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Showing metabocard for 2-Fluoro-5-hydroxy-L-phenylalanine (HMDB0244653)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:47:56 UTC
Update Date2021-09-26 22:52:33 UTC
HMDB IDHMDB0244653
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Fluoro-5-hydroxy-L-phenylalanine
Description2-Fluoro-5-hydroxy-L-phenylalanine 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. Based on a literature review very few articles have been published on 2-Fluoro-5-hydroxy-L-phenylalanine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-fluoro-5-hydroxy-l-phenylalanine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Fluoro-5-hydroxy-L-phenylalanine 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0244653 (2-Fluoro-5-hydroxy-L-phenylalanine)


  Mrv1652309102123482D          

 14 14  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    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    2.0625    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
  3 14  1  0  0  0  0
M  END
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3D MOL for HMDB0244653 (2-Fluoro-5-hydroxy-L-phenylalanine)

HMDB0244653
     RDKit          3D
2-Fluoro-5-hydroxy-L-phenylalanine
 24 24  0  0  0  0  0  0  0  0999 V2000
   -2.0138    0.9022    0.6729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7152   -0.4607    0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6163   -0.6583   -0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6318   -0.0445   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6286   -0.8665    0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8003   -0.3370    0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751   -1.1688    1.4396 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9423    1.0397    0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    1.8522    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7860    1.3242   -0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1765    2.1337   -0.7169 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9063   -1.2511   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7281   -2.4599   -0.3315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1647   -0.6806   -0.1071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6874    1.3715    0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3952    0.9548    1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3282   -0.9257    1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4745   -1.7419   -0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542   -0.1296   -1.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4888   -1.9559    0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703   -1.5102    0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8638    1.4487    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0752    2.9262    0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3651    0.2373    0.2563 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  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
 10  4  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 14 24  1  0
M  END
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3D SDF for HMDB0244653 (2-Fluoro-5-hydroxy-L-phenylalanine)


  Mrv1652309102123482D          

 14 14  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    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    2.0625    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
  3 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244653

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10FNO3/c10-7-2-1-6(12)3-5(7)4-8(11)9(13)14/h1-3,8,12H,4,11H2,(H,13,14)

> <INCHI_KEY>
YTYMWTLCTJSNDC-UHFFFAOYSA-N

> <FORMULA>
C9H10FNO3

> <MOLECULAR_WEIGHT>
199.181

> <EXACT_MASS>
199.064471349

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
18.21825510837735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-(2-fluoro-5-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-2.10

> <JCHEM_LOGP>
-1.3458831445222201

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.924863902964086

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5515475127830998

> <JCHEM_PKA_STRONGEST_BASIC>
9.554252532602472

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
47.3136

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-(2-fluoro-5-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0244653 (2-Fluoro-5-hydroxy-L-phenylalanine)

HMDB0244653
     RDKit          3D
2-Fluoro-5-hydroxy-L-phenylalanine
 24 24  0  0  0  0  0  0  0  0999 V2000
   -2.0138    0.9022    0.6729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7152   -0.4607    0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6163   -0.6583   -0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6318   -0.0445   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6286   -0.8665    0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8003   -0.3370    0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751   -1.1688    1.4396 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9423    1.0397    0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    1.8522    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7860    1.3242   -0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1765    2.1337   -0.7169 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9063   -1.2511   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7281   -2.4599   -0.3315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1647   -0.6806   -0.1071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6874    1.3715    0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3952    0.9548    1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3282   -0.9257    1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4745   -1.7419   -0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542   -0.1296   -1.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4888   -1.9559    0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703   -1.5102    0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8638    1.4487    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0752    2.9262    0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3651    0.2373    0.2563 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  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
 10  4  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 14 24  1  0
M  END
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PDB for HMDB0244653 (2-Fluoro-5-hydroxy-L-phenylalanine)

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      -0.000  -3.080   0.000  0.00  0.00           N+0
HETATM   14  F   UNK     0       1.334  -2.310   0.000  0.00  0.00           F+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    9                                                            
CONECT   14    3                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0244653 (2-Fluoro-5-hydroxy-L-phenylalanine)

COMPND    HMDB0244653
HETATM    1  N1  UNL     1      -2.014   0.902   0.673  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.715  -0.461   0.373  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.616  -0.658  -0.640  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.632  -0.044  -0.126  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.629  -0.866   0.415  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.800  -0.337   0.908  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.775  -1.169   1.440  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.942   1.040   0.842  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.963   1.852   0.310  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.786   1.324  -0.186  1.00  0.00           C  
HETATM   11  F1  UNL     1      -0.176   2.134  -0.717  1.00  0.00           F  
HETATM   12  C9  UNL     1      -2.906  -1.251  -0.042  1.00  0.00           C  
HETATM   13  O2  UNL     1      -2.728  -2.460  -0.331  1.00  0.00           O  
HETATM   14  O3  UNL     1      -4.165  -0.681  -0.107  1.00  0.00           O  
HETATM   15  H1  UNL     1      -2.687   1.372   0.047  1.00  0.00           H  
HETATM   16  H2  UNL     1      -2.395   0.955   1.649  1.00  0.00           H  
HETATM   17  H3  UNL     1      -1.328  -0.926   1.325  1.00  0.00           H  
HETATM   18  H4  UNL     1      -0.474  -1.742  -0.795  1.00  0.00           H  
HETATM   19  H5  UNL     1      -0.854  -0.130  -1.604  1.00  0.00           H  
HETATM   20  H6  UNL     1       1.489  -1.956   0.454  1.00  0.00           H  
HETATM   21  H7  UNL     1       4.470  -1.510   0.771  1.00  0.00           H  
HETATM   22  H8  UNL     1       3.864   1.449   1.229  1.00  0.00           H  
HETATM   23  H9  UNL     1       2.075   2.926   0.261  1.00  0.00           H  
HETATM   24  H10 UNL     1      -4.365   0.237   0.256  1.00  0.00           H  
CONECT    1    2   15   16
CONECT    2    3   12   17
CONECT    3    4   18   19
CONECT    4    5    5   10
CONECT    5    6   20
CONECT    6    7    8    8
CONECT    7   21
CONECT    8    9   22
CONECT    9   10   10   23
CONECT   10   11
CONECT   12   13   13   14
CONECT   14   24
END
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SMILES for HMDB0244653 (2-Fluoro-5-hydroxy-L-phenylalanine)

NC(CC1=C(F)C=CC(O)=C1)C(O)=O
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INCHI for HMDB0244653 (2-Fluoro-5-hydroxy-L-phenylalanine)

InChI=1S/C9H10FNO3/c10-7-2-1-6(12)3-5(7)4-8(11)9(13)14/h1-3,8,12H,4,11H2,(H,13,14)
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC9H10FNO3
Average Molecular Weight199.181
Monoisotopic Molecular Weight199.064471349
IUPAC Name2-amino-3-(2-fluoro-5-hydroxyphenyl)propanoic acid
Traditional Name2-amino-3-(2-fluoro-5-hydroxyphenyl)propanoic acid
CAS Registry NumberNot Available
SMILES
NC(CC1=C(F)C=CC(O)=C1)C(O)=O
InChI Identifier
InChI=1S/C9H10FNO3/c10-7-2-1-6(12)3-5(7)4-8(11)9(13)14/h1-3,8,12H,4,11H2,(H,13,14)
InChI KeyYTYMWTLCTJSNDC-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
  • Alpha-amino acid
  • Amphetamine or derivatives
  • 4-halophenol
  • 4-fluorophenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Halobenzene
  • Fluorobenzene
  • Aralkylamine
  • Phenol
  • Aryl fluoride
  • Aryl halide
  • Benzenoid
  • Monocyclic benzene moiety
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Organohalogen compound
  • Organofluoride
  • Organonitrogen compound
  • Organooxygen compound
  • Carbonyl group
  • Primary amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot 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-2.1ALOGPS
logP-1.3ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)1.55ChemAxon
pKa (Strongest Basic)9.55ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area83.55 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity47.31 m³·mol⁻¹ChemAxon
Polarizability18.22 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
DeepCCS[M+H]+140.82330932474
DeepCCS[M-H]-137.50330932474
DeepCCS[M-2H]-174.38830932474
DeepCCS[M+Na]+149.92630932474
AllCCS[M+H]+144.532859911
AllCCS[M+H-H2O]+140.632859911
AllCCS[M+NH4]+148.132859911
AllCCS[M+Na]+149.232859911
AllCCS[M-H]-139.932859911
AllCCS[M+Na-2H]-140.632859911
AllCCS[M+HCOO]-141.432859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.5791 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20227.15 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid552.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid283.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid77.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid169.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid72.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid288.9 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 Acid262.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)757.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid643.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid120.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid737.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid166.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid208.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate542.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA431.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water270.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Fluoro-5-hydroxy-L-phenylalanineNC(CC1=C(F)C=CC(O)=C1)C(O)=O3087.1Standard polar33892256
2-Fluoro-5-hydroxy-L-phenylalanineNC(CC1=C(F)C=CC(O)=C1)C(O)=O1747.7Standard non polar33892256
2-Fluoro-5-hydroxy-L-phenylalanineNC(CC1=C(F)C=CC(O)=C1)C(O)=O1936.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Fluoro-5-hydroxy-L-phenylalanine,3TMS,isomer #1C[Si](C)(C)NC(CC1=CC(O[Si](C)(C)C)=CC=C1F)C(=O)O[Si](C)(C)C1876.8Semi standard non polar33892256
2-Fluoro-5-hydroxy-L-phenylalanine,3TMS,isomer #1C[Si](C)(C)NC(CC1=CC(O[Si](C)(C)C)=CC=C1F)C(=O)O[Si](C)(C)C1909.1Standard non polar33892256
2-Fluoro-5-hydroxy-L-phenylalanine,3TMS,isomer #1C[Si](C)(C)NC(CC1=CC(O[Si](C)(C)C)=CC=C1F)C(=O)O[Si](C)(C)C2011.5Standard polar33892256
2-Fluoro-5-hydroxy-L-phenylalanine,3TMS,isomer #2C[Si](C)(C)OC1=CC=C(F)C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C12066.2Semi standard non polar33892256
2-Fluoro-5-hydroxy-L-phenylalanine,3TMS,isomer #2C[Si](C)(C)OC1=CC=C(F)C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C11979.9Standard non polar33892256
2-Fluoro-5-hydroxy-L-phenylalanine,3TMS,isomer #2C[Si](C)(C)OC1=CC=C(F)C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C12168.5Standard polar33892256
2-Fluoro-5-hydroxy-L-phenylalanine,3TMS,isomer #3C[Si](C)(C)OC(=O)C(CC1=CC(O)=CC=C1F)N([Si](C)(C)C)[Si](C)(C)C2053.1Semi standard non polar33892256
2-Fluoro-5-hydroxy-L-phenylalanine,3TMS,isomer #3C[Si](C)(C)OC(=O)C(CC1=CC(O)=CC=C1F)N([Si](C)(C)C)[Si](C)(C)C2044.7Standard non polar33892256
2-Fluoro-5-hydroxy-L-phenylalanine,3TMS,isomer #3C[Si](C)(C)OC(=O)C(CC1=CC(O)=CC=C1F)N([Si](C)(C)C)[Si](C)(C)C2141.4Standard polar33892256
2-Fluoro-5-hydroxy-L-phenylalanine,4TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CC(O[Si](C)(C)C)=CC=C1F)N([Si](C)(C)C)[Si](C)(C)C2126.9Semi standard non polar33892256
2-Fluoro-5-hydroxy-L-phenylalanine,4TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CC(O[Si](C)(C)C)=CC=C1F)N([Si](C)(C)C)[Si](C)(C)C2039.5Standard non polar33892256
2-Fluoro-5-hydroxy-L-phenylalanine,4TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CC(O[Si](C)(C)C)=CC=C1F)N([Si](C)(C)C)[Si](C)(C)C1993.9Standard polar33892256
2-Fluoro-5-hydroxy-L-phenylalanine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1F)C(=O)O[Si](C)(C)C(C)(C)C2547.9Semi standard non polar33892256
2-Fluoro-5-hydroxy-L-phenylalanine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1F)C(=O)O[Si](C)(C)C(C)(C)C2507.6Standard non polar33892256
2-Fluoro-5-hydroxy-L-phenylalanine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1F)C(=O)O[Si](C)(C)C(C)(C)C2397.9Standard polar33892256
2-Fluoro-5-hydroxy-L-phenylalanine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(F)C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12740.5Semi standard non polar33892256
2-Fluoro-5-hydroxy-L-phenylalanine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(F)C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12571.7Standard non polar33892256
2-Fluoro-5-hydroxy-L-phenylalanine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(F)C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12458.7Standard polar33892256
2-Fluoro-5-hydroxy-L-phenylalanine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC(O)=CC=C1F)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2705.2Semi standard non polar33892256
2-Fluoro-5-hydroxy-L-phenylalanine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC(O)=CC=C1F)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2651.7Standard non polar33892256
2-Fluoro-5-hydroxy-L-phenylalanine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC(O)=CC=C1F)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2445.1Standard polar33892256
2-Fluoro-5-hydroxy-L-phenylalanine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1F)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2957.8Semi standard non polar33892256
2-Fluoro-5-hydroxy-L-phenylalanine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1F)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2787.3Standard non polar33892256
2-Fluoro-5-hydroxy-L-phenylalanine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1F)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2432.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Fluoro-5-hydroxy-L-phenylalanine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fb9-3900000000-6c919f35aebcb8f465102021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Fluoro-5-hydroxy-L-phenylalanine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Fluoro-5-hydroxy-L-phenylalanine GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Fluoro-5-hydroxy-L-phenylalanine GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Fluoro-5-hydroxy-L-phenylalanine GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Fluoro-5-hydroxy-L-phenylalanine GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Fluoro-5-hydroxy-L-phenylalanine GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Fluoro-5-hydroxy-L-phenylalanine GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Fluoro-5-hydroxy-L-phenylalanine GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Fluoro-5-hydroxy-L-phenylalanine GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Fluoro-5-hydroxy-L-phenylalanine GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Fluoro-5-hydroxy-L-phenylalanine GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Fluoro-5-hydroxy-L-phenylalanine GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Fluoro-5-hydroxy-L-phenylalanine GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Fluoro-5-hydroxy-L-phenylalanine GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Fluoro-5-hydroxy-L-phenylalanine GC-MS (TBDMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Fluoro-5-hydroxy-L-phenylalanine 10V, Positive-QTOFsplash10-0ue9-0960000000-a671e4e3dd8c056f17d22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Fluoro-5-hydroxy-L-phenylalanine 20V, Positive-QTOFsplash10-004r-0900000000-393b6fd783d984e13a632021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Fluoro-5-hydroxy-L-phenylalanine 40V, Positive-QTOFsplash10-004i-4900000000-c587b5138f80b4f5824b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Fluoro-5-hydroxy-L-phenylalanine 10V, Negative-QTOFsplash10-0002-0900000000-c59d4a1c06cab99b192b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Fluoro-5-hydroxy-L-phenylalanine 20V, Negative-QTOFsplash10-0gl1-3900000000-8112deee5f326113a78e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Fluoro-5-hydroxy-L-phenylalanine 40V, Negative-QTOFsplash10-00or-5900000000-dce6c6b0782b76f6f2c72021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart 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
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10695889
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14211589
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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 ]