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Showing metabocard for o-Tyrosine (HMDB0006050)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2007-04-12 21:16:46 UTC
Update Date2023-02-21 17:17:14 UTC
HMDB IDHMDB0006050
Secondary Accession Numbers
  • HMDB06050
Metabolite Identification
Common Nameo-Tyrosine
Descriptiono-Tyrosine is a normal human metabolite. Its presence is possible due to the hydroxylation of l-phenylalanine by hydroxyl radical (*OH), and is proposed as an hydroxy radical biomarker of oxidative damage to proteins. o-Tyrosine might also be included in the diet and absorbed. It has been associated with disease such as Kwashiorkor, a severe form of protein-energy malnutrition. However, many publications mention that the results are inconclusive, and o-tyrosine is not selectively altered by antioxidant intervention, exercise training or age. (PMID:14670743 , 10969271 , 9887186 ).
Structure
Data?1676999834
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006050 (o-Tyrosine)


  Mrv1652305271900242D          

 13 13  0  0  0  0            999 V2000
   16.1043   -5.9070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9621   -3.4320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5333   -3.4320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9621   -5.0820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5333   -5.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2477   -4.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5333   -5.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8187   -6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2477   -6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2477   -3.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8187   -7.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2477   -7.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5333   -7.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
Download

3D MOL for HMDB0006050 (o-Tyrosine)

HMDB0006050
     RDKit          3D
o-Tyrosine
 24 24  0  0  0  0  0  0  0  0999 V2000
    2.8607   -1.6273   -0.3513 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734   -0.6328   -0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5438   -1.2589    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6773   -0.4489    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6026   -0.5740   -0.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7389    0.1588   -1.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0064    1.1026   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0965    1.2602    0.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9437    0.4935    1.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1004    0.7133    2.0791 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2462    0.5941    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2327    0.5777    0.8697 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    1.8006   -0.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6646   -2.4929   -0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8628   -1.8588    0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179   -0.4652   -1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7433   -1.6520    1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3677   -2.1950   -0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050   -1.3156   -1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4660    0.0556   -1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9084    1.7153   -0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3149    2.0052    1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023    1.4026    2.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0289    2.6419   -0.4450 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
  9  4  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
 10 23  1  0
 13 24  1  0
M  END
Download

3D SDF for HMDB0006050 (o-Tyrosine)


  Mrv1652305271900242D          

 13 13  0  0  0  0            999 V2000
   16.1043   -5.9070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9621   -3.4320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5333   -3.4320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9621   -5.0820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5333   -5.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2477   -4.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5333   -5.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8187   -6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2477   -6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2477   -3.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8187   -7.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2477   -7.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5333   -7.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006050

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CC1=CC=CC=C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO3/c10-7(9(12)13)5-6-3-1-2-4-8(6)11/h1-4,7,11H,5,10H2,(H,12,13)

> <INCHI_KEY>
WRFPVMFCRNYQNR-UHFFFAOYSA-N

> <FORMULA>
C9H11NO3

> <MOLECULAR_WEIGHT>
181.1885

> <EXACT_MASS>
181.073893223

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.761927292784808

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-(2-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-2.34

> <JCHEM_LOGP>
-1.4883343211860007

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.560946219391283

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0057737104028144

> <JCHEM_PKA_STRONGEST_BASIC>
8.880857476560996

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
47.097200000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-tyrosine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0006050 (o-Tyrosine)

HMDB0006050
     RDKit          3D
o-Tyrosine
 24 24  0  0  0  0  0  0  0  0999 V2000
    2.8607   -1.6273   -0.3513 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734   -0.6328   -0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5438   -1.2589    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6773   -0.4489    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6026   -0.5740   -0.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7389    0.1588   -1.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0064    1.1026   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0965    1.2602    0.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9437    0.4935    1.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1004    0.7133    2.0791 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2462    0.5941    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2327    0.5777    0.8697 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    1.8006   -0.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6646   -2.4929   -0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8628   -1.8588    0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179   -0.4652   -1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7433   -1.6520    1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3677   -2.1950   -0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050   -1.3156   -1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4660    0.0556   -1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9084    1.7153   -0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3149    2.0052    1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023    1.4026    2.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0289    2.6419   -0.4450 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
  9  4  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
 10 23  1  0
 13 24  1  0
M  END
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PDB for HMDB0006050 (o-Tyrosine)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  O   UNK     0      30.061 -11.026   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      35.396  -6.406   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      32.729  -6.406   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      35.396  -9.486   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      32.729  -9.486   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      34.062  -8.716   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      32.729 -11.026   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      31.395 -11.796   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      34.062 -11.796   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      34.062  -7.176   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      31.395 -13.336   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      34.062 -13.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      32.729 -14.106   0.000  0.00  0.00           C+0
CONECT    1    8                                                            
CONECT    2   10                                                            
CONECT    3   10                                                            
CONECT    4    6                                                            
CONECT    5    6    7                                                       
CONECT    6    4    5   10                                                  
CONECT    7    5    8    9                                                  
CONECT    8    1    7   11                                                  
CONECT    9    7   12                                                       
CONECT   10    2    3    6                                                  
CONECT   11    8   13                                                       
CONECT   12    9   13                                                       
CONECT   13   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0006050 (o-Tyrosine)

COMPND    HMDB0006050
HETATM    1  N1  UNL     1       2.861  -1.627  -0.351  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.773  -0.633  -0.513  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.544  -1.259   0.054  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.677  -0.449   0.031  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.603  -0.574  -0.985  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.739   0.159  -1.090  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.006   1.103  -0.117  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.097   1.260   0.929  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.944   0.494   1.005  1.00  0.00           C  
HETATM   10  O1  UNL     1      -0.100   0.713   2.079  1.00  0.00           O  
HETATM   11  C9  UNL     1       2.246   0.594   0.112  1.00  0.00           C  
HETATM   12  O2  UNL     1       3.233   0.578   0.870  1.00  0.00           O  
HETATM   13  O3  UNL     1       1.620   1.801  -0.118  1.00  0.00           O  
HETATM   14  H1  UNL     1       2.665  -2.493  -0.880  1.00  0.00           H  
HETATM   15  H2  UNL     1       2.863  -1.859   0.681  1.00  0.00           H  
HETATM   16  H3  UNL     1       1.618  -0.465  -1.629  1.00  0.00           H  
HETATM   17  H4  UNL     1       0.743  -1.652   1.075  1.00  0.00           H  
HETATM   18  H5  UNL     1       0.368  -2.195  -0.559  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.405  -1.316  -1.767  1.00  0.00           H  
HETATM   20  H7  UNL     1      -3.466   0.056  -1.895  1.00  0.00           H  
HETATM   21  H8  UNL     1      -3.908   1.715  -0.161  1.00  0.00           H  
HETATM   22  H9  UNL     1      -2.315   2.005   1.691  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.302   1.403   2.784  1.00  0.00           H  
HETATM   24  H11 UNL     1       2.029   2.642  -0.445  1.00  0.00           H  
CONECT    1    2   14   15
CONECT    2    3   11   16
CONECT    3    4   17   18
CONECT    4    5    5    9
CONECT    5    6   19
CONECT    6    7    7   20
CONECT    7    8   21
CONECT    8    9    9   22
CONECT    9   10
CONECT   10   23
CONECT   11   12   12   13
CONECT   13   24
END
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SMILES for HMDB0006050 (o-Tyrosine)

NC(CC1=CC=CC=C1O)C(O)=O
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INCHI for HMDB0006050 (o-Tyrosine)

InChI=1S/C9H11NO3/c10-7(9(12)13)5-6-3-1-2-4-8(6)11/h1-4,7,11H,5,10H2,(H,12,13)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Amino-3-(2-hydroxyphenyl)propanoic acidChEBI
2-Amino-3-(2-hydroxyphenyl)propanoateGenerator
2-Hydroxy-DL-phenylalanineHMDB
2-Hydroxy-phenylalanineHMDB
2-HydroxyphenylalanineHMDB
2-TyrosineHMDB
3-(O-Hydroxyphenyl)DL-alanineHMDB
DL- O-TyrosineHMDB
DL-3-(O-Hydroxyphenyl)alanineHMDB
DL-O-TyrosineHMDB
Ortho-tyrosineHMDB
2-Tyrosine, (D)-isomerHMDB
2-Tyrosine, (DL)-isomerHMDB
2-Tyrosine, (L)-isomerHMDB
Chemical FormulaC9H11NO3
Average Molecular Weight181.1885
Monoisotopic Molecular Weight181.073893223
IUPAC Name2-amino-3-(2-hydroxyphenyl)propanoic acid
Traditional Name2-tyrosine
CAS Registry Number2370-61-8
SMILES
NC(CC1=CC=CC=C1O)C(O)=O
InChI Identifier
InChI=1S/C9H11NO3/c10-7(9(12)13)5-6-3-1-2-4-8(6)11/h1-4,7,11H,5,10H2,(H,12,13)
InChI KeyWRFPVMFCRNYQNR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentPhenylalanine and derivatives
Alternative Parents
Substituents
  • Phenylalanine or derivatives
  • 3-phenylpropanoic-acid
  • Amphetamine or derivatives
  • Alpha-amino acid
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Aralkylamine
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point262 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility2 mg/mL at 17 °CNot Available
LogPNot AvailableNot Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-Not Available134.252http://allccs.zhulab.cn/database/detail?ID=AllCCS00000065
[M+H]+Not Available141.898http://allccs.zhulab.cn/database/detail?ID=AllCCS00000065
Predicted Molecular Properties
PropertyValueSource
Water Solubility5.57 g/LALOGPS
logP-2.3ALOGPS
logP-1.5ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)2.01ChemAxon
pKa (Strongest Basic)8.88ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area83.55 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity47.1 m³·mol⁻¹ChemAxon
Polarizability17.76 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+139.63531661259
DarkChem[M-H]-135.46931661259
DeepCCS[M+H]+132.11530932474
DeepCCS[M-H]-128.28730932474
DeepCCS[M-2H]-165.52430932474
DeepCCS[M+Na]+141.06430932474
AllCCS[M+H]+140.632859911
AllCCS[M+H-H2O]+136.332859911
AllCCS[M+NH4]+144.532859911
AllCCS[M+Na]+145.632859911
AllCCS[M-H]-137.832859911
AllCCS[M+Na-2H]-138.632859911
AllCCS[M+HCOO]-139.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
o-TyrosineNC(CC1=CC=CC=C1O)C(O)=O3115.0Standard polar33892256
o-TyrosineNC(CC1=CC=CC=C1O)C(O)=O1750.8Standard non polar33892256
o-TyrosineNC(CC1=CC=CC=C1O)C(O)=O2033.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
o-Tyrosine,1TMS,isomer #1C[Si](C)(C)OC1=CC=CC=C1CC(N)C(=O)O1790.6Semi standard non polar33892256
o-Tyrosine,1TMS,isomer #2C[Si](C)(C)OC(=O)C(N)CC1=CC=CC=C1O1782.5Semi standard non polar33892256
o-Tyrosine,1TMS,isomer #3C[Si](C)(C)NC(CC1=CC=CC=C1O)C(=O)O1827.1Semi standard non polar33892256
o-Tyrosine,2TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CC1=CC=CC=C1O[Si](C)(C)C1808.4Semi standard non polar33892256
o-Tyrosine,2TMS,isomer #2C[Si](C)(C)NC(CC1=CC=CC=C1O[Si](C)(C)C)C(=O)O1866.3Semi standard non polar33892256
o-Tyrosine,2TMS,isomer #3C[Si](C)(C)NC(CC1=CC=CC=C1O)C(=O)O[Si](C)(C)C1815.2Semi standard non polar33892256
o-Tyrosine,2TMS,isomer #4C[Si](C)(C)N(C(CC1=CC=CC=C1O)C(=O)O)[Si](C)(C)C1999.8Semi standard non polar33892256
o-Tyrosine,3TMS,isomer #1C[Si](C)(C)NC(CC1=CC=CC=C1O[Si](C)(C)C)C(=O)O[Si](C)(C)C1846.9Semi standard non polar33892256
o-Tyrosine,3TMS,isomer #1C[Si](C)(C)NC(CC1=CC=CC=C1O[Si](C)(C)C)C(=O)O[Si](C)(C)C1899.0Standard non polar33892256
o-Tyrosine,3TMS,isomer #1C[Si](C)(C)NC(CC1=CC=CC=C1O[Si](C)(C)C)C(=O)O[Si](C)(C)C2046.3Standard polar33892256
o-Tyrosine,3TMS,isomer #2C[Si](C)(C)OC1=CC=CC=C1CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2043.0Semi standard non polar33892256
o-Tyrosine,3TMS,isomer #2C[Si](C)(C)OC1=CC=CC=C1CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1963.0Standard non polar33892256
o-Tyrosine,3TMS,isomer #2C[Si](C)(C)OC1=CC=CC=C1CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2202.6Standard polar33892256
o-Tyrosine,3TMS,isomer #3C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1O)N([Si](C)(C)C)[Si](C)(C)C2011.5Semi standard non polar33892256
o-Tyrosine,3TMS,isomer #3C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1O)N([Si](C)(C)C)[Si](C)(C)C2018.3Standard non polar33892256
o-Tyrosine,3TMS,isomer #3C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1O)N([Si](C)(C)C)[Si](C)(C)C2170.9Standard polar33892256
o-Tyrosine,4TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2097.4Semi standard non polar33892256
o-Tyrosine,4TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2025.9Standard non polar33892256
o-Tyrosine,4TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2026.1Standard polar33892256
o-Tyrosine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=CC=C1CC(N)C(=O)O2032.5Semi standard non polar33892256
o-Tyrosine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=CC=C1O2040.7Semi standard non polar33892256
o-Tyrosine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CC1=CC=CC=C1O)C(=O)O2079.5Semi standard non polar33892256
o-Tyrosine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=CC=C1O[Si](C)(C)C(C)(C)C2294.0Semi standard non polar33892256
o-Tyrosine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CC1=CC=CC=C1O[Si](C)(C)C(C)(C)C)C(=O)O2356.6Semi standard non polar33892256
o-Tyrosine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CC1=CC=CC=C1O)C(=O)O[Si](C)(C)C(C)(C)C2296.0Semi standard non polar33892256
o-Tyrosine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(CC1=CC=CC=C1O)C(=O)O)[Si](C)(C)C(C)(C)C2428.6Semi standard non polar33892256
o-Tyrosine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC1=CC=CC=C1O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2546.9Semi standard non polar33892256
o-Tyrosine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC1=CC=CC=C1O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2513.3Standard non polar33892256
o-Tyrosine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC1=CC=CC=C1O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2436.0Standard polar33892256
o-Tyrosine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=CC=C1CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2722.7Semi standard non polar33892256
o-Tyrosine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=CC=C1CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2571.0Standard non polar33892256
o-Tyrosine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=CC=C1CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2504.9Standard polar33892256
o-Tyrosine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2673.8Semi standard non polar33892256
o-Tyrosine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2630.2Standard non polar33892256
o-Tyrosine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2475.6Standard polar33892256
o-Tyrosine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2937.2Semi standard non polar33892256
o-Tyrosine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2782.8Standard non polar33892256
o-Tyrosine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2459.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - o-Tyrosine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-4900000000-aa81f75d9ed4e977df682017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - o-Tyrosine GC-MS (2 TMS) - 70eV, Positivesplash10-0a4i-5491000000-9a9969815e032107fc442017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - o-Tyrosine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - o-Tyrosine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - o-Tyrosine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - o-Tyrosine GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - o-Tyrosine GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - o-Tyrosine GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - o-Tyrosine GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - o-Tyrosine GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - o-Tyrosine GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - o-Tyrosine GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - o-Tyrosine GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - o-Tyrosine GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - o-Tyrosine GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - o-Tyrosine GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - o-Tyrosine GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - o-Tyrosine GC-MS (TBDMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - o-Tyrosine Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-001i-0900000000-ebb473b1eb9270c27a262012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - o-Tyrosine Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-015i-0900000000-d3b4c59468db65e33b802012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - o-Tyrosine Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-00kf-9700000000-cf7cdfd040ca5a451fa22012-07-25HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Tyrosine 10V, Positive-QTOFsplash10-0019-0900000000-01ee9c831970c7f79ede2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Tyrosine 20V, Positive-QTOFsplash10-000i-0900000000-04fdaa25b741b52c551e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Tyrosine 40V, Positive-QTOFsplash10-056r-9300000000-639776ec42cd7c70b7062017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Tyrosine 10V, Negative-QTOFsplash10-001i-1900000000-9911c42139ecbba3b8342017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Tyrosine 20V, Negative-QTOFsplash10-05fr-7900000000-b4167e456277ba9ec5ba2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Tyrosine 40V, Negative-QTOFsplash10-05fu-9200000000-159e5a860c481d1061092017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Tyrosine 10V, Negative-QTOFsplash10-00lr-0900000000-0789c3bec09b7b71842e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Tyrosine 20V, Negative-QTOFsplash10-0aor-2900000000-294b1d1404168e5de5712021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Tyrosine 40V, Negative-QTOFsplash10-05mo-9800000000-9ac4c7e756ac9d42572d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Tyrosine 10V, Positive-QTOFsplash10-00li-0900000000-1d0af1b840230361c6f82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Tyrosine 20V, Positive-QTOFsplash10-0aou-2900000000-66a3f07b95f44b6d03412021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Tyrosine 40V, Positive-QTOFsplash10-0006-9100000000-06c2ec0981d6e289ea4f2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Experimental 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)2021-10-10Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)2012-12-05Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Feces
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot Available
Normal
      Not Available
 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)FemaleNormal details
UrineDetected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023822
KNApSAcK IDNot Available
Chemspider ID82607
KEGG Compound IDNot Available
BioCyc IDCPD0-923
BiGG IDNot Available
Wikipedia LinkTyrosine
METLIN IDNot Available
PubChem Compound91482
PDB IDNot Available
ChEBI ID91038
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceKokotos, George; Tzougraki, Chrysa. Synthesis and study of substituted coumarins. A facile preparation of D,L-o-tyrosine. Journal of Heterocyclic Chemistry (1986), 23(1), 87-92
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Orhan H, Vermeulen NP, Tump C, Zappey H, Meerman JH: Simultaneous determination of tyrosine, phenylalanine and deoxyguanosine oxidation products by liquid chromatography-tandem mass spectrometry as non-invasive biomarkers for oxidative damage. J Chromatogr B Analyt Technol Biomed Life Sci. 2004 Jan 25;799(2):245-54. [PubMed:14670743 ]
  2. Manary MJ, Leeuwenburgh C, Heinecke JW: Increased oxidative stress in kwashiorkor. J Pediatr. 2000 Sep;137(3):421-4. [PubMed:10969271 ]
  3. Leeuwenburgh C, Hansen PA, Holloszy JO, Heinecke JW: Oxidized amino acids in the urine of aging rats: potential markers for assessing oxidative stress in vivo. Am J Physiol. 1999 Jan;276(1 Pt 2):R128-35. [PubMed:9887186 ]