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Showing metabocard for D-Tyrosine (HMDB0250803)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2021-09-11 07:54:43 UTC
Update Date2022-07-19 01:40:49 UTC
HMDB IDHMDB0250803
Secondary Accession NumbersNone
Metabolite Identification
Common NameD-Tyrosine
DescriptionL-Tyrosine, also known as Tyr or tirosina, 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. In humans, L-tyrosine is involved in the thyroid hormone synthesis pathway. L-Tyrosine is an odorless tasting compound. L-Tyrosine is found, on average, in the highest concentration within a few different foods, such as casein, milk (cow), and other soy product and in a lower concentration in winter squashes (Cucurbita maxima), nachos, and icing. L-Tyrosine has also been detected, but not quantified in, several different foods, such as sesbania flowers (Sesbania bispinosa), rabbiteye blueberries (Vaccinium virgatum), annual wild rice (Zizania aquatica), plantains (Musa × paradisiaca), and juniperus communis (Juniperus communis). This could make L-tyrosine a potential biomarker for the consumption of these foods. L-Tyrosine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on L-Tyrosine. This compound has been identified in human blood as reported by (PMID: 31557052 ). D-tyrosine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically D-Tyrosine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Data?1658194849
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0250803 (D-Tyrosine)


  Mrv1652310081709392D          

 13 13  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0250803 (D-Tyrosine)

HMDB0250803
     RDKit          3D
D-Tyrosine
 24 24  0  0  0  0  0  0  0  0999 V2000
   -1.6180   -1.6696   -0.6190 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8668   -0.2613   -0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    0.3743    0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742    0.2359    0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    1.2144   -0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    1.1149   -0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    0.0469    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782   -0.0545   -0.0672 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335   -0.9451    0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679   -0.8416    0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2895   -0.0414   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0607   -1.0076   -0.0979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7658    1.2380   -0.0478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3790   -2.2637   -0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5306   -1.9820   -1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5451    0.2139   -1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3553    1.4467    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4501   -0.0601    1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5830    2.0916   -0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647    1.8789   -0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0072    0.6362   -0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0161   -1.7796    1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5787   -1.6419    1.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1766    2.0565   -0.1382 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
  7  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
 10  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
  8 21  1  0
  9 22  1  0
 10 23  1  0
 13 24  1  0
M  END
Download

3D SDF for HMDB0250803 (D-Tyrosine)


  Mrv1652310081709392D          

 13 13  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250803

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CC1=CC=C(O)C=C1)C(O)=O

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

> <INCHI_KEY>
OUYCCCASQSFEME-UHFFFAOYSA-N

> <FORMULA>
C9H11NO3

> <MOLECULAR_WEIGHT>
181.1885

> <EXACT_MASS>
181.073893223

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
18.18459203412241

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-2.39

> <JCHEM_LOGP>
-1.4885940366836234

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.792157836784154

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9998472511533611

> <JCHEM_PKA_STRONGEST_BASIC>
9.185299922384795

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
47.0972

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tyrosin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0250803 (D-Tyrosine)

HMDB0250803
     RDKit          3D
D-Tyrosine
 24 24  0  0  0  0  0  0  0  0999 V2000
   -1.6180   -1.6696   -0.6190 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8668   -0.2613   -0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    0.3743    0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742    0.2359    0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    1.2144   -0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    1.1149   -0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    0.0469    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782   -0.0545   -0.0672 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335   -0.9451    0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679   -0.8416    0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2895   -0.0414   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0607   -1.0076   -0.0979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7658    1.2380   -0.0478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3790   -2.2637   -0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5306   -1.9820   -1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5451    0.2139   -1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3553    1.4467    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4501   -0.0601    1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5830    2.0916   -0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647    1.8789   -0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0072    0.6362   -0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0161   -1.7796    1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5787   -1.6419    1.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1766    2.0565   -0.1382 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
  7  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
 10  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
  8 21  1  0
  9 22  1  0
 10 23  1  0
 13 24  1  0
M  END
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PDB for HMDB0250803 (D-Tyrosine)

HEADER    PROTEIN                                 08-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-17         0                                  
HETATM    1  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
CONECT    1    3    6                                                       
CONECT    2    4    6                                                       
CONECT    3    1    7                                                       
CONECT    4    2    7                                                       
CONECT    5    6    8                                                       
CONECT    6    1    2    5                                                  
CONECT    7    3    4   11                                                  
CONECT    8    5    9   10                                                  
CONECT    9    8   12   13                                                  
CONECT   10    8                                                            
CONECT   11    7                                                            
CONECT   12    9                                                            
CONECT   13    9                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0250803 (D-Tyrosine)

COMPND    HMDB0250803
HETATM    1  N1  UNL     1      -1.618  -1.670  -0.619  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.867  -0.261  -0.501  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.073   0.374   0.623  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.374   0.236   0.458  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.066   1.214  -0.227  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.429   1.115  -0.400  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.112   0.047   0.105  1.00  0.00           C  
HETATM    8  O1  UNL     1       4.478  -0.054  -0.067  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.433  -0.945   0.797  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.068  -0.842   0.967  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.290  -0.041  -0.205  1.00  0.00           C  
HETATM   12  O2  UNL     1      -4.061  -1.008  -0.098  1.00  0.00           O  
HETATM   13  O3  UNL     1      -3.766   1.238  -0.048  1.00  0.00           O  
HETATM   14  H1  UNL     1      -2.379  -2.264  -0.196  1.00  0.00           H  
HETATM   15  H2  UNL     1      -1.531  -1.982  -1.609  1.00  0.00           H  
HETATM   16  H3  UNL     1      -1.545   0.214  -1.451  1.00  0.00           H  
HETATM   17  H4  UNL     1      -1.355   1.447   0.646  1.00  0.00           H  
HETATM   18  H5  UNL     1      -1.450  -0.060   1.588  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.583   2.092  -0.656  1.00  0.00           H  
HETATM   20  H7  UNL     1       2.965   1.879  -0.935  1.00  0.00           H  
HETATM   21  H8  UNL     1       5.007   0.636  -0.558  1.00  0.00           H  
HETATM   22  H9  UNL     1       3.016  -1.780   1.183  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.579  -1.642   1.515  1.00  0.00           H  
HETATM   24  H11 UNL     1      -3.177   2.056  -0.138  1.00  0.00           H  
CONECT    1    2   14   15
CONECT    2    3   11   16
CONECT    3    4   17   18
CONECT    4    5    5   10
CONECT    5    6   19
CONECT    6    7    7   20
CONECT    7    8    9
CONECT    8   21
CONECT    9   10   10   22
CONECT   10   23
CONECT   11   12   12   13
CONECT   13   24
END
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SMILES for HMDB0250803 (D-Tyrosine)

NC(CC1=CC=C(O)C=C1)C(O)=O
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INCHI for HMDB0250803 (D-Tyrosine)

InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Amino-3-(4-hydroxyphenyl)propanoic acidChEBI
2-Amino-3-(p-hydroxyphenyl)propionic acidChEBI
3-(p-Hydroxyphenyl)alanineChEBI
TirosinaChEBI
TyrChEBI
TyrosinChEBI
YChEBI
2-Amino-3-(4-hydroxyphenyl)propanoateGenerator
2-Amino-3-(p-hydroxyphenyl)propionateGenerator
Chemical FormulaC9H11NO3
Average Molecular Weight181.1885
Monoisotopic Molecular Weight181.073893223
IUPAC Name2-amino-3-(4-hydroxyphenyl)propanoic acid
Traditional Nametyrosin
CAS Registry NumberNot Available
SMILES
NC(CC1=CC=C(O)C=C1)C(O)=O
InChI Identifier
InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)
InChI KeyOUYCCCASQSFEME-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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentTyrosine and derivatives
Alternative Parents
Substituents
  • Tyrosine or derivatives
  • Phenylalanine or derivatives
  • 3-phenylpropanoic-acid
  • Amphetamine or derivatives
  • Alpha-amino acid
  • 1-hydroxy-2-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
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-2.4ALOGPS
logP-1.5ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)2ChemAxon
pKa (Strongest Basic)9.19ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area83.55 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity47.1 m³·mol⁻¹ChemAxon
Polarizability18.18 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
AllCCS[M+H]+140.532859911
AllCCS[M+H-H2O]+136.332859911
AllCCS[M+NH4]+144.432859911
AllCCS[M+Na]+145.632859911
AllCCS[M-H]-138.732859911
AllCCS[M+Na-2H]-139.632859911
AllCCS[M+HCOO]-140.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.4301 minutes33406817
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid491.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid276.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid77.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid165.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid62.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid269.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid245.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)786.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid626.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid102.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid688.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid161.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid194.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate582.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA446.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water310.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
D-TyrosineNC(CC1=CC=C(O)C=C1)C(O)=O3254.8Standard polar33892256
D-TyrosineNC(CC1=CC=C(O)C=C1)C(O)=O1859.0Standard non polar33892256
D-TyrosineNC(CC1=CC=C(O)C=C1)C(O)=O2134.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
D-Tyrosine,3TMS,isomer #1C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C1955.8Semi standard non polar33892256
D-Tyrosine,3TMS,isomer #1C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C1936.5Standard non polar33892256
D-Tyrosine,3TMS,isomer #1C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C2110.3Standard polar33892256
D-Tyrosine,3TMS,isomer #2C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C12127.8Semi standard non polar33892256
D-Tyrosine,3TMS,isomer #2C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C12010.3Standard non polar33892256
D-Tyrosine,3TMS,isomer #2C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C12260.0Standard polar33892256
D-Tyrosine,3TMS,isomer #3C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C2082.6Semi standard non polar33892256
D-Tyrosine,3TMS,isomer #3C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C2102.5Standard non polar33892256
D-Tyrosine,3TMS,isomer #3C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C2240.3Standard polar33892256
D-Tyrosine,4TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C2153.8Semi standard non polar33892256
D-Tyrosine,4TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C2059.5Standard non polar33892256
D-Tyrosine,4TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C2076.0Standard polar33892256
D-Tyrosine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C2667.7Semi standard non polar33892256
D-Tyrosine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C2574.6Standard non polar33892256
D-Tyrosine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C2484.8Standard polar33892256
D-Tyrosine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12849.9Semi standard non polar33892256
D-Tyrosine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12629.6Standard non polar33892256
D-Tyrosine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12550.2Standard polar33892256
D-Tyrosine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2742.1Semi standard non polar33892256
D-Tyrosine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2709.2Standard non polar33892256
D-Tyrosine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2527.0Standard polar33892256
D-Tyrosine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=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)C3056.8Semi standard non polar33892256
D-Tyrosine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=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)C2821.9Standard non polar33892256
D-Tyrosine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=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)C2503.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-amino-3-(4-hydroxyphenyl)propanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4r-4900000000-fb040ac104208d200d8c2018-04-09Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-amino-3-(4-hydroxyphenyl)propanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-amino-3-(4-hydroxyphenyl)propanoic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-amino-3-(4-hydroxyphenyl)propanoic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-amino-3-(4-hydroxyphenyl)propanoic acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-amino-3-(4-hydroxyphenyl)propanoic acid GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-amino-3-(4-hydroxyphenyl)propanoic acid GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-amino-3-(4-hydroxyphenyl)propanoic acid GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-amino-3-(4-hydroxyphenyl)propanoic acid GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-amino-3-(4-hydroxyphenyl)propanoic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-amino-3-(4-hydroxyphenyl)propanoic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-amino-3-(4-hydroxyphenyl)propanoic acid GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-amino-3-(4-hydroxyphenyl)propanoic acid GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-amino-3-(4-hydroxyphenyl)propanoic acid GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-amino-3-(4-hydroxyphenyl)propanoic acid GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-amino-3-(4-hydroxyphenyl)propanoic acid GC-MS (TBDMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0a4i-3900000000-7a26097fda66f2f445b52014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Tyrosine 40V, Positive-QTOFsplash10-0006-9200000000-2547dae1665803f38bd12021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Tyrosine 30V, Positive-QTOFsplash10-00rf-6900000000-b2b0f8f68423fbfd602c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Tyrosine 6V, Negative-QTOFsplash10-001i-0900000000-3a614a31d778b5df1dc52021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Tyrosine 6V, Positive-QTOFsplash10-014r-0900000000-e0fcbbd1a3428bca9ec32021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Tyrosine 45V, Positive-QTOFsplash10-000i-0900000000-68cd9dcfb64ff4fab1972021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Tyrosine 30V, Positive-QTOFsplash10-00kr-0900000000-03fe77841e11d74f5df72021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Tyrosine 40V, Positive-QTOFsplash10-000i-0900000000-4a714f9a050c975b9c942021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Tyrosine 15V, Positive-QTOFsplash10-014i-0900000000-dceaa0a6a4997d0a9e6d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Tyrosine 25V, Positive-QTOFsplash10-014r-0900000000-4c7edd239a412ca97d142021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Tyrosine 10V, Negative-QTOFsplash10-001i-0900000000-2c0f9a585c243ecc645f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Tyrosine 20V, Negative-QTOFsplash10-014i-0900000000-ecbde0599ce71965579a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Tyrosine 20V, Positive-QTOFsplash10-014i-0900000000-39abc09c5fc3d275d44b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Tyrosine 35V, Positive-QTOFsplash10-00kr-0900000000-00cb1ae859c330a9a3be2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Tyrosine 10V, Positive-QTOFsplash10-00kr-0900000000-4902904e7400106e84d52021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Tyrosine 40V, Positive-QTOFsplash10-0006-9200000000-290ac7df2e0f388c56ae2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Tyrosine 20V, Positive-QTOFsplash10-0006-9700000000-194f27fb6aa928ff06502021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Tyrosine 40V, Positive-QTOFsplash10-002f-9000000000-d55fb2db34d35408a0842021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Tyrosine 30V, Positive-QTOFsplash10-00rf-6900000000-f692bfce6e48ce1954192021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Tyrosine 25V, Positive-QTOFsplash10-00kr-0900000000-87801ed16c51bc9eea002021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Tyrosine 10V, Positive-QTOFsplash10-01q0-0900000000-64b5df3e494e5df5c1be2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Tyrosine 20V, Positive-QTOFsplash10-000i-0900000000-c38735d64e2a16bd0c682015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Tyrosine 40V, Positive-QTOFsplash10-0a4i-6900000000-6696908ff67c37922f992015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Tyrosine 10V, Negative-QTOFsplash10-001i-0900000000-941af648c85b3f0f7c662015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Tyrosine 20V, Negative-QTOFsplash10-01q9-1900000000-b7d3075f2496303aeb372015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Tyrosine 40V, Negative-QTOFsplash10-05fr-9700000000-c242deae91617b5e87352015-05-27Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified108(80-350) uMAdult (>18 years old)BothSepsis details
Associated Disorders and Diseases
Disease References
Sepsis
  1. Ferrario M, Cambiaghi A, Brunelli L, Giordano S, Caironi P, Guatteri L, Raimondi F, Gattinoni L, Latini R, Masson S, Ristagno G, Pastorelli R: Mortality prediction in patients with severe septic shock: a pilot study using a target metabolomics approach. Sci Rep. 2016 Feb 5;6:20391. doi: 10.1038/srep20391. [PubMed:26847922 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000446
KNApSAcK IDC00001397
Chemspider ID1121
KEGG Compound IDC01536
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTyrosine
METLIN IDNot Available
PubChem Compound1153
PDB IDNot Available
ChEBI ID18186
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1242071
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]