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Showing metabocard for alpha-Monofluoromethyl histidine (HMDB0248214)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:25:26 UTC
Update Date2021-09-26 22:58:23 UTC
HMDB IDHMDB0248214
Secondary Accession NumbersNone
Metabolite Identification
Common Namealpha-Monofluoromethyl histidine
Descriptionalpha-Monofluoromethyl histidine belongs to the class of organic compounds known as histidine and derivatives. Histidine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine 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 alpha-Monofluoromethyl histidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Alpha-monofluoromethyl histidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically alpha-Monofluoromethyl histidine 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 HMDB0248214 (alpha-Monofluoromethyl histidine)


  Mrv1652309112103252D          

 13 13  0  0  0  0            999 V2000
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    3.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0447    3.0663    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    3.5893    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6947    1.6373    0.0000 N   0  3  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  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  2  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
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  CHG  2  12  -1  13   1
M  END
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3D MOL for HMDB0248214 (alpha-Monofluoromethyl histidine)

HMDB0248215
     RDKit          3D
alpha-Fluoromethylhistidine
 23 23  0  0  0  0  0  0  0  0999 V2000
   -1.2637   -0.9918    0.7747 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.0922    0.2167    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2237    1.1602    0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1352    2.3546   -0.2410 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925    0.9355    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.1146   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0311    0.0820   -1.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0631   -0.7686   -1.1544 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1137   -1.2750    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0859   -0.7288    0.7635 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1937   -0.0200   -1.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4055   -1.1639   -1.9192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0415    1.0925   -2.2598 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.7614   -0.8238    1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8932   -1.6701    0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3521   -1.4179    0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2126    0.6741    0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1176    1.3862    1.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041    1.2749    1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2082    1.8438   -0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220    0.6520   -2.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8290   -1.9975    0.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8536   -0.9297    1.7736 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
  2 11  1  0
 11 12  2  0
 11 13  1  0
 10  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  5 19  1  0
  5 20  1  0
  7 21  1  0
  9 22  1  0
 10 23  1  0
M  CHG  2   1   1  13  -1
M  END
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3D SDF for HMDB0248214 (alpha-Monofluoromethyl histidine)


  Mrv1652309112103252D          

 13 13  0  0  0  0            999 V2000
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    3.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0447    3.0663    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    3.5893    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6947    1.6373    0.0000 N   0  3  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  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  2  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
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  CHG  2  12  -1  13   1
M  END
> <DATABASE_ID>
HMDB0248214

> <DATABASE_NAME>
hmdb

> <SMILES>
[NH3+]C(CF)(CC1=CN=CN1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H10FN3O2/c8-3-7(9,6(12)13)1-5-2-10-4-11-5/h2,4H,1,3,9H2,(H,10,11)(H,12,13)

> <INCHI_KEY>
AJFGLTPLWPTALJ-UHFFFAOYSA-N

> <FORMULA>
C7H10FN3O2

> <MOLECULAR_WEIGHT>
187.174

> <EXACT_MASS>
187.075704737

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.49523710600427

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-azaniumyl-3-fluoro-2-[(1H-imidazol-5-yl)methyl]propanoate

> <ALOGPS_LOGP>
-1.11

> <JCHEM_LOGP>
-3.2926590211043347

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.93235600687079

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.901586748561173

> <JCHEM_PKA_STRONGEST_BASIC>
8.50094825607843

> <JCHEM_POLAR_SURFACE_AREA>
96.45

> <JCHEM_REFRACTIVITY>
64.7538

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ammonio-3-fluoro-2-(3H-imidazol-4-ylmethyl)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0248214 (alpha-Monofluoromethyl histidine)

HMDB0248215
     RDKit          3D
alpha-Fluoromethylhistidine
 23 23  0  0  0  0  0  0  0  0999 V2000
   -1.2637   -0.9918    0.7747 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.0922    0.2167    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2237    1.1602    0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1352    2.3546   -0.2410 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925    0.9355    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.1146   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0311    0.0820   -1.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0631   -0.7686   -1.1544 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1137   -1.2750    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0859   -0.7288    0.7635 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1937   -0.0200   -1.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4055   -1.1639   -1.9192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0415    1.0925   -2.2598 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.7614   -0.8238    1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8932   -1.6701    0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3521   -1.4179    0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2126    0.6741    0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1176    1.3862    1.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041    1.2749    1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2082    1.8438   -0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220    0.6520   -2.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8290   -1.9975    0.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8536   -0.9297    1.7736 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
  2 11  1  0
 11 12  2  0
 11 13  1  0
 10  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  5 19  1  0
  5 20  1  0
  7 21  1  0
  9 22  1  0
 10 23  1  0
M  CHG  2   1   1  13  -1
M  END
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PDB for HMDB0248214 (alpha-Monofluoromethyl histidine)

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      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.306   1.175   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.290  -0.290   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.623   5.724   0.000  0.00  0.00           C+0
HETATM    9  F   UNK     0       0.083   5.724   0.000  0.00  0.00           F+0
HETATM   10  C   UNK     0       3.727   5.160   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.061   4.390   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.727   6.700   0.000  0.00  0.00           O-1
HETATM   13  N   UNK     0       3.163   3.056   0.000  0.00  0.00           N+1
CONECT    1    2    5                                                       
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    1                                                       
CONECT    6    2    7                                                       
CONECT    7    6    8   10   13                                             
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    7                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0248214 (alpha-Monofluoromethyl histidine)

COMPND    HMDB0248214
HETATM    1  N1  UNL     1      -0.615  -0.068   1.683  1.00  0.00           N1+
HETATM    2  C1  UNL     1      -1.114  -0.071   0.340  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.342   1.305  -0.250  1.00  0.00           C  
HETATM    4  F1  UNL     1      -2.247   2.048   0.464  1.00  0.00           F  
HETATM    5  C3  UNL     1      -0.221  -0.857  -0.579  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.169  -0.391  -0.674  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.115  -0.959  -1.524  1.00  0.00           C  
HETATM    8  N2  UNL     1       3.259  -0.301  -1.339  1.00  0.00           N  
HETATM    9  C6  UNL     1       3.100   0.657  -0.417  1.00  0.00           C  
HETATM   10  N3  UNL     1       1.815   0.584  -0.025  1.00  0.00           N  
HETATM   11  C7  UNL     1      -2.478  -0.669   0.380  1.00  0.00           C  
HETATM   12  O1  UNL     1      -3.112  -0.776  -0.681  1.00  0.00           O  
HETATM   13  O2  UNL     1      -3.009  -1.089   1.563  1.00  0.00           O1-
HETATM   14  H1  UNL     1      -1.245  -0.635   2.332  1.00  0.00           H  
HETATM   15  H2  UNL     1      -0.505   0.904   2.016  1.00  0.00           H  
HETATM   16  H3  UNL     1       0.316  -0.548   1.792  1.00  0.00           H  
HETATM   17  H4  UNL     1      -1.793   1.096  -1.271  1.00  0.00           H  
HETATM   18  H5  UNL     1      -0.460   1.891  -0.450  1.00  0.00           H  
HETATM   19  H6  UNL     1      -0.194  -1.903  -0.165  1.00  0.00           H  
HETATM   20  H7  UNL     1      -0.693  -0.983  -1.590  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.927  -1.800  -2.215  1.00  0.00           H  
HETATM   22  H9  UNL     1       3.874   1.330  -0.087  1.00  0.00           H  
HETATM   23  H10 UNL     1       1.453   1.233   0.698  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    5   11
CONECT    3    4   17   18
CONECT    5    6   19   20
CONECT    6    7    7   10
CONECT    7    8   21
CONECT    8    9    9
CONECT    9   10   22
CONECT   10   23
CONECT   11   12   12   13
END
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SMILES for HMDB0248214 (alpha-Monofluoromethyl histidine)

[NH3+]C(CF)(CC1=CN=CN1)C([O-])=O
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INCHI for HMDB0248214 (alpha-Monofluoromethyl histidine)

InChI=1S/C7H10FN3O2/c8-3-7(9,6(12)13)1-5-2-10-4-11-5/h2,4H,1,3,9H2,(H,10,11)(H,12,13)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
a-Monofluoromethyl histidineGenerator
Α-monofluoromethyl histidineGenerator
alpha-FluoromethylhistidineHMDB
alpha-Fluoromethylhistidine, (DL)-isomerHMDB
alpha-MonofluoromethylhistidineMeSH
Chemical FormulaC7H10FN3O2
Average Molecular Weight187.174
Monoisotopic Molecular Weight187.075704737
IUPAC Name2-azaniumyl-3-fluoro-2-[(1H-imidazol-5-yl)methyl]propanoate
Traditional Name2-ammonio-3-fluoro-2-(3H-imidazol-4-ylmethyl)propanoate
CAS Registry NumberNot Available
SMILES
[NH3+]C(CF)(CC1=CN=CN1)C([O-])=O
InChI Identifier
InChI=1S/C7H10FN3O2/c8-3-7(9,6(12)13)1-5-2-10-4-11-5/h2,4H,1,3,9H2,(H,10,11)(H,12,13)
InChI KeyAJFGLTPLWPTALJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as histidine and derivatives. Histidine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine 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 ParentHistidine and derivatives
Alternative Parents
Substituents
  • Histidine or derivatives
  • Alpha-amino acid
  • Imidazolyl carboxylic acid derivative
  • Aralkylamine
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Amino acid
  • Carboxylic acid
  • Azacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Alkyl fluoride
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Primary amine
  • Primary aliphatic amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Amine
  • Organic nitrogen compound
  • Alkyl halide
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
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-1.1ALOGPS
logP-3.3ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)1.9ChemAxon
pKa (Strongest Basic)8.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area96.45 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity64.75 m³·mol⁻¹ChemAxon
Polarizability16.5 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]+129.87130932474
DeepCCS[M-H]-126.23630932474
DeepCCS[M-2H]-163.43330932474
DeepCCS[M+Na]+138.97230932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20228.6781 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20227.86 minutes32390414

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
alpha-Monofluoromethyl histidine,1TMS,isomer #1C[Si](C)(C)N1C=NC=C1CC([NH3+])(CF)C(=O)[O-]1688.1Semi standard non polar33892256
alpha-Monofluoromethyl histidine,1TMS,isomer #1C[Si](C)(C)N1C=NC=C1CC([NH3+])(CF)C(=O)[O-]1666.5Standard non polar33892256
alpha-Monofluoromethyl histidine,1TMS,isomer #1C[Si](C)(C)N1C=NC=C1CC([NH3+])(CF)C(=O)[O-]2071.6Standard polar33892256
alpha-Monofluoromethyl histidine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C=NC=C1CC([NH3+])(CF)C(=O)[O-]1941.4Semi standard non polar33892256
alpha-Monofluoromethyl histidine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C=NC=C1CC([NH3+])(CF)C(=O)[O-]1895.5Standard non polar33892256
alpha-Monofluoromethyl histidine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C=NC=C1CC([NH3+])(CF)C(=O)[O-]2144.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - alpha-Monofluoromethyl histidine GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9400000000-f6ef517e69dc17e3d8492021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - alpha-Monofluoromethyl histidine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - alpha-Monofluoromethyl histidine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 ID96833
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound107653
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 ]