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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:25:21 UTC

Update Date

2021-09-26 22:58:23 UTC

HMDB ID

HMDB0248213

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine

Description

2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine, also known as MFMD or alpha-monofluoromethyldopa, belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. Based on a literature review very few articles have been published on 2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-(fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine 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

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

HMDB0248213
     RDKit          3D
2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine
 28 28  0  0  0  0  0  0  0  0999 V2000
   -1.4096   -0.3148    1.7012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7412    0.1661    0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1884   -0.9878   -0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1932   -1.9225   -0.6500 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7013    0.9900   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5887    0.3966   -0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749   -0.2893   -1.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2238   -0.8385   -1.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1588   -0.6887   -0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4170   -1.2418   -0.9920 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8206   -0.0061    0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933    0.1145    1.3254 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5592    0.5285    0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9645    1.0025    0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4969    1.1643    1.6462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4673    1.5761   -0.6215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499   -1.3788    1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0287   -0.0261    2.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0467   -1.4975   -0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4064   -0.5458   -1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227    1.3369   -1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5676    1.9251    0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256   -0.3902   -2.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4530   -1.3607   -2.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1272   -1.1434   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5371    0.6169    2.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3604    1.0504    1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4553    1.7642   -0.7332 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
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
  2 14  1  0
 14 15  2  0
 14 16  1  0
 13  6  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  8 24  1  0
 10 25  1  0
 12 26  1  0
 13 27  1  0
 16 28  1  0
M  END


  Mrv1652309112103252D          

 16 16  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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    3.1895    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    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
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
  4 15  1  0  0  0  0
  3 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248213

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12FNO4/c11-5-10(12,9(15)16)4-6-1-2-7(13)8(14)3-6/h1-3,13-14H,4-5,12H2,(H,15,16)

> <INCHI_KEY>
NRNSHPCDKHOUOE-UHFFFAOYSA-N

> <FORMULA>
C10H12FNO4

> <MOLECULAR_WEIGHT>
229.207

> <EXACT_MASS>
229.075036033

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.811785951196388

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-2-[(3,4-dihydroxyphenyl)methyl]-3-fluoropropanoic acid

> <ALOGPS_LOGP>
-1.97

> <JCHEM_LOGP>
-1.5142062772463234

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.355542017028728

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7979607266483786

> <JCHEM_PKA_STRONGEST_BASIC>
8.443695636376741

> <JCHEM_POLAR_SURFACE_AREA>
103.78

> <JCHEM_REFRACTIVITY>
53.643

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-2-[(3,4-dihydroxyphenyl)methyl]-3-fluoropropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248213
     RDKit          3D
2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine
 28 28  0  0  0  0  0  0  0  0999 V2000
   -1.4096   -0.3148    1.7012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7412    0.1661    0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1884   -0.9878   -0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1932   -1.9225   -0.6500 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7013    0.9900   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5887    0.3966   -0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749   -0.2893   -1.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2238   -0.8385   -1.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1588   -0.6887   -0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4170   -1.2418   -0.9920 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8206   -0.0061    0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933    0.1145    1.3254 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5592    0.5285    0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9645    1.0025    0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4969    1.1643    1.6462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4673    1.5761   -0.6215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499   -1.3788    1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0287   -0.0261    2.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0467   -1.4975   -0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4064   -0.5458   -1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227    1.3369   -1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5676    1.9251    0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256   -0.3902   -2.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4530   -1.3607   -2.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1272   -1.1434   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5371    0.6169    2.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3604    1.0504    1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4553    1.7642   -0.7332 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
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
  2 14  1  0
 14 15  2  0
 14 16  1  0
 13  6  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  8 24  1  0
 10 25  1  0
 12 26  1  0
 13 27  1  0
 16 28  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-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  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.770   5.954   0.000  0.00  0.00           C+0
HETATM   10  F   UNK     0       2.310   5.954   0.000  0.00  0.00           F+0
HETATM   11  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      -0.770   3.286   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   16                                                  
CONECT    4    3    5   15                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11   14                                             
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    8                                                            
CONECT   15    4                                                            
CONECT   16    3                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0248213
HETATM    1  N1  UNL     1      -1.410  -0.315   1.701  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.741   0.166   0.404  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.188  -0.988  -0.512  1.00  0.00           C  
HETATM    4  F1  UNL     1      -1.193  -1.922  -0.650  1.00  0.00           F  
HETATM    5  C3  UNL     1      -0.701   0.990  -0.261  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.589   0.397  -0.509  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.975  -0.289  -1.628  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.224  -0.838  -1.815  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.159  -0.689  -0.803  1.00  0.00           C  
HETATM   10  O1  UNL     1       4.417  -1.242  -0.992  1.00  0.00           O  
HETATM   11  C8  UNL     1       2.821  -0.006   0.345  1.00  0.00           C  
HETATM   12  O2  UNL     1       3.793   0.114   1.325  1.00  0.00           O  
HETATM   13  C9  UNL     1       1.559   0.529   0.493  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.964   1.002   0.531  1.00  0.00           C  
HETATM   15  O3  UNL     1      -3.497   1.164   1.646  1.00  0.00           O  
HETATM   16  O4  UNL     1      -3.467   1.576  -0.621  1.00  0.00           O  
HETATM   17  H1  UNL     1      -1.450  -1.379   1.681  1.00  0.00           H  
HETATM   18  H2  UNL     1      -2.029  -0.026   2.466  1.00  0.00           H  
HETATM   19  H3  UNL     1      -3.047  -1.498  -0.028  1.00  0.00           H  
HETATM   20  H4  UNL     1      -2.406  -0.546  -1.482  1.00  0.00           H  
HETATM   21  H5  UNL     1      -1.123   1.337  -1.241  1.00  0.00           H  
HETATM   22  H6  UNL     1      -0.568   1.925   0.335  1.00  0.00           H  
HETATM   23  H7  UNL     1       0.226  -0.390  -2.399  1.00  0.00           H  
HETATM   24  H8  UNL     1       2.453  -1.361  -2.716  1.00  0.00           H  
HETATM   25  H9  UNL     1       5.127  -1.143  -0.255  1.00  0.00           H  
HETATM   26  H10 UNL     1       3.537   0.617   2.165  1.00  0.00           H  
HETATM   27  H11 UNL     1       1.360   1.050   1.416  1.00  0.00           H  
HETATM   28  H12 UNL     1      -4.455   1.764  -0.733  1.00  0.00           H  
CONECT    1    2   17   18
CONECT    2    3    5   14
CONECT    3    4   19   20
CONECT    5    6   21   22
CONECT    6    7    7   13
CONECT    7    8   23
CONECT    8    9    9   24
CONECT    9   10   11
CONECT   10   25
CONECT   11   12   13   13
CONECT   12   26
CONECT   13   27
CONECT   14   15   15   16
CONECT   16   28
END

HMDB0248213
     RDKit          3D
2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine
 28 28  0  0  0  0  0  0  0  0999 V2000
   -1.4096   -0.3148    1.7012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7412    0.1661    0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1884   -0.9878   -0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1932   -1.9225   -0.6500 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7013    0.9900   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5887    0.3966   -0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749   -0.2893   -1.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2238   -0.8385   -1.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1588   -0.6887   -0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4170   -1.2418   -0.9920 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8206   -0.0061    0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933    0.1145    1.3254 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5592    0.5285    0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9645    1.0025    0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4969    1.1643    1.6462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4673    1.5761   -0.6215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499   -1.3788    1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0287   -0.0261    2.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0467   -1.4975   -0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4064   -0.5458   -1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227    1.3369   -1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5676    1.9251    0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256   -0.3902   -2.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4530   -1.3607   -2.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1272   -1.1434   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5371    0.6169    2.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3604    1.0504    1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4553    1.7642   -0.7332 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
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
  2 14  1  0
 14 15  2  0
 14 16  1  0
 13  6  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  8 24  1  0
 10 25  1  0
 12 26  1  0
 13 27  1  0
 16 28  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Amino-2-[(3,4-dihydroxyphenyl)methyl]-3-fluoropropanoate	HMDB
MFMD	MeSH
alpha-Monofluoromethyldopa	MeSH
alpha-Monofluoromethyldopa, (L)-isomer	MeSH
Monofluoromethyl-dopa	MeSH
alpha-Fluoromethyldopa	MeSH
alpha-(Fluoromethyl)-3-hydroxy-L-tyrosine	MeSH

Chemical Formula

C₁₀H₁₂FNO₄

Average Molecular Weight

229.207

Monoisotopic Molecular Weight

229.075036033

IUPAC Name

2-amino-2-[(3,4-dihydroxyphenyl)methyl]-3-fluoropropanoic acid

Traditional Name

2-amino-2-[(3,4-dihydroxyphenyl)methyl]-3-fluoropropanoic acid

CAS Registry Number

Not Available

SMILES

NC(CF)(CC1=CC(O)=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C10H12FNO4/c11-5-10(12,9(15)16)4-6-1-2-7(13)8(14)3-6/h1-3,13-14H,4-5,12H2,(H,15,16)

InChI Key

NRNSHPCDKHOUOE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Phenylpropanoic acids

Sub Class

Not Available

Direct Parent

Phenylpropanoic acids

Alternative Parents

Substituents

3-phenylpropanoic-acid
Alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Phenol
Benzenoid
Monocyclic benzene moiety
Amino acid or derivatives
Amino acid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Alkyl fluoride
Organohalogen compound
Primary aliphatic amine
Organofluoride
Organonitrogen compound
Organooxygen compound
Carbonyl group
Primary amine
Hydrocarbon derivative
Organic oxide
Amine
Organic oxygen compound
Organic nitrogen compound
Alkyl halide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2	ALOGPS
logP	-1.5	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	1.8	ChemAxon
pKa (Strongest Basic)	8.44	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	103.78 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	53.64 m³·mol⁻¹	ChemAxon
Polarizability	20.81 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	150.54	30932474
DeepCCS	[M-H]-	148.182	30932474
DeepCCS	[M-2H]-	181.69	30932474
DeepCCS	[M+Na]+	156.798	30932474
AllCCS	[M+H]+	149.5	32859911
AllCCS	[M+H-H2O]+	145.7	32859911
AllCCS	[M+NH4]+	153.0	32859911
AllCCS	[M+Na]+	154.1	32859911
AllCCS	[M-H]-	147.3	32859911
AllCCS	[M+Na-2H]-	147.6	32859911
AllCCS	[M+HCOO]-	148.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	9.2825 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.58 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	474.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	251.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	71.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	154.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	42.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	270.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	226.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	784.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	584.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	64.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	697.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	158.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	173.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	565.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	490.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	393.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine	NC(CF)(CC1=CC(O)=C(O)C=C1)C(O)=O	3451.3	Standard polar	33892256
2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine	NC(CF)(CC1=CC(O)=C(O)C=C1)C(O)=O	2040.9	Standard non polar	33892256
2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine	NC(CF)(CC1=CC(O)=C(O)C=C1)C(O)=O	2067.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine,4TMS,isomer #1	C[Si](C)(C)NC(CF)(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	2096.3	Semi standard non polar	33892256
2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine,4TMS,isomer #1	C[Si](C)(C)NC(CF)(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	2149.8	Standard non polar	33892256
2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine,4TMS,isomer #1	C[Si](C)(C)NC(CF)(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	2126.9	Standard polar	33892256
2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CF)(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	2258.1	Semi standard non polar	33892256
2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CF)(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	2308.7	Standard non polar	33892256
2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CF)(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	2299.3	Standard polar	33892256
2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine,4TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CC(CF)(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	2263.3	Semi standard non polar	33892256
2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine,4TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CC(CF)(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	2235.0	Standard non polar	33892256
2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine,4TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CC(CF)(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	2298.9	Standard polar	33892256
2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CF)(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C	2275.4	Semi standard non polar	33892256
2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CF)(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C	2283.2	Standard non polar	33892256
2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CF)(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C	2259.8	Standard polar	33892256
2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CF)(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	2352.6	Semi standard non polar	33892256
2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CF)(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	2271.1	Standard non polar	33892256
2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CF)(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	2159.3	Standard polar	33892256
2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CF)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C	2992.3	Semi standard non polar	33892256
2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CF)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C	2874.3	Standard non polar	33892256
2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CF)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C	2579.7	Standard polar	33892256
2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CF)(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3147.7	Semi standard non polar	33892256
2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CF)(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3028.9	Standard non polar	33892256
2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CF)(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2672.8	Standard polar	33892256
2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CF)(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3209.8	Semi standard non polar	33892256
2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CF)(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	2941.3	Standard non polar	33892256
2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CF)(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	2667.6	Standard polar	33892256
2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CF)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3165.4	Semi standard non polar	33892256
2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CF)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3007.1	Standard non polar	33892256
2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CF)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2641.5	Standard polar	33892256
2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CF)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3409.4	Semi standard non polar	33892256
2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CF)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3136.2	Standard non polar	33892256
2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CF)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2666.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-2900000000-bf6a6d79cdb99675e2a4	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine 10V, Positive-QTOF	splash10-001i-0190000000-2c8a6969a01533c7ea70	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine 20V, Positive-QTOF	splash10-00ea-3930000000-740919e366cbf7b84211	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine 40V, Positive-QTOF	splash10-0a4i-5900000000-4a3c8645d9c7fbcf44ee	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine 10V, Negative-QTOF	splash10-004i-0390000000-07f35dbbc515da55f5f0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine 20V, Negative-QTOF	splash10-014i-9520000000-a7b697da5ec58799014b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine 40V, Negative-QTOF	splash10-004i-2190000000-d0397c6193aa9137545a	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8529210

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10353758

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for 2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine (HMDB0248213)

MOL for HMDB0248213 (2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine)

3D MOL for HMDB0248213 (2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine)

3D SDF for HMDB0248213 (2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine)

3D-SDF for HMDB0248213 (2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine)

PDB for HMDB0248213 (2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine)

3D PDB for HMDB0248213 (2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine)

SMILES for HMDB0248213 (2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine)

INCHI for HMDB0248213 (2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine)

Structure for HMDB0248213 (2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine)

3D Structure for HMDB0248213 (2-(Fluoromethyl)-3-(3,4-dihydroxyphenyl)alanine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra