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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-22 16:54:53 UTC

Update Date

2021-09-22 16:54:53 UTC

HMDB ID

HMDB0301756

Secondary Accession Numbers

None

Metabolite Identification

Common Name

L-Tyrosine ethyl ester hydrochloride

Description

DL-Tyrosine ethyl ester hydrochloride 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. Based on a literature review a significant number of articles have been published on DL-Tyrosine ethyl ester hydrochloride.

Structure

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

HMDB0301756
     RDKit          3D
L-Tyrosine ethyl ester hydrochloride
 32 31  0  0  0  0  0  0  0  0999 V2000
   -2.5228    1.6744   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0547    0.3692   -0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0900   -0.6449   -0.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5867   -1.0272    0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9971   -0.4565    1.7224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708   -2.1064    0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3150   -2.5728   -0.6144 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6758   -1.6547    1.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3348   -0.4961    0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2922   -0.7304   -0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9584    0.2951   -0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918    1.6061   -0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682    2.6242   -1.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7342    1.8275    0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0522    0.8169    1.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6890    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446    2.2706   -1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3569    2.2418    0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7235    1.5583    0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0057    0.0751   -0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2603    0.4990   -1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0171   -2.9140    1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506   -1.8422   -1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0255   -3.3263   -0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3886   -2.5001    1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3936   -1.4125    2.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242   -1.7478   -0.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7136    0.1039   -1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2085    3.6028   -0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4829    2.8393    0.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3022    1.0275    1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
 10 27  1  0
 11 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
M  END


  Mrv0541 02241221452D          

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3827    1.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    0.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972   -0.6875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8116    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2406    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551   -0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6695   -1.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2406   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261   -0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301756

> <DATABASE_NAME>
hmdb

> <SMILES>
Cl.CCOC(=O)C(N)CC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO3.ClH/c1-2-15-11(14)10(12)7-8-3-5-9(13)6-4-8;/h3-6,10,13H,2,7,12H2,1H3;1H

> <INCHI_KEY>
BQULAXAVRFIAHN-UHFFFAOYSA-N

> <FORMULA>
C11H16ClNO3

> <MOLECULAR_WEIGHT>
245.703

> <EXACT_MASS>
245.08187109

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.198083391337978

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-amino-3-(4-hydroxyphenyl)propanoate hydrochloride

> <JCHEM_LOGP>
1.2767517419999996

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.505286555491349

> <JCHEM_PKA_STRONGEST_BASIC>
6.989435726847035

> <JCHEM_POLAR_SURFACE_AREA>
72.55

> <JCHEM_REFRACTIVITY>
56.614900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
L-tyrosine, ethyl ester hydrochloride

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301756
     RDKit          3D
L-Tyrosine ethyl ester hydrochloride
 32 31  0  0  0  0  0  0  0  0999 V2000
   -2.5228    1.6744   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0547    0.3692   -0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0900   -0.6449   -0.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5867   -1.0272    0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9971   -0.4565    1.7224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708   -2.1064    0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3150   -2.5728   -0.6144 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6758   -1.6547    1.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3348   -0.4961    0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2922   -0.7304   -0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9584    0.2951   -0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918    1.6061   -0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682    2.6242   -1.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7342    1.8275    0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0522    0.8169    1.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6890    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446    2.2706   -1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3569    2.2418    0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7235    1.5583    0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0057    0.0751   -0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2603    0.4990   -1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0171   -2.9140    1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506   -1.8422   -1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0255   -3.3263   -0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3886   -2.5001    1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3936   -1.4125    2.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242   -1.7478   -0.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7136    0.1039   -1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2085    3.6028   -0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4829    2.8393    0.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3022    1.0275    1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
 10 27  1  0
 11 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl+0
HETATM    2  O   UNK     0       8.181   2.567   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.181   1.027   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.847   0.257   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.514   1.027   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.180   0.257   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.515   0.257   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       9.515  -1.283   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      10.848   1.027   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.182   0.257   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.516   1.027   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.850   0.257   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.850  -1.283   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      16.183  -2.053   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      13.516  -2.053   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.182  -1.283   0.000  0.00  0.00           C+0
CONECT    2    3                                                            
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    3    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   10                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0301756
HETATM    1  C1  UNL     1      -2.523   1.674  -0.162  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.055   0.369  -0.704  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.090  -0.645  -0.571  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.587  -1.027   0.665  1.00  0.00           C  
HETATM    5  O2  UNL     1      -1.997  -0.456   1.722  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.571  -2.106   0.708  1.00  0.00           C  
HETATM    7  N1  UNL     1      -0.315  -2.573  -0.614  1.00  0.00           N  
HETATM    8  C5  UNL     1       0.676  -1.655   1.432  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.335  -0.496   0.815  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.292  -0.730  -0.151  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.958   0.295  -0.777  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.692   1.606  -0.460  1.00  0.00           C  
HETATM   13  O3  UNL     1       3.368   2.624  -1.097  1.00  0.00           O  
HETATM   14  C10 UNL     1       1.734   1.828   0.506  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.052   0.817   1.149  1.00  0.00           C  
HETATM   16 CL1  UNL     1       0.689   0.000   0.000  1.00  0.00          CL  
HETATM   17  H1  UNL     1      -2.145   2.271  -1.007  1.00  0.00           H  
HETATM   18  H2  UNL     1      -3.357   2.242   0.318  1.00  0.00           H  
HETATM   19  H3  UNL     1      -1.724   1.558   0.582  1.00  0.00           H  
HETATM   20  H4  UNL     1      -4.006   0.075  -0.166  1.00  0.00           H  
HETATM   21  H5  UNL     1      -3.260   0.499  -1.795  1.00  0.00           H  
HETATM   22  H6  UNL     1      -1.017  -2.914   1.359  1.00  0.00           H  
HETATM   23  H7  UNL     1      -0.451  -1.842  -1.350  1.00  0.00           H  
HETATM   24  H8  UNL     1      -1.026  -3.326  -0.857  1.00  0.00           H  
HETATM   25  H9  UNL     1       1.389  -2.500   1.499  1.00  0.00           H  
HETATM   26  H10 UNL     1       0.394  -1.412   2.483  1.00  0.00           H  
HETATM   27  H11 UNL     1       2.524  -1.748  -0.422  1.00  0.00           H  
HETATM   28  H12 UNL     1       3.714   0.104  -1.540  1.00  0.00           H  
HETATM   29  H13 UNL     1       3.209   3.603  -0.900  1.00  0.00           H  
HETATM   30  H14 UNL     1       1.483   2.839   0.796  1.00  0.00           H  
HETATM   31  H15 UNL     1       0.302   1.027   1.908  1.00  0.00           H  
HETATM   32  H16 UNL     1      -0.689   0.000   0.000  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    8   22
CONECT    7   23   24
CONECT    8    9   25   26
CONECT    9   10   10   15
CONECT   10   11   27
CONECT   11   12   12   28
CONECT   12   13   14
CONECT   13   29
CONECT   14   15   15   30
CONECT   15   31
CONECT   16   32
END

HMDB0301756
     RDKit          3D
L-Tyrosine ethyl ester hydrochloride
 32 31  0  0  0  0  0  0  0  0999 V2000
   -2.5228    1.6744   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0547    0.3692   -0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0900   -0.6449   -0.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5867   -1.0272    0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9971   -0.4565    1.7224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708   -2.1064    0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3150   -2.5728   -0.6144 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6758   -1.6547    1.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3348   -0.4961    0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2922   -0.7304   -0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9584    0.2951   -0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918    1.6061   -0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682    2.6242   -1.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7342    1.8275    0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0522    0.8169    1.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6890    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446    2.2706   -1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3569    2.2418    0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7235    1.5583    0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0057    0.0751   -0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2603    0.4990   -1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0171   -2.9140    1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506   -1.8422   -1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0255   -3.3263   -0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3886   -2.5001    1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3936   -1.4125    2.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242   -1.7478   -0.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7136    0.1039   -1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2085    3.6028   -0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4829    2.8393    0.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3022    1.0275    1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
 10 27  1  0
 11 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₁H₁₆ClNO₃

Average Molecular Weight

245.703

Monoisotopic Molecular Weight

245.08187109

IUPAC Name

ethyl 2-amino-3-(4-hydroxyphenyl)propanoate hydrochloride

Traditional Name

L-tyrosine, ethyl ester hydrochloride

CAS Registry Number

4089-07-0

SMILES

Cl.CCOC(=O)C(N)CC1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C11H15NO3.ClH/c1-2-15-11(14)10(12)7-8-3-5-9(13)6-4-8;/h3-6,10,13H,2,7,12H2,1H3;1H

InChI Key

BQULAXAVRFIAHN-UHFFFAOYSA-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
Alpha-amino acid ester
Amphetamine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Fatty acyl
Carboxylic acid ester
Monocarboxylic acid or derivatives
Primary amine
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic oxide
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Amine
Hydrochloride
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0301756)

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	1.28	ChemAxon
pKa (Strongest Acidic)	9.51	ChemAxon
pKa (Strongest Basic)	6.99	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	72.55 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	56.61 m³·mol⁻¹	ChemAxon
Polarizability	22.2 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
AllCCS	[M+H]+	154.617	32859911
AllCCS	[M+H-H2O]+	150.86	32859911
AllCCS	[M+Na]+	159.113	32859911
AllCCS	[M+NH4]+	158.108	32859911
AllCCS	[M-H]-	154.176	32859911
AllCCS	[M+Na-2H]-	155.207	32859911
AllCCS	[M+HCOO]-	156.436	32859911
DeepCCS	[M+H]+	151.811	30932474
DeepCCS	[M-H]-	149.453	30932474
DeepCCS	[M-2H]-	183.067	30932474
DeepCCS	[M+Na]+	158.036	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	349.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	260.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	68.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	158.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	40.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	275.7 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	241.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	890.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	601.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	47.5 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	689.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	174.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	252.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	717.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	660.7 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	396.8 seconds	40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
L-Tyrosine ethyl ester hydrochloride,2TMS,isomer #1	CCOC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C	1925.3	Semi standard non polar	33892256
L-Tyrosine ethyl ester hydrochloride,2TMS,isomer #1	CCOC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C	1908.5	Standard non polar	33892256
L-Tyrosine ethyl ester hydrochloride,2TMS,isomer #1	CCOC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C	2265.7	Standard polar	33892256
L-Tyrosine ethyl ester hydrochloride,2TMS,isomer #2	CCOC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2091.3	Semi standard non polar	33892256
L-Tyrosine ethyl ester hydrochloride,2TMS,isomer #2	CCOC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2056.8	Standard non polar	33892256
L-Tyrosine ethyl ester hydrochloride,2TMS,isomer #2	CCOC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2426.7	Standard polar	33892256
L-Tyrosine ethyl ester hydrochloride,3TMS,isomer #1	CCOC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2130.6	Semi standard non polar	33892256
L-Tyrosine ethyl ester hydrochloride,3TMS,isomer #1	CCOC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2011.4	Standard non polar	33892256
L-Tyrosine ethyl ester hydrochloride,3TMS,isomer #1	CCOC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2195.8	Standard polar	33892256
L-Tyrosine ethyl ester hydrochloride,2TBDMS,isomer #1	CCOC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C	2393.2	Semi standard non polar	33892256
L-Tyrosine ethyl ester hydrochloride,2TBDMS,isomer #1	CCOC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C	2323.3	Standard non polar	33892256
L-Tyrosine ethyl ester hydrochloride,2TBDMS,isomer #1	CCOC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C	2512.7	Standard polar	33892256
L-Tyrosine ethyl ester hydrochloride,2TBDMS,isomer #2	CCOC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2499.9	Semi standard non polar	33892256
L-Tyrosine ethyl ester hydrochloride,2TBDMS,isomer #2	CCOC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2442.9	Standard non polar	33892256
L-Tyrosine ethyl ester hydrochloride,2TBDMS,isomer #2	CCOC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2563.2	Standard polar	33892256
L-Tyrosine ethyl ester hydrochloride,3TBDMS,isomer #1	CCOC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2827.6	Semi standard non polar	33892256
L-Tyrosine ethyl ester hydrochloride,3TBDMS,isomer #1	CCOC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2584.0	Standard non polar	33892256
L-Tyrosine ethyl ester hydrochloride,3TBDMS,isomer #1	CCOC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2519.0	Standard polar	33892256

Spectra

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

FDB000445

KNApSAcK ID

Not Available

Chemspider ID

55263

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61327

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for L-Tyrosine ethyl ester hydrochloride (HMDB0301756)

MOL for HMDB0301756 (L-Tyrosine ethyl ester hydrochloride)

3D MOL for HMDB0301756 (L-Tyrosine ethyl ester hydrochloride)

3D SDF for HMDB0301756 (L-Tyrosine ethyl ester hydrochloride)

3D-SDF for HMDB0301756 (L-Tyrosine ethyl ester hydrochloride)

PDB for HMDB0301756 (L-Tyrosine ethyl ester hydrochloride)

3D PDB for HMDB0301756 (L-Tyrosine ethyl ester hydrochloride)

SMILES for HMDB0301756 (L-Tyrosine ethyl ester hydrochloride)

INCHI for HMDB0301756 (L-Tyrosine ethyl ester hydrochloride)

Structure for HMDB0301756 (L-Tyrosine ethyl ester hydrochloride)

3D Structure for HMDB0301756 (L-Tyrosine ethyl ester hydrochloride)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized