QTOF	splash10-0a4i-4900000000-c5d0d7af3349803f45ee	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Alanine 10V, Negative-QTOF	splash10-0udi-0090000000-71bf950ac9e882875266	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Alanine 20V, Negative-QTOF	splash10-0kh0-7490000000-441ab045eca1016974dc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Alanine 40V, Negative-QTOF	splash10-00dr-9300000000-4a787d27bb5ac08a736f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Alanine 10V, Positive-QTOF	splash10-000i-0930000000-c158d1854b552296302c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Alanine 20V, Positive-QTOF	splash10-05tr-1900000000-8f7ab3a1df27eba36822	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Alanine 40V, Positive-QTOF	splash10-0aov-5900000000-223ecee2494064a02687	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Alanine 10V, Negative-QTOF	splash10-0udr-4390000000-2a2c1e85859b468c9957	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Alanine 20V, Negative-QTOF	splash10-0a4l-4910000000-8fdb53b0e5f9bd0aff29	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Alanine 40V, Negative-QTOF	splash10-0006-9300000000-7a386fa7b77f93b771f5	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

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
Feces	Detected but not Quantified	Not Quantified	Not Specified	Both	Normal	25486321	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	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

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

FDB112102

KNApSAcK ID

Not Available

Chemspider ID

3293501

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4078684

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

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 ]
Stearns JA, Guidi M, Boyarkin OV, Rizzo TR: Conformation-specific infrared and ultraviolet spectroscopy of tyrosine-based protonated dipeptides. J Chem Phys. 2007 Oct 21;127(15):154322. [PubMed:17949164 ]
Simpkins C: A new cytochrome C reducing dipeptide. J Natl Med Assoc. 1990 Feb;82(2):113-6. [PubMed:2154586 ]

Showing metabocard for Tyrosyl-Alanine (HMDB0029098)

MOL for HMDB0029098 (Tyrosyl-Alanine)

3D MOL for HMDB0029098 (Tyrosyl-Alanine)

3D SDF for HMDB0029098 (Tyrosyl-Alanine)

3D-SDF for HMDB0029098 (Tyrosyl-Alanine)

PDB for HMDB0029098 (Tyrosyl-Alanine)

3D PDB for HMDB0029098 (Tyrosyl-Alanine)

SMILES for HMDB0029098 (Tyrosyl-Alanine)

INCHI for HMDB0029098 (Tyrosyl-Alanine)

Structure for HMDB0029098 (Tyrosyl-Alanine)

3D Structure for HMDB0029098 (Tyrosyl-Alanine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra