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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 12:20:22 UTC

Update Date

2021-09-24 12:20:22 UTC

HMDB ID

HMDB0304776

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Alanyl-Tyrosine

Description

Alanyl-tyrosine belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review a significant number of articles have been published on Alanyl-tyrosine.

Structure

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

HMDB0304776
     RDKit          3D
Alanyl-Tyrosine
 34 34  0  0  0  0  0  0  0  0999 V2000
   -4.5099    1.1258    0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8882   -0.2280    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9529   -0.5305   -1.1964 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4926   -0.2959    0.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2449   -0.0614    2.0553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5655   -0.5704   -0.1008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1597   -0.6673    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5512    0.4522   -0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9926    0.5054   -0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911   -0.1680   -0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2410   -0.0959   -0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7366    0.6429    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1148    0.6998    0.5742 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8314    1.3196    1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4642    1.2515    0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425   -2.0032   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5316   -2.3509    0.1435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4868   -2.9548   -0.6529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3521    1.0084    1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9308    1.5517   -0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7282    1.8258    0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4501   -1.0309    0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500    0.0180   -1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7770   -1.5727   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8363    0.5047    2.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0901   -0.5386    1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717    1.4028   -0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3213    0.4053   -1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726   -0.7784   -1.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9412   -0.6410   -1.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4412    1.2474    1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1947    1.9004    1.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8311    1.8135    1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3556   -3.1873   -0.1621 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  1  0
  4  6  2  3
  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  0
  3 23  1  0
  3 24  1  0
  5 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


  Mrv1652304032018432D          

 18 18  0  0  0  0            999 V2000
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  1  1  0  0  0  0
  8  2  2  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 14 10  1  4  0  0  0
 14 11  2  0  0  0  0
 15  9  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  2  0  0  0  0
 18 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304776

> <DATABASE_NAME>
hmdb

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

> <INCHI_KEY>
ALZVPLKYDKJKQU-UHFFFAOYSA-N

> <FORMULA>
C12H16N2O4

> <MOLECULAR_WEIGHT>
252.2664

> <EXACT_MASS>
252.11100701

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
24.972502861561612

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.02

> <JCHEM_LOGP>
-1.4895267005848927

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.09624011052935

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2505399121492724

> <JCHEM_PKA_STRONGEST_BASIC>
9.839682019778913

> <JCHEM_POLAR_SURFACE_AREA>
116.14

> <JCHEM_REFRACTIVITY>
64.9163

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.26e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304776
     RDKit          3D
Alanyl-Tyrosine
 34 34  0  0  0  0  0  0  0  0999 V2000
   -4.5099    1.1258    0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8882   -0.2280    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9529   -0.5305   -1.1964 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4926   -0.2959    0.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2449   -0.0614    2.0553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5655   -0.5704   -0.1008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1597   -0.6673    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5512    0.4522   -0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9926    0.5054   -0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911   -0.1680   -0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2410   -0.0959   -0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7366    0.6429    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1148    0.6998    0.5742 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8314    1.3196    1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4642    1.2515    0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425   -2.0032   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5316   -2.3509    0.1435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4868   -2.9548   -0.6529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3521    1.0084    1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9308    1.5517   -0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7282    1.8258    0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4501   -1.0309    0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500    0.0180   -1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7770   -1.5727   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8363    0.5047    2.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0901   -0.5386    1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717    1.4028   -0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3213    0.4053   -1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726   -0.7784   -1.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9412   -0.6410   -1.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4412    1.2474    1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1947    1.9004    1.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8311    1.8135    1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3556   -3.1873   -0.1621 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  1  0
  4  6  2  3
  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  0
  3 23  1  0
  3 24  1  0
  5 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                                 03-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-20         0                                  
HETATM    1  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       0.000  -7.700   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       0.000  -4.620   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    4    8                                                       
CONECT    3    5    8                                                       
CONECT    4    2    9                                                       
CONECT    5    3    9                                                       
CONECT    6    8   10                                                       
CONECT    7    1   11   13                                                  
CONECT    8    2    3    6                                                  
CONECT    9    4    5   15                                                  
CONECT   10    6   12   14                                                  
CONECT   11    7   14   16                                                  
CONECT   12   10   17   18                                                  
CONECT   13    7                                                            
CONECT   14   10   11                                                       
CONECT   15    9                                                            
CONECT   16   11                                                            
CONECT   17   12                                                            
CONECT   18   12                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0304776
HETATM    1  C1  UNL     1      -4.510   1.126   0.436  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.888  -0.228   0.222  1.00  0.00           C  
HETATM    3  N1  UNL     1      -3.953  -0.530  -1.196  1.00  0.00           N  
HETATM    4  C3  UNL     1      -2.493  -0.296   0.723  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.245  -0.061   2.055  1.00  0.00           O  
HETATM    6  N2  UNL     1      -1.566  -0.570  -0.101  1.00  0.00           N  
HETATM    7  C4  UNL     1      -0.160  -0.667   0.261  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.551   0.452  -0.459  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.993   0.505  -0.207  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.891  -0.168  -0.995  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.241  -0.096  -0.728  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.737   0.643   0.324  1.00  0.00           C  
HETATM   13  O2  UNL     1       6.115   0.700   0.574  1.00  0.00           O  
HETATM   14  C10 UNL     1       3.831   1.320   1.116  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.464   1.252   0.852  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.342  -2.003  -0.074  1.00  0.00           C  
HETATM   17  O3  UNL     1       1.532  -2.351   0.144  1.00  0.00           O  
HETATM   18  O4  UNL     1      -0.487  -2.955  -0.653  1.00  0.00           O  
HETATM   19  H1  UNL     1      -5.352   1.008   1.134  1.00  0.00           H  
HETATM   20  H2  UNL     1      -4.931   1.552  -0.508  1.00  0.00           H  
HETATM   21  H3  UNL     1      -3.728   1.826   0.783  1.00  0.00           H  
HETATM   22  H4  UNL     1      -4.450  -1.031   0.751  1.00  0.00           H  
HETATM   23  H5  UNL     1      -3.250   0.018  -1.747  1.00  0.00           H  
HETATM   24  H6  UNL     1      -3.777  -1.573  -1.319  1.00  0.00           H  
HETATM   25  H7  UNL     1      -2.836   0.505   2.658  1.00  0.00           H  
HETATM   26  H8  UNL     1      -0.090  -0.539   1.361  1.00  0.00           H  
HETATM   27  H9  UNL     1       0.072   1.403  -0.091  1.00  0.00           H  
HETATM   28  H10 UNL     1       0.321   0.405  -1.541  1.00  0.00           H  
HETATM   29  H11 UNL     1       2.573  -0.778  -1.854  1.00  0.00           H  
HETATM   30  H12 UNL     1       4.941  -0.641  -1.370  1.00  0.00           H  
HETATM   31  H13 UNL     1       6.441   1.247   1.349  1.00  0.00           H  
HETATM   32  H14 UNL     1       4.195   1.900   1.940  1.00  0.00           H  
HETATM   33  H15 UNL     1       1.831   1.813   1.525  1.00  0.00           H  
HETATM   34  H16 UNL     1      -1.356  -3.187  -0.162  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    4   22
CONECT    3   23   24
CONECT    4    5    6    6
CONECT    5   25
CONECT    6    7
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

HMDB0304776
     RDKit          3D
Alanyl-Tyrosine
 34 34  0  0  0  0  0  0  0  0999 V2000
   -4.5099    1.1258    0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8882   -0.2280    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9529   -0.5305   -1.1964 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4926   -0.2959    0.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2449   -0.0614    2.0553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5655   -0.5704   -0.1008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1597   -0.6673    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5512    0.4522   -0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9926    0.5054   -0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911   -0.1680   -0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2410   -0.0959   -0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7366    0.6429    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1148    0.6998    0.5742 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8314    1.3196    1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4642    1.2515    0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425   -2.0032   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5316   -2.3509    0.1435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4868   -2.9548   -0.6529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3521    1.0084    1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9308    1.5517   -0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7282    1.8258    0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4501   -1.0309    0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500    0.0180   -1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7770   -1.5727   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8363    0.5047    2.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0901   -0.5386    1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717    1.4028   -0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3213    0.4053   -1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726   -0.7784   -1.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9412   -0.6410   -1.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4412    1.2474    1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1947    1.9004    1.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8311    1.8135    1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3556   -3.1873   -0.1621 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  1  0
  4  6  2  3
  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  0
  3 23  1  0
  3 24  1  0
  5 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 Stereo Labels

Synonyms

Value	Source
a-Y dipeptide	HMDB
Ala-tyr	HMDB, MeSH
Alanine tyrosine dipeptide	HMDB
Alanine-tyrosine dipeptide	HMDB
Alanyltyrosine	HMDB
AY dipeptide	HMDB
L-Alanyl-L-tyrosine	HMDB, MeSH
Sarcophagine	MeSH
Alanyltyrosine, (N-beta-ala-L-tyr)-isomer	MeSH
beta-Alanyl-tyrosine	MeSH

Chemical Formula

C₁₂H₁₆N₂O₄

Average Molecular Weight

252.2664

Monoisotopic Molecular Weight

252.11100701

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Key

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0304776)

Food

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2	ALOGPS
logP	-1.5	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	3.25	ChemAxon
pKa (Strongest Basic)	9.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.14 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	64.92 m³·mol⁻¹	ChemAxon
Polarizability	24.97 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	158.425	32859911
AllCCS	[M+H-H2O]+	154.915	32859911
AllCCS	[M+Na]+	162.619	32859911
AllCCS	[M+NH4]+	161.682	32859911
AllCCS	[M-H]-	157.904	32859911
AllCCS	[M+Na-2H]-	158.237	32859911
AllCCS	[M+HCOO]-	158.713	32859911
DeepCCS	[M+H]+	156.463	30932474
DeepCCS	[M-H]-	154.105	30932474
DeepCCS	[M-2H]-	187.101	30932474
DeepCCS	[M+Na]+	162.556	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	9.5421 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.12 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	504.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	221.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	81.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	158.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	61.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	268.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	259.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	720.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	613.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	169.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	675.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	161.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	193.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	447.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	445.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	235.9 seconds	40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Alanyl-Tyrosine,4TMS,isomer #1	CC(N[Si](C)(C)C)C(=NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2399.1	Semi standard non polar	33892256
Alanyl-Tyrosine,4TMS,isomer #1	CC(N[Si](C)(C)C)C(=NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2312.6	Standard non polar	33892256
Alanyl-Tyrosine,4TMS,isomer #1	CC(N[Si](C)(C)C)C(=NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2673.4	Standard polar	33892256
Alanyl-Tyrosine,4TMS,isomer #2	CC(C(=NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2579.4	Semi standard non polar	33892256
Alanyl-Tyrosine,4TMS,isomer #2	CC(C(=NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2450.3	Standard non polar	33892256
Alanyl-Tyrosine,4TMS,isomer #2	CC(C(=NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2889.0	Standard polar	33892256
Alanyl-Tyrosine,4TMS,isomer #3	CC(C(=NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2490.8	Semi standard non polar	33892256
Alanyl-Tyrosine,4TMS,isomer #3	CC(C(=NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2480.2	Standard non polar	33892256
Alanyl-Tyrosine,4TMS,isomer #3	CC(C(=NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2795.4	Standard polar	33892256
Alanyl-Tyrosine,4TMS,isomer #4	CC(C(O)=NC(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	2624.9	Semi standard non polar	33892256
Alanyl-Tyrosine,4TMS,isomer #4	CC(C(O)=NC(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	2455.5	Standard non polar	33892256
Alanyl-Tyrosine,4TMS,isomer #4	CC(C(O)=NC(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	2909.1	Standard polar	33892256
Alanyl-Tyrosine,5TMS,isomer #1	CC(C(=NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2583.6	Semi standard non polar	33892256
Alanyl-Tyrosine,5TMS,isomer #1	CC(C(=NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2450.6	Standard non polar	33892256
Alanyl-Tyrosine,5TMS,isomer #1	CC(C(=NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2596.0	Standard polar	33892256
Alanyl-Tyrosine,4TBDMS,isomer #1	CC(N[Si](C)(C)C(C)(C)C)C(=NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3272.0	Semi standard non polar	33892256
Alanyl-Tyrosine,4TBDMS,isomer #1	CC(N[Si](C)(C)C(C)(C)C)C(=NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3007.1	Standard non polar	33892256
Alanyl-Tyrosine,4TBDMS,isomer #1	CC(N[Si](C)(C)C(C)(C)C)C(=NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3040.9	Standard polar	33892256
Alanyl-Tyrosine,4TBDMS,isomer #2	CC(C(=NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3509.2	Semi standard non polar	33892256
Alanyl-Tyrosine,4TBDMS,isomer #2	CC(C(=NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3099.5	Standard non polar	33892256
Alanyl-Tyrosine,4TBDMS,isomer #2	CC(C(=NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3150.5	Standard polar	33892256
Alanyl-Tyrosine,4TBDMS,isomer #3	CC(C(=NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3358.8	Semi standard non polar	33892256
Alanyl-Tyrosine,4TBDMS,isomer #3	CC(C(=NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3164.3	Standard non polar	33892256
Alanyl-Tyrosine,4TBDMS,isomer #3	CC(C(=NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3064.8	Standard polar	33892256
Alanyl-Tyrosine,4TBDMS,isomer #4	CC(C(O)=NC(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	3470.5	Semi standard non polar	33892256
Alanyl-Tyrosine,4TBDMS,isomer #4	CC(C(O)=NC(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	3197.4	Standard non polar	33892256
Alanyl-Tyrosine,4TBDMS,isomer #4	CC(C(O)=NC(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	3210.4	Standard polar	33892256
Alanyl-Tyrosine,5TBDMS,isomer #1	CC(C(=NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3706.1	Semi standard non polar	33892256
Alanyl-Tyrosine,5TBDMS,isomer #1	CC(C(=NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3275.2	Standard non polar	33892256
Alanyl-Tyrosine,5TBDMS,isomer #1	CC(C(=NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3015.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Alanyl-Tyrosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9420000000-65efbdead16a45ff1520	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alanyl-Tyrosine GC-MS (2 TMS) - 70eV, Positive	splash10-07p0-3911000000-bae5f6f296a14f61b1f4	2017-10-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyl-Tyrosine 10V, Positive-QTOF	splash10-0zg0-3290000000-f45a40ff3307559f19a5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyl-Tyrosine 20V, Positive-QTOF	splash10-0006-9410000000-787eb93d4084e194e291	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyl-Tyrosine 40V, Positive-QTOF	splash10-0a6r-9700000000-b8359b0fe1f21bb33a87	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyl-Tyrosine 10V, Negative-QTOF	splash10-0udi-0190000000-65bbd7bd1163fd809304	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyl-Tyrosine 20V, Negative-QTOF	splash10-0kh9-5970000000-3e0d756701f02b2e165c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyl-Tyrosine 40V, Negative-QTOF	splash10-00el-9600000000-90eb38acf44828187862	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyl-Tyrosine 10V, Positive-QTOF	splash10-001i-0920000000-c259a28e4a6ed8be0dcf	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyl-Tyrosine 20V, Positive-QTOF	splash10-001l-2900000000-ee284021f3234f426a84	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyl-Tyrosine 40V, Positive-QTOF	splash10-0006-9700000000-51d4d4d7cd344805aa4c	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyl-Tyrosine 10V, Negative-QTOF	splash10-0ufr-5890000000-1c39a4dc57d6d1e8539f	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyl-Tyrosine 20V, Negative-QTOF	splash10-00p0-8900000000-d7cc74b813b1797c09ce	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyl-Tyrosine 40V, Negative-QTOF	splash10-05u6-8900000000-4cad708b50bc85e7646b	2021-10-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB098190

KNApSAcK ID

Not Available

Chemspider ID

497607

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

572319

PDB ID

Not Available

ChEBI ID

174328

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Alanyl-Tyrosine (HMDB0304776)

MOL for HMDB0304776 (Alanyl-Tyrosine)

3D MOL for HMDB0304776 (Alanyl-Tyrosine)

3D SDF for HMDB0304776 (Alanyl-Tyrosine)

3D-SDF for HMDB0304776 (Alanyl-Tyrosine)

PDB for HMDB0304776 (Alanyl-Tyrosine)

3D PDB for HMDB0304776 (Alanyl-Tyrosine)

SMILES for HMDB0304776 (Alanyl-Tyrosine)

INCHI for HMDB0304776 (Alanyl-Tyrosine)

Structure for HMDB0304776 (Alanyl-Tyrosine)

3D Structure for HMDB0304776 (Alanyl-Tyrosine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra