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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2016-10-26 16:33:31 UTC

Update Date

2021-09-14 15:41:37 UTC

HMDB ID

HMDB0062177

Secondary Accession Numbers

HMDB62177

Metabolite Identification

Common Name

N-lactoyl-Tyrosine

Description

N-Lactoyl-Tyrosine belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. N-Lactoyl-Tyrosine is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

HMDB0062177
     RDKit          3D
N-lactoyl-Tyrosine
 33 33  0  0  0  0  0  0  0  0999 V2000
   -3.8349    0.9269   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5577    1.1875   -0.8425 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9357    1.5096   -2.1432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6724    0.0111   -0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3780   -0.5322   -1.9251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1315   -0.5423    0.3645 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2649   -1.6950    0.3648 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1064   -1.3561    0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7771   -0.3077    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6266    1.0355    0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2437    2.0225   -0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0394    1.6487   -1.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    2.6879   -2.0807 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2223    0.3249   -1.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5897   -0.6376   -0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9165   -2.7714    1.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0365   -2.6179    1.6670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817   -3.9870    1.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6014    1.1462    1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6477    1.5996   -0.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1077   -0.1437   -0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0390    2.0960   -0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6415    2.2047   -2.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3911   -0.0729    1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0849   -2.0783   -0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9477   -1.0342    1.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527   -2.2542    0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9854    1.2784    1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1032    3.0499   -0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5783    3.0208   -1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8455    0.0682   -2.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7192   -1.6906   -1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3387   -4.0972    2.0746 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  1
  3 23  1  0
  6 24  1  0
  7 25  1  6
  8 26  1  0
  8 27  1  0
 10 28  1  0
 11 29  1  0
 13 30  1  0
 14 31  1  0
 15 32  1  0
 18 33  1  0
M  END


  Mrv1652310261618332D          

 18 18  0  0  0  0            999 V2000
    0.1562    1.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5581    1.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5581    0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1562    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8707    0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8707    1.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2726    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2726   -0.8241    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9871   -1.2366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016   -0.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4160   -1.2366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1305   -0.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016    0.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4160   -2.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5582   -1.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5582   -2.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1562   -0.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    1.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  8  7  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 15  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  1  0  0  0
 15 16  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 18  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062177

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H15NO5/c1-7(14)11(16)13-10(12(17)18)6-8-2-4-9(15)5-3-8/h2-5,7,10,14-15H,6H2,1H3,(H,13,16)(H,17,18)/t7-,10-/m0/s1

> <INCHI_KEY>
XBOGARDIMVJTKF-XVKPBYJWSA-N

> <FORMULA>
C12H15NO5

> <MOLECULAR_WEIGHT>
253.254

> <EXACT_MASS>
253.095022587

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
24.965617453395886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
0.34441253066666666

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.504402090451611

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6327172255743467

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4633610488228728

> <JCHEM_POLAR_SURFACE_AREA>
106.86000000000001

> <JCHEM_REFRACTIVITY>
62.7371

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.24e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062177
     RDKit          3D
N-lactoyl-Tyrosine
 33 33  0  0  0  0  0  0  0  0999 V2000
   -3.8349    0.9269   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5577    1.1875   -0.8425 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9357    1.5096   -2.1432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6724    0.0111   -0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3780   -0.5322   -1.9251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1315   -0.5423    0.3645 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2649   -1.6950    0.3648 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1064   -1.3561    0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7771   -0.3077    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6266    1.0355    0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2437    2.0225   -0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0394    1.6487   -1.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    2.6879   -2.0807 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2223    0.3249   -1.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5897   -0.6376   -0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9165   -2.7714    1.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0365   -2.6179    1.6670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817   -3.9870    1.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6014    1.1462    1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6477    1.5996   -0.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1077   -0.1437   -0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0390    2.0960   -0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6415    2.2047   -2.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3911   -0.0729    1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0849   -2.0783   -0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9477   -1.0342    1.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527   -2.2542    0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9854    1.2784    1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1032    3.0499   -0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5783    3.0208   -1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8455    0.0682   -2.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7192   -1.6906   -1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3387   -4.0972    2.0746 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  1
  3 23  1  0
  6 24  1  0
  7 25  1  6
  8 26  1  0
  8 27  1  0
 10 28  1  0
 11 29  1  0
 13 30  1  0
 14 31  1  0
 15 32  1  0
 18 33  1  0
M  END

HEADER    PROTEIN                                 26-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-OCT-16         0                                  
HETATM    1  C   UNK     0       0.292   3.082   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.042   2.312   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.042   0.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.292   0.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.625   0.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.625   2.312   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.376   0.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.376  -1.538   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -3.709  -2.308   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -5.043  -1.538   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.377  -2.308   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.710  -1.538   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.043   0.001   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -6.377  -3.848   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.042  -2.308   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.042  -3.848   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.292  -1.538   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.959   3.082   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1   18                                                  
CONECT    7    3    8                                                       
CONECT    8    7   15    9                                                  
CONECT    9    8   10                                                       
CONECT   10   11   13    9                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11                                                            
CONECT   13   10                                                            
CONECT   14   11                                                            
CONECT   15    8   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    6                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0062177
HETATM    1  C1  UNL     1      -3.835   0.927  -0.056  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.558   1.188  -0.843  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.936   1.510  -2.143  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.672   0.011  -0.833  1.00  0.00           C  
HETATM    5  O2  UNL     1      -1.378  -0.532  -1.925  1.00  0.00           O  
HETATM    6  N1  UNL     1      -1.131  -0.542   0.365  1.00  0.00           N  
HETATM    7  C4  UNL     1      -0.265  -1.695   0.365  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.106  -1.356   0.916  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.777  -0.308   0.124  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.627   1.036   0.420  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.244   2.023  -0.307  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.039   1.649  -1.369  1.00  0.00           C  
HETATM   13  O3  UNL     1       3.647   2.688  -2.081  1.00  0.00           O  
HETATM   14  C10 UNL     1       3.222   0.325  -1.706  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.590  -0.638  -0.957  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.917  -2.771   1.136  1.00  0.00           C  
HETATM   17  O4  UNL     1      -2.037  -2.618   1.667  1.00  0.00           O  
HETATM   18  O5  UNL     1      -0.282  -3.987   1.284  1.00  0.00           O  
HETATM   19  H1  UNL     1      -3.601   1.146   1.024  1.00  0.00           H  
HETATM   20  H2  UNL     1      -4.648   1.600  -0.342  1.00  0.00           H  
HETATM   21  H3  UNL     1      -4.108  -0.144  -0.084  1.00  0.00           H  
HETATM   22  H4  UNL     1      -2.039   2.096  -0.440  1.00  0.00           H  
HETATM   23  H5  UNL     1      -3.641   2.205  -2.079  1.00  0.00           H  
HETATM   24  H6  UNL     1      -1.391  -0.073   1.258  1.00  0.00           H  
HETATM   25  H7  UNL     1      -0.085  -2.078  -0.671  1.00  0.00           H  
HETATM   26  H8  UNL     1       0.948  -1.034   1.983  1.00  0.00           H  
HETATM   27  H9  UNL     1       1.753  -2.254   0.976  1.00  0.00           H  
HETATM   28  H10 UNL     1       0.985   1.278   1.272  1.00  0.00           H  
HETATM   29  H11 UNL     1       2.103   3.050  -0.047  1.00  0.00           H  
HETATM   30  H12 UNL     1       4.578   3.021  -1.789  1.00  0.00           H  
HETATM   31  H13 UNL     1       3.845   0.068  -2.535  1.00  0.00           H  
HETATM   32  H14 UNL     1       2.719  -1.691  -1.204  1.00  0.00           H  
HETATM   33  H15 UNL     1       0.339  -4.097   2.075  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    4   22
CONECT    3   23
CONECT    4    5    5    6
CONECT    6    7   24
CONECT    7    8   16   25
CONECT    8    9   26   27
CONECT    9   10   10   15
CONECT   10   11   28
CONECT   11   12   12   29
CONECT   12   13   14
CONECT   13   30
CONECT   14   15   15   31
CONECT   15   32
CONECT   16   17   17   18
CONECT   18   33
END

HMDB0062177
     RDKit          3D
N-lactoyl-Tyrosine
 33 33  0  0  0  0  0  0  0  0999 V2000
   -3.8349    0.9269   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5577    1.1875   -0.8425 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9357    1.5096   -2.1432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6724    0.0111   -0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3780   -0.5322   -1.9251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1315   -0.5423    0.3645 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2649   -1.6950    0.3648 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1064   -1.3561    0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7771   -0.3077    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6266    1.0355    0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2437    2.0225   -0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0394    1.6487   -1.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    2.6879   -2.0807 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2223    0.3249   -1.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5897   -0.6376   -0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9165   -2.7714    1.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0365   -2.6179    1.6670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817   -3.9870    1.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6014    1.1462    1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6477    1.5996   -0.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1077   -0.1437   -0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0390    2.0960   -0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6415    2.2047   -2.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3911   -0.0729    1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0849   -2.0783   -0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9477   -1.0342    1.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527   -2.2542    0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9854    1.2784    1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1032    3.0499   -0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5783    3.0208   -1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8455    0.0682   -2.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7192   -1.6906   -1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3387   -4.0972    2.0746 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  1
  3 23  1  0
  6 24  1  0
  7 25  1  6
  8 26  1  0
  8 27  1  0
 10 28  1  0
 11 29  1  0
 13 30  1  0
 14 31  1  0
 15 32  1  0
 18 33  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₂H₁₅NO₅

Average Molecular Weight

253.254

Monoisotopic Molecular Weight

253.095022587

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C12H15NO5/c1-7(14)11(16)13-10(12(17)18)6-8-2-4-9(15)5-3-8/h2-5,7,10,14-15H,6H2,1H3,(H,13,16)(H,17,18)/t7-,10-/m0/s1

InChI Key

XBOGARDIMVJTKF-XVKPBYJWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Tyrosine and derivatives

Alternative Parents

Substituents

Tyrosine or derivatives
Phenylalanine or derivatives
N-acyl-alpha-amino acid
N-acyl-l-alpha-amino acid
N-acyl-alpha amino acid or derivatives
3-phenylpropanoic-acid
Amphetamine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic nitrogen compound
Alcohol
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
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: 25964343)

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	0.71	ALOGPS
logP	0.34	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.63	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	106.86 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	62.74 m³·mol⁻¹	ChemAxon
Polarizability	24.97 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	159.914	30932474
DeepCCS	[M-H]-	157.556	30932474
DeepCCS	[M-2H]-	190.442	30932474
DeepCCS	[M+Na]+	166.007	30932474
AllCCS	[M+H]+	158.0	32859911
AllCCS	[M+H-H2O]+	154.4	32859911
AllCCS	[M+NH4]+	161.2	32859911
AllCCS	[M+Na]+	162.2	32859911
AllCCS	[M-H]-	157.3	32859911
AllCCS	[M+Na-2H]-	157.6	32859911
AllCCS	[M+HCOO]-	158.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-lactoyl-Tyrosine	C[C@H](O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O	4181.3	Standard polar	33892256
N-lactoyl-Tyrosine	C[C@H](O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O	2038.1	Standard non polar	33892256
N-lactoyl-Tyrosine	C[C@H](O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O	2406.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-lactoyl-Tyrosine,1TMS,isomer #1	C[C@H](O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O	2347.3	Semi standard non polar	33892256
N-lactoyl-Tyrosine,1TMS,isomer #2	C[C@H](O)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	2284.3	Semi standard non polar	33892256
N-lactoyl-Tyrosine,1TMS,isomer #3	C[C@H](O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	2283.1	Semi standard non polar	33892256
N-lactoyl-Tyrosine,1TMS,isomer #4	C[C@H](O)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	2247.2	Semi standard non polar	33892256
N-lactoyl-Tyrosine,2TMS,isomer #1	C[C@H](O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	2323.7	Semi standard non polar	33892256
N-lactoyl-Tyrosine,2TMS,isomer #2	C[C@H](O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	2271.8	Semi standard non polar	33892256
N-lactoyl-Tyrosine,2TMS,isomer #3	C[C@H](O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	2266.9	Semi standard non polar	33892256
N-lactoyl-Tyrosine,2TMS,isomer #4	C[C@H](O)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2266.1	Semi standard non polar	33892256
N-lactoyl-Tyrosine,2TMS,isomer #5	C[C@H](O)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	2259.1	Semi standard non polar	33892256
N-lactoyl-Tyrosine,2TMS,isomer #6	C[C@H](O)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2201.5	Semi standard non polar	33892256
N-lactoyl-Tyrosine,3TMS,isomer #1	C[C@H](O[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	2328.8	Semi standard non polar	33892256
N-lactoyl-Tyrosine,3TMS,isomer #2	C[C@H](O[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	2314.3	Semi standard non polar	33892256
N-lactoyl-Tyrosine,3TMS,isomer #3	C[C@H](O[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	2250.6	Semi standard non polar	33892256
N-lactoyl-Tyrosine,3TMS,isomer #4	C[C@H](O)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	2281.6	Semi standard non polar	33892256
N-lactoyl-Tyrosine,4TMS,isomer #1	C[C@H](O[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	2369.6	Semi standard non polar	33892256
N-lactoyl-Tyrosine,4TMS,isomer #1	C[C@H](O[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	2332.7	Standard non polar	33892256
N-lactoyl-Tyrosine,4TMS,isomer #1	C[C@H](O[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	2452.1	Standard polar	33892256
N-lactoyl-Tyrosine,1TBDMS,isomer #1	C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O	2590.4	Semi standard non polar	33892256
N-lactoyl-Tyrosine,1TBDMS,isomer #2	C[C@H](O)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	2538.0	Semi standard non polar	33892256
N-lactoyl-Tyrosine,1TBDMS,isomer #3	C[C@H](O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	2523.3	Semi standard non polar	33892256
N-lactoyl-Tyrosine,1TBDMS,isomer #4	C[C@H](O)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	2529.6	Semi standard non polar	33892256
N-lactoyl-Tyrosine,2TBDMS,isomer #1	C[C@H](O[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	2854.6	Semi standard non polar	33892256
N-lactoyl-Tyrosine,2TBDMS,isomer #2	C[C@H](O[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	2755.1	Semi standard non polar	33892256
N-lactoyl-Tyrosine,2TBDMS,isomer #3	C[C@H](O[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	2773.1	Semi standard non polar	33892256
N-lactoyl-Tyrosine,2TBDMS,isomer #4	C[C@H](O)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	2783.1	Semi standard non polar	33892256
N-lactoyl-Tyrosine,2TBDMS,isomer #5	C[C@H](O)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	2797.0	Semi standard non polar	33892256
N-lactoyl-Tyrosine,2TBDMS,isomer #6	C[C@H](O)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	2710.7	Semi standard non polar	33892256
N-lactoyl-Tyrosine,3TBDMS,isomer #1	C[C@H](O[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	3065.7	Semi standard non polar	33892256
N-lactoyl-Tyrosine,3TBDMS,isomer #2	C[C@H](O[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	3076.4	Semi standard non polar	33892256
N-lactoyl-Tyrosine,3TBDMS,isomer #3	C[C@H](O[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	2943.1	Semi standard non polar	33892256
N-lactoyl-Tyrosine,3TBDMS,isomer #4	C[C@H](O)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	3013.9	Semi standard non polar	33892256
N-lactoyl-Tyrosine,4TBDMS,isomer #1	C[C@H](O[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	3271.9	Semi standard non polar	33892256
N-lactoyl-Tyrosine,4TBDMS,isomer #1	C[C@H](O[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	3088.7	Standard non polar	33892256
N-lactoyl-Tyrosine,4TBDMS,isomer #1	C[C@H](O[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	2882.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-lactoyl-Tyrosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aej-9830000000-606928f9387c01b467e9	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-lactoyl-Tyrosine GC-MS (3 TMS) - 70eV, Positive	splash10-0ufr-3917300000-bb549017bb59437baa6e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-lactoyl-Tyrosine 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 - N-lactoyl-Tyrosine 10V, Positive-QTOF	splash10-0zg0-1590000000-4d3d69472bf5e8844b0a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-lactoyl-Tyrosine 20V, Positive-QTOF	splash10-052r-3950000000-c8f4640f99328919a028	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-lactoyl-Tyrosine 40V, Positive-QTOF	splash10-0a4i-4900000000-b4ba43e85f6f7b177f15	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-lactoyl-Tyrosine 10V, Negative-QTOF	splash10-0udi-1290000000-d6314c5b0bff34f9557b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-lactoyl-Tyrosine 20V, Negative-QTOF	splash10-0089-5960000000-1789d0c47c65c72f7131	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-lactoyl-Tyrosine 40V, Negative-QTOF	splash10-00e9-9600000000-935b061e1622cf265ff8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-lactoyl-Tyrosine 10V, Negative-QTOF	splash10-0udi-3390000000-fca550decb240606a423	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-lactoyl-Tyrosine 20V, Negative-QTOF	splash10-00rf-9710000000-f0fea14a6dccd24b4e7f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-lactoyl-Tyrosine 40V, Negative-QTOF	splash10-00xu-9700000000-ad187b7052d6e5647918	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-lactoyl-Tyrosine 10V, Positive-QTOF	splash10-0019-0940000000-d76a583db233a79068ce	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-lactoyl-Tyrosine 20V, Positive-QTOF	splash10-000i-1900000000-e4b8959b91267a71690f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-lactoyl-Tyrosine 40V, Positive-QTOF	splash10-052p-7900000000-8bb0b3cf11f795254d15	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	25964343	details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	25964343	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57329379

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

Jansen RS, Addie R, Merkx R, Fish A, Mahakena S, Bleijerveld OB, Altelaar M, IJlst L, Wanders RJ, Borst P, van de Wetering K: N-lactoyl-amino acids are ubiquitous metabolites that originate from CNDP2-mediated reverse proteolysis of lactate and amino acids. Proc Natl Acad Sci U S A. 2015 May 26;112(21):6601-6. doi: 10.1073/pnas.1424638112. Epub 2015 May 11. [PubMed:25964343 ]

Showing metabocard for N-lactoyl-Tyrosine (HMDB0062177)

MOL for HMDB0062177 (N-lactoyl-Tyrosine)

3D MOL for HMDB0062177 (N-lactoyl-Tyrosine)

3D SDF for HMDB0062177 (N-lactoyl-Tyrosine)

3D-SDF for HMDB0062177 (N-lactoyl-Tyrosine)

PDB for HMDB0062177 (N-lactoyl-Tyrosine)

3D PDB for HMDB0062177 (N-lactoyl-Tyrosine)

SMILES for HMDB0062177 (N-lactoyl-Tyrosine)

INCHI for HMDB0062177 (N-lactoyl-Tyrosine)

Structure for HMDB0062177 (N-lactoyl-Tyrosine)

3D Structure for HMDB0062177 (N-lactoyl-Tyrosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra