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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:02:09 UTC

Update Date

2021-09-14 15:41:37 UTC

HMDB ID

HMDB0028699

Secondary Accession Numbers

HMDB28699

Metabolite Identification

Common Name

Alanyltyrosine

Description

Alanyltyrosine, also known as A-Y or L-ala-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. Alanyltyrosine 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 alanyltyrosine a potential biomarker for the consumption of these foods. Alanyltyrosine 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 Alanyltyrosine.

Structure

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

HMDB0028699
     RDKit          3D
Alanyltyrosine
 34 34  0  0  0  0  0  0  0  0999 V2000
   -2.5179    1.6493   -0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9578    0.3179    0.2451 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6161    0.6249    1.5014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8133   -0.5972    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5573   -0.9817    1.6014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0428   -1.0183   -0.6513 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840   -1.8935   -0.5881 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1136   -1.5259    0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7261   -0.2110    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8569   -0.0520   -0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4571    1.1769   -0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9383    2.3009   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5297    3.5579   -0.2364 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8315    2.1672    0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2310    0.9153    0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3779   -3.2687   -0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6019   -3.5043   -0.1588 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4916   -4.3468   -0.1820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1818    2.3065    0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4237    2.1272   -0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7783    1.5389   -1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7039   -0.0965   -0.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3638    1.3267    1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9937   -0.2577    1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187   -0.6572   -1.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124   -1.8639   -1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191   -2.2964    0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6692   -1.6793    1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3101   -0.8975   -1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3388    1.3299   -1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1290    4.3599    0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4221    3.0500    1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3669    0.9301    1.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218   -4.5318   -0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  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
  7 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  6
  3 23  1  0
  3 24  1  0
  6 25  1  0
  7 26  1  6
  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


  Mrv1652304062013202D          

 18 18  0  0  0  0            999 V2000
 2501.0696 2500.6131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2501.0696 2499.7881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7902 2499.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.5047 2499.8003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7902 2498.5638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.0758 2498.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.5047 2498.1502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3551 2501.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.4952 2499.3746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7840 2501.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.4985 2500.6131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7840 2501.8496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6407 2500.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9263 2501.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2117 2500.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2117 2499.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9262 2499.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6407 2499.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16  9  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028699

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N2O4/c1-7(13)11(16)14-10(12(17)18)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)(H,17,18)/t7-,10-/m0/s1

> <INCHI_KEY>
ALZVPLKYDKJKQU-XVKPBYJWSA-N

> <FORMULA>
C12H16N2O4

> <MOLECULAR_WEIGHT>
252.27

> <EXACT_MASS>
252.111007003

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
25.023759334357266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-aminopropanamido]-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-2.15

> <JCHEM_LOGP>
-2.02696121812114

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.53666580795475

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4752877318901283

> <JCHEM_PKA_STRONGEST_BASIC>
8.356536681322039

> <JCHEM_POLAR_SURFACE_AREA>
112.65

> <JCHEM_REFRACTIVITY>
64.39460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-aminopropanamido]-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028699
     RDKit          3D
Alanyltyrosine
 34 34  0  0  0  0  0  0  0  0999 V2000
   -2.5179    1.6493   -0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9578    0.3179    0.2451 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6161    0.6249    1.5014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8133   -0.5972    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5573   -0.9817    1.6014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0428   -1.0183   -0.6513 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840   -1.8935   -0.5881 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1136   -1.5259    0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7261   -0.2110    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8569   -0.0520   -0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4571    1.1769   -0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9383    2.3009   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5297    3.5579   -0.2364 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8315    2.1672    0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2310    0.9153    0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3779   -3.2687   -0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6019   -3.5043   -0.1588 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4916   -4.3468   -0.1820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1818    2.3065    0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4237    2.1272   -0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7783    1.5389   -1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7039   -0.0965   -0.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3638    1.3267    1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9937   -0.2577    1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187   -0.6572   -1.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124   -1.8639   -1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191   -2.2964    0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6692   -1.6793    1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3101   -0.8975   -1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3388    1.3299   -1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1290    4.3599    0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4221    3.0500    1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3669    0.9301    1.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218   -4.5318   -0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  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
  7 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  6
  3 23  1  0
  3 24  1  0
  6 25  1  0
  7 26  1  6
  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    4668.6634667.811   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    4668.6634666.271   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    4670.0084665.526   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    4671.3424666.294   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    4670.0084663.986   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    4668.6754663.214   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0    4671.3424663.214   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0    4667.3304668.579   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0    4661.9914665.499   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0    4669.9974668.579   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0    4671.3314667.811   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    4669.9974670.119   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0    4665.9964667.811   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    4664.6624668.580   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    4663.3294667.810   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    4663.3294666.271   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    4664.6624665.501   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    4665.9964666.271   0.000  0.00  0.00           C+0
CONECT    1    2    8   10                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    1   13                                                       
CONECT    9   16                                                            
CONECT   10    1   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   14   18    8                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17    9                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0028699
HETATM    1  C1  UNL     1      -2.518   1.649  -0.347  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.958   0.318   0.245  1.00  0.00           C  
HETATM    3  N1  UNL     1      -3.616   0.625   1.501  1.00  0.00           N  
HETATM    4  C3  UNL     1      -1.813  -0.597   0.436  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.557  -0.982   1.601  1.00  0.00           O  
HETATM    6  N2  UNL     1      -1.043  -1.018  -0.651  1.00  0.00           N  
HETATM    7  C4  UNL     1       0.084  -1.894  -0.588  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.114  -1.526   0.459  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.726  -0.211   0.279  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.857  -0.052  -0.512  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.457   1.177  -0.689  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.938   2.301  -0.072  1.00  0.00           C  
HETATM   13  O2  UNL     1       3.530   3.558  -0.236  1.00  0.00           O  
HETATM   14  C10 UNL     1       1.831   2.167   0.708  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.231   0.915   0.880  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.378  -3.269  -0.303  1.00  0.00           C  
HETATM   17  O3  UNL     1      -1.602  -3.504  -0.159  1.00  0.00           O  
HETATM   18  O4  UNL     1       0.492  -4.347  -0.182  1.00  0.00           O  
HETATM   19  H1  UNL     1      -2.182   2.307   0.492  1.00  0.00           H  
HETATM   20  H2  UNL     1      -3.424   2.127  -0.761  1.00  0.00           H  
HETATM   21  H3  UNL     1      -1.778   1.539  -1.143  1.00  0.00           H  
HETATM   22  H4  UNL     1      -3.704  -0.097  -0.483  1.00  0.00           H  
HETATM   23  H5  UNL     1      -4.364   1.327   1.307  1.00  0.00           H  
HETATM   24  H6  UNL     1      -3.994  -0.258   1.939  1.00  0.00           H  
HETATM   25  H7  UNL     1      -1.319  -0.657  -1.615  1.00  0.00           H  
HETATM   26  H8  UNL     1       0.612  -1.864  -1.589  1.00  0.00           H  
HETATM   27  H9  UNL     1       1.919  -2.296   0.375  1.00  0.00           H  
HETATM   28  H10 UNL     1       0.669  -1.679   1.468  1.00  0.00           H  
HETATM   29  H11 UNL     1       3.310  -0.897  -1.023  1.00  0.00           H  
HETATM   30  H12 UNL     1       4.339   1.330  -1.301  1.00  0.00           H  
HETATM   31  H13 UNL     1       3.129   4.360   0.227  1.00  0.00           H  
HETATM   32  H14 UNL     1       1.422   3.050   1.195  1.00  0.00           H  
HETATM   33  H15 UNL     1       0.367   0.930   1.521  1.00  0.00           H  
HETATM   34  H16 UNL     1       1.222  -4.532  -0.836  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    4   22
CONECT    3   23   24
CONECT    4    5    5    6
CONECT    6    7   25
CONECT    7    8   16   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

HMDB0028699
     RDKit          3D
Alanyltyrosine
 34 34  0  0  0  0  0  0  0  0999 V2000
   -2.5179    1.6493   -0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9578    0.3179    0.2451 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6161    0.6249    1.5014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8133   -0.5972    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5573   -0.9817    1.6014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0428   -1.0183   -0.6513 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840   -1.8935   -0.5881 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1136   -1.5259    0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7261   -0.2110    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8569   -0.0520   -0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4571    1.1769   -0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9383    2.3009   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5297    3.5579   -0.2364 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8315    2.1672    0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2310    0.9153    0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3779   -3.2687   -0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6019   -3.5043   -0.1588 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4916   -4.3468   -0.1820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1818    2.3065    0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4237    2.1272   -0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7783    1.5389   -1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7039   -0.0965   -0.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3638    1.3267    1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9937   -0.2577    1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187   -0.6572   -1.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124   -1.8639   -1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191   -2.2964    0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6692   -1.6793    1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3101   -0.8975   -1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3388    1.3299   -1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1290    4.3599    0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4221    3.0500    1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3669    0.9301    1.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218   -4.5318   -0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  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
  7 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  6
  3 23  1  0
  3 24  1  0
  6 25  1  0
  7 26  1  6
  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
A-Y	ChEBI
AY	ChEBI
L-Ala-L-tyr	ChEBI
Sarcophagine	HMDB
Ala-tyr	HMDB
L-Alanyl-L-tyrosine	HMDB
Alanyltyrosine, (N-beta-ala-L-tyr)-isomer	HMDB
beta-Alanyl-tyrosine	HMDB
a-Y dipeptide	HMDB
AY dipeptide	HMDB
Alanine tyrosine dipeptide	HMDB
Alanine-tyrosine dipeptide	HMDB
Alanyl-tyrosine	HMDB
N-Alanyltyrosine	HMDB
N-L-Alanyl-L-tyrosine	HMDB
Alanyltyrosine	MeSH

Chemical Formula

C₁₂H₁₆N₂O₄

Average Molecular Weight

252.27

Monoisotopic Molecular Weight

252.111007003

IUPAC Name

(2S)-2-[(2S)-2-aminopropanamido]-3-(4-hydroxyphenyl)propanoic acid

Traditional Name

(2S)-2-[(2S)-2-aminopropanamido]-3-(4-hydroxyphenyl)propanoic acid

CAS Registry Number

3061-88-9

SMILES

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

InChI Identifier

InChI=1S/C12H16N2O4/c1-7(13)11(16)14-10(12(17)18)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)(H,17,18)/t7-,10-/m0/s1

InChI Key

ALZVPLKYDKJKQU-XVKPBYJWSA-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:73395 )

Ontology

Not Available

Feces (PMID: 25486321)

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

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Venison

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

Bovine

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

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	2.1 g/L	ALOGPS
logP	-2.2	ALOGPS
logP	-2	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	3.48	ChemAxon
pKa (Strongest Basic)	8.36	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	25.02 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]+	160.503	30932474
DeepCCS	[M-H]-	158.145	30932474
DeepCCS	[M-2H]-	191.031	30932474
DeepCCS	[M+Na]+	166.596	30932474
AllCCS	[M+H]+	158.5	32859911
AllCCS	[M+H-H2O]+	155.2	32859911
AllCCS	[M+NH4]+	161.6	32859911
AllCCS	[M+Na]+	162.4	32859911
AllCCS	[M-H]-	157.2	32859911
AllCCS	[M+Na-2H]-	157.6	32859911
AllCCS	[M+HCOO]-	158.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Alanyltyrosine	C[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O	3775.2	Standard polar	33892256
Alanyltyrosine	C[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O	2266.9	Standard non polar	33892256
Alanyltyrosine	C[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O	2482.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Alanyltyrosine,1TMS,isomer #1	C[C@H](N)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	2374.3	Semi standard non polar	33892256
Alanyltyrosine,1TMS,isomer #2	C[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	2323.5	Semi standard non polar	33892256
Alanyltyrosine,1TMS,isomer #3	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O	2439.5	Semi standard non polar	33892256
Alanyltyrosine,1TMS,isomer #4	C[C@H](N)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	2328.6	Semi standard non polar	33892256
Alanyltyrosine,2TMS,isomer #1	C[C@H](N)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2332.0	Semi standard non polar	33892256
Alanyltyrosine,2TMS,isomer #2	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	2406.9	Semi standard non polar	33892256
Alanyltyrosine,2TMS,isomer #3	C[C@H](N)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	2342.4	Semi standard non polar	33892256
Alanyltyrosine,2TMS,isomer #4	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	2370.6	Semi standard non polar	33892256
Alanyltyrosine,2TMS,isomer #5	C[C@H](N)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2270.9	Semi standard non polar	33892256
Alanyltyrosine,2TMS,isomer #6	C[C@@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2582.6	Semi standard non polar	33892256
Alanyltyrosine,2TMS,isomer #7	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	2360.5	Semi standard non polar	33892256
Alanyltyrosine,3TMS,isomer #1	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2402.5	Semi standard non polar	33892256
Alanyltyrosine,3TMS,isomer #1	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2343.3	Standard non polar	33892256
Alanyltyrosine,3TMS,isomer #1	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2868.2	Standard polar	33892256
Alanyltyrosine,3TMS,isomer #2	C[C@H](N)C(=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	2354.8	Semi standard non polar	33892256
Alanyltyrosine,3TMS,isomer #2	C[C@H](N)C(=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	2364.6	Standard non polar	33892256
Alanyltyrosine,3TMS,isomer #2	C[C@H](N)C(=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	3109.9	Standard polar	33892256
Alanyltyrosine,3TMS,isomer #3	C[C@@H](C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2532.6	Semi standard non polar	33892256
Alanyltyrosine,3TMS,isomer #3	C[C@@H](C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2448.8	Standard non polar	33892256
Alanyltyrosine,3TMS,isomer #3	C[C@@H](C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3004.1	Standard polar	33892256
Alanyltyrosine,3TMS,isomer #4	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	2398.2	Semi standard non polar	33892256
Alanyltyrosine,3TMS,isomer #4	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	2423.6	Standard non polar	33892256
Alanyltyrosine,3TMS,isomer #4	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	2878.2	Standard polar	33892256
Alanyltyrosine,3TMS,isomer #5	C[C@@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2478.4	Semi standard non polar	33892256
Alanyltyrosine,3TMS,isomer #5	C[C@@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2503.3	Standard non polar	33892256
Alanyltyrosine,3TMS,isomer #5	C[C@@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3001.1	Standard polar	33892256
Alanyltyrosine,3TMS,isomer #6	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2322.5	Semi standard non polar	33892256
Alanyltyrosine,3TMS,isomer #6	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2435.7	Standard non polar	33892256
Alanyltyrosine,3TMS,isomer #6	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2880.9	Standard polar	33892256
Alanyltyrosine,3TMS,isomer #7	C[C@@H](C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2481.1	Semi standard non polar	33892256
Alanyltyrosine,3TMS,isomer #7	C[C@@H](C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2557.0	Standard non polar	33892256
Alanyltyrosine,3TMS,isomer #7	C[C@@H](C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3036.0	Standard polar	33892256
Alanyltyrosine,4TMS,isomer #1	C[C@@H](C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2516.1	Semi standard non polar	33892256
Alanyltyrosine,4TMS,isomer #1	C[C@@H](C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2481.1	Standard non polar	33892256
Alanyltyrosine,4TMS,isomer #1	C[C@@H](C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2729.8	Standard polar	33892256
Alanyltyrosine,4TMS,isomer #2	C[C@H](N[Si](C)(C)C)C(=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	2394.2	Semi standard non polar	33892256
Alanyltyrosine,4TMS,isomer #2	C[C@H](N[Si](C)(C)C)C(=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	2416.9	Standard non polar	33892256
Alanyltyrosine,4TMS,isomer #2	C[C@H](N[Si](C)(C)C)C(=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	2634.4	Standard polar	33892256
Alanyltyrosine,4TMS,isomer #3	C[C@@H](C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2518.7	Semi standard non polar	33892256
Alanyltyrosine,4TMS,isomer #3	C[C@@H](C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2559.9	Standard non polar	33892256
Alanyltyrosine,4TMS,isomer #3	C[C@@H](C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2760.9	Standard polar	33892256
Alanyltyrosine,4TMS,isomer #4	C[C@@H](C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2480.2	Semi standard non polar	33892256
Alanyltyrosine,4TMS,isomer #4	C[C@@H](C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2585.3	Standard non polar	33892256
Alanyltyrosine,4TMS,isomer #4	C[C@@H](C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2734.0	Standard polar	33892256
Alanyltyrosine,5TMS,isomer #1	C[C@@H](C(=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)N([Si](C)(C)C)[Si](C)(C)C	2587.8	Semi standard non polar	33892256
Alanyltyrosine,5TMS,isomer #1	C[C@@H](C(=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)N([Si](C)(C)C)[Si](C)(C)C	2559.9	Standard non polar	33892256
Alanyltyrosine,5TMS,isomer #1	C[C@@H](C(=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)N([Si](C)(C)C)[Si](C)(C)C	2561.3	Standard polar	33892256
Alanyltyrosine,1TBDMS,isomer #1	C[C@H](N)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	2629.5	Semi standard non polar	33892256
Alanyltyrosine,1TBDMS,isomer #2	C[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	2568.5	Semi standard non polar	33892256
Alanyltyrosine,1TBDMS,isomer #3	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O	2673.8	Semi standard non polar	33892256
Alanyltyrosine,1TBDMS,isomer #4	C[C@H](N)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	2604.7	Semi standard non polar	33892256
Alanyltyrosine,2TBDMS,isomer #1	C[C@H](N)C(=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	2853.3	Semi standard non polar	33892256
Alanyltyrosine,2TBDMS,isomer #2	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	2944.6	Semi standard non polar	33892256
Alanyltyrosine,2TBDMS,isomer #3	C[C@H](N)C(=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	2883.4	Semi standard non polar	33892256
Alanyltyrosine,2TBDMS,isomer #4	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	2835.5	Semi standard non polar	33892256
Alanyltyrosine,2TBDMS,isomer #5	C[C@H](N)C(=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	2786.4	Semi standard non polar	33892256
Alanyltyrosine,2TBDMS,isomer #6	C[C@@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3004.0	Semi standard non polar	33892256
Alanyltyrosine,2TBDMS,isomer #7	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	2868.8	Semi standard non polar	33892256
Alanyltyrosine,3TBDMS,isomer #1	C[C@H](N[Si](C)(C)C(C)(C)C)C(=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	3122.5	Semi standard non polar	33892256
Alanyltyrosine,3TBDMS,isomer #1	C[C@H](N[Si](C)(C)C(C)(C)C)C(=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	2947.6	Standard non polar	33892256
Alanyltyrosine,3TBDMS,isomer #1	C[C@H](N[Si](C)(C)C(C)(C)C)C(=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	3136.9	Standard polar	33892256
Alanyltyrosine,3TBDMS,isomer #2	C[C@H](N)C(=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	3080.7	Semi standard non polar	33892256
Alanyltyrosine,3TBDMS,isomer #2	C[C@H](N)C(=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	2918.4	Standard non polar	33892256
Alanyltyrosine,3TBDMS,isomer #2	C[C@H](N)C(=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	3301.5	Standard polar	33892256
Alanyltyrosine,3TBDMS,isomer #3	C[C@@H](C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3313.4	Semi standard non polar	33892256
Alanyltyrosine,3TBDMS,isomer #3	C[C@@H](C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3013.2	Standard non polar	33892256
Alanyltyrosine,3TBDMS,isomer #3	C[C@@H](C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3199.0	Standard polar	33892256
Alanyltyrosine,3TBDMS,isomer #4	C[C@H](N[Si](C)(C)C(C)(C)C)C(=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	3180.1	Semi standard non polar	33892256
Alanyltyrosine,3TBDMS,isomer #4	C[C@H](N[Si](C)(C)C(C)(C)C)C(=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	2984.2	Standard non polar	33892256
Alanyltyrosine,3TBDMS,isomer #4	C[C@H](N[Si](C)(C)C(C)(C)C)C(=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	3144.3	Standard polar	33892256
Alanyltyrosine,3TBDMS,isomer #5	C[C@@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3189.4	Semi standard non polar	33892256
Alanyltyrosine,3TBDMS,isomer #5	C[C@@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3067.6	Standard non polar	33892256
Alanyltyrosine,3TBDMS,isomer #5	C[C@@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3163.4	Standard polar	33892256
Alanyltyrosine,3TBDMS,isomer #6	C[C@H](N[Si](C)(C)C(C)(C)C)C(=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	3031.9	Semi standard non polar	33892256
Alanyltyrosine,3TBDMS,isomer #6	C[C@H](N[Si](C)(C)C(C)(C)C)C(=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	3028.0	Standard non polar	33892256
Alanyltyrosine,3TBDMS,isomer #6	C[C@H](N[Si](C)(C)C(C)(C)C)C(=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	3118.4	Standard polar	33892256
Alanyltyrosine,3TBDMS,isomer #7	C[C@@H](C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3183.2	Semi standard non polar	33892256
Alanyltyrosine,3TBDMS,isomer #7	C[C@@H](C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3095.0	Standard non polar	33892256
Alanyltyrosine,3TBDMS,isomer #7	C[C@@H](C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3195.3	Standard polar	33892256
Alanyltyrosine,4TBDMS,isomer #1	C[C@@H](C(=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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3501.8	Semi standard non polar	33892256
Alanyltyrosine,4TBDMS,isomer #1	C[C@@H](C(=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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3193.7	Standard non polar	33892256
Alanyltyrosine,4TBDMS,isomer #1	C[C@@H](C(=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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3058.2	Standard polar	33892256
Alanyltyrosine,4TBDMS,isomer #2	C[C@H](N[Si](C)(C)C(C)(C)C)C(=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	3359.2	Semi standard non polar	33892256
Alanyltyrosine,4TBDMS,isomer #2	C[C@H](N[Si](C)(C)C(C)(C)C)C(=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	3150.0	Standard non polar	33892256
Alanyltyrosine,4TBDMS,isomer #2	C[C@H](N[Si](C)(C)C(C)(C)C)C(=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	3036.3	Standard polar	33892256
Alanyltyrosine,4TBDMS,isomer #3	C[C@@H](C(=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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3489.9	Semi standard non polar	33892256
Alanyltyrosine,4TBDMS,isomer #3	C[C@@H](C(=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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3236.3	Standard non polar	33892256
Alanyltyrosine,4TBDMS,isomer #3	C[C@@H](C(=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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3068.8	Standard polar	33892256
Alanyltyrosine,4TBDMS,isomer #4	C[C@@H](C(=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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3377.0	Semi standard non polar	33892256
Alanyltyrosine,4TBDMS,isomer #4	C[C@@H](C(=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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3291.5	Standard non polar	33892256
Alanyltyrosine,4TBDMS,isomer #4	C[C@@H](C(=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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3050.6	Standard polar	33892256
Alanyltyrosine,5TBDMS,isomer #1	C[C@@H](C(=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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3708.5	Semi standard non polar	33892256
Alanyltyrosine,5TBDMS,isomer #1	C[C@@H](C(=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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3411.0	Standard non polar	33892256
Alanyltyrosine,5TBDMS,isomer #1	C[C@@H](C(=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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3020.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Alanyltyrosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyltyrosine 10V, Positive-QTOF	splash10-0zg0-3290000000-f45a40ff3307559f19a5	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyltyrosine 20V, Positive-QTOF	splash10-0006-9410000000-787eb93d4084e194e291	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyltyrosine 40V, Positive-QTOF	splash10-0a6r-9700000000-b8359b0fe1f21bb33a87	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyltyrosine 10V, Negative-QTOF	splash10-0udi-0190000000-65bbd7bd1163fd809304	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyltyrosine 20V, Negative-QTOF	splash10-0kh9-5970000000-3e0d756701f02b2e165c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyltyrosine 40V, Negative-QTOF	splash10-00el-9600000000-90eb38acf44828187862	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyltyrosine 10V, Positive-QTOF	splash10-0uei-0950000000-f55d032f6d91126c2690	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyltyrosine 20V, Positive-QTOF	splash10-000i-2900000000-317423810ae3ad6245df	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyltyrosine 40V, Positive-QTOF	splash10-0006-9600000000-753679a1082c49e5e9a8	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyltyrosine 10V, Negative-QTOF	splash10-0udi-4290000000-f21ac3842b7dc657fa09	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyltyrosine 20V, Negative-QTOF	splash10-00el-9600000000-a56315eb353ca96d1f49	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyltyrosine 40V, Negative-QTOF	splash10-05tf-9700000000-f7f1c289a754d3e34b83	2021-10-11	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

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

FDB111756

KNApSAcK ID

Not Available

Chemspider ID

83903

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

92946

PDB ID

Not Available

ChEBI ID

73395

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 ]
Wink DA, Nims RW, Darbyshire JF, Christodoulou D, Hanbauer I, Cox GW, Laval F, Laval J, Cook JA, Krishna MC, et al.: Reaction kinetics for nitrosation of cysteine and glutathione in aerobic nitric oxide solutions at neutral pH. Insights into the fate and physiological effects of intermediates generated in the NO/O2 reaction. Chem Res Toxicol. 1994 Jul-Aug;7(4):519-25. [PubMed:7981416 ]
El'chinova GI, Roshchina IuV, Zinchenko RA, Zinchenko SP, Ginter EK: [Population genetic study of the Alatyr region of the Republic of Chuvashiia]. Genetika. 2002 Feb;38(2):251-8. [PubMed:11898615 ]
Perez M, Wappner P, Quesada-Allue LA: Catecholamine-beta-alanyl ligase in the medfly Ceratitis capitata. Insect Biochem Mol Biol. 2002 Jun;32(6):617-25. [PubMed:12020836 ]
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 ]
Bumpus JA, Trax M, Reisdorph A, Boyd C, Gilbert D, Techau S, Ventullo RM: An in silico analysis of cytochrome c from Phanerochaete chrysosporium: its amino acid sequence and characterization of gene structural elements. In Silico Biol. 2008;8(1):1-13. [PubMed:18430985 ]
Zinchenko RA, Zinchenko SP, Galkina VA, El'chinova GI, Nurbaev SD, Poliakov AV, Nekrasova NIu, Ginter EK: [Prevalence and molecular-genetic typing of nonsyndromal neurosensory deafness in the Chuvash Republic]. Genetika. 2003 Sep;39(9):1275-84. [PubMed:14582398 ]

Showing metabocard for Alanyltyrosine (HMDB0028699)

MOL for HMDB0028699 (Alanyltyrosine)

3D MOL for HMDB0028699 (Alanyltyrosine)

3D SDF for HMDB0028699 (Alanyltyrosine)

3D-SDF for HMDB0028699 (Alanyltyrosine)

PDB for HMDB0028699 (Alanyltyrosine)

3D PDB for HMDB0028699 (Alanyltyrosine)

SMILES for HMDB0028699 (Alanyltyrosine)

INCHI for HMDB0028699 (Alanyltyrosine)

Structure for HMDB0028699 (Alanyltyrosine)

3D Structure for HMDB0028699 (Alanyltyrosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra