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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:16:14 UTC

Update Date

2021-09-26 23:04:55 UTC

HMDB ID

HMDB0252384

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Fluoromethylhistidine

Description

Fluoromethylhistidine 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 a significant number of articles have been published on Fluoromethylhistidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fluoromethylhistidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fluoromethylhistidine 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

  Mrv1652309112112162D          

 13 13  0  0  0  0            999 V2000
   -3.6037    0.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9363   -0.9698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433   -1.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558   -0.4269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356    0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211   -0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066   -1.3869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356   -1.3869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066    0.2631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    0.2631    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  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  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252384

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C(CC1=CN=CN1)NCF

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

> <INCHI_KEY>
PRGJINCWXXDFRZ-UHFFFAOYSA-N

> <FORMULA>
C7H10FN3O2

> <MOLECULAR_WEIGHT>
187.174

> <EXACT_MASS>
187.075704737

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.770726944650676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(fluoromethyl)amino]-3-(1H-imidazol-5-yl)propanoic acid

> <ALOGPS_LOGP>
-1.03

> <JCHEM_LOGP>
-1.5385579240049592

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.9407937291017

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9094213872172863

> <JCHEM_PKA_STRONGEST_BASIC>
6.751423754928927

> <JCHEM_POLAR_SURFACE_AREA>
78.01

> <JCHEM_REFRACTIVITY>
42.554500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(fluoromethyl)amino]-3-(3H-imidazol-4-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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      -6.727   0.348   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.320  -0.279   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -5.481  -1.810   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -6.987  -2.131   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -7.757  -0.797   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -3.986   0.491   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.653  -0.279   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.653  -1.819   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.319  -2.589   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -3.986  -2.589   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      -1.319   0.491   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       0.015  -0.279   0.000  0.00  0.00           C+0
HETATM   13  F   UNK     0       1.348   0.491   0.000  0.00  0.00           F+0
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   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₇H₁₀FN₃O₂

Average Molecular Weight

187.174

Monoisotopic Molecular Weight

187.075704737

IUPAC Name

2-[(fluoromethyl)amino]-3-(1H-imidazol-5-yl)propanoic acid

Traditional Name

2-[(fluoromethyl)amino]-3-(3H-imidazol-4-yl)propanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C(CC1=CN=CN1)NCF

InChI Identifier

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

InChI Key

PRGJINCWXXDFRZ-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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Histidine and derivatives

Alternative Parents

Substituents

Histidine or derivatives
Alpha-amino acid
Imidazolyl carboxylic acid derivative
Aralkylamine
Heteroaromatic compound
Imidazole
Azole
Amino acid
Azacycle
Organoheterocyclic compound
Secondary amine
Monocarboxylic acid or derivatives
Secondary aliphatic amine
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Carbonyl group
Amine
Alkyl halide
Alkyl fluoride
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	-1	ALOGPS
logP	-1.5	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	3.91	ChemAxon
pKa (Strongest Basic)	6.75	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	78.01 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	42.55 m³·mol⁻¹	ChemAxon
Polarizability	16.77 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]+	136.164	30932474
DeepCCS	[M-H]-	133.709	30932474
DeepCCS	[M-2H]-	169.379	30932474
DeepCCS	[M+Na]+	143.911	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fluoromethylhistidine	OC(=O)C(CC1=CN=CN1)NCF	2810.6	Standard polar	33892256
Fluoromethylhistidine	OC(=O)C(CC1=CN=CN1)NCF	1498.8	Standard non polar	33892256
Fluoromethylhistidine	OC(=O)C(CC1=CN=CN1)NCF	1880.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Fluoromethylhistidine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)NCF	1825.9	Semi standard non polar	33892256
Fluoromethylhistidine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)NCF	1721.2	Standard non polar	33892256
Fluoromethylhistidine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)NCF	2102.5	Standard polar	33892256
Fluoromethylhistidine,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N(CF)[Si](C)(C)C	1809.8	Semi standard non polar	33892256
Fluoromethylhistidine,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N(CF)[Si](C)(C)C	1834.2	Standard non polar	33892256
Fluoromethylhistidine,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N(CF)[Si](C)(C)C	2086.8	Standard polar	33892256
Fluoromethylhistidine,2TMS,isomer #3	C[Si](C)(C)N(CF)C(CC1=CN=CN1[Si](C)(C)C)C(=O)O	1936.8	Semi standard non polar	33892256
Fluoromethylhistidine,2TMS,isomer #3	C[Si](C)(C)N(CF)C(CC1=CN=CN1[Si](C)(C)C)C(=O)O	1836.9	Standard non polar	33892256
Fluoromethylhistidine,2TMS,isomer #3	C[Si](C)(C)N(CF)C(CC1=CN=CN1[Si](C)(C)C)C(=O)O	2286.2	Standard polar	33892256
Fluoromethylhistidine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(CF)[Si](C)(C)C	1943.0	Semi standard non polar	33892256
Fluoromethylhistidine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(CF)[Si](C)(C)C	1895.0	Standard non polar	33892256
Fluoromethylhistidine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(CF)[Si](C)(C)C	2050.8	Standard polar	33892256
Fluoromethylhistidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NCF	2287.4	Semi standard non polar	33892256
Fluoromethylhistidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NCF	2162.5	Standard non polar	33892256
Fluoromethylhistidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NCF	2291.2	Standard polar	33892256
Fluoromethylhistidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N(CF)[Si](C)(C)C(C)(C)C	2284.3	Semi standard non polar	33892256
Fluoromethylhistidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N(CF)[Si](C)(C)C(C)(C)C	2285.4	Standard non polar	33892256
Fluoromethylhistidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N(CF)[Si](C)(C)C(C)(C)C	2337.9	Standard polar	33892256
Fluoromethylhistidine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CF)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O	2422.7	Semi standard non polar	33892256
Fluoromethylhistidine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CF)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O	2262.7	Standard non polar	33892256
Fluoromethylhistidine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CF)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O	2442.9	Standard polar	33892256
Fluoromethylhistidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(CF)[Si](C)(C)C(C)(C)C	2633.4	Semi standard non polar	33892256
Fluoromethylhistidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(CF)[Si](C)(C)C(C)(C)C	2523.7	Standard non polar	33892256
Fluoromethylhistidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(CF)[Si](C)(C)C(C)(C)C	2361.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Fluoromethylhistidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-001l-9600000000-4083f749257945df5532	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluoromethylhistidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluoromethylhistidine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluoromethylhistidine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluoromethylhistidine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluoromethylhistidine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluoromethylhistidine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluoromethylhistidine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	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 - Fluoromethylhistidine 10V, Positive-QTOF	splash10-000i-0900000000-bdbfb1394918838e8a77	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluoromethylhistidine 20V, Positive-QTOF	splash10-0079-2900000000-12396afcdf8272814b58	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluoromethylhistidine 40V, Positive-QTOF	splash10-014i-9100000000-e64bbe8640be52299bab	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluoromethylhistidine 10V, Negative-QTOF	splash10-000i-2900000000-f4ee31945e5e9649212d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluoromethylhistidine 20V, Negative-QTOF	splash10-014i-9100000000-68ebfeea3d128b12f0f7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluoromethylhistidine 40V, Negative-QTOF	splash10-014i-9000000000-0055990bb73c183e3280	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	¹H NMR Spectrum (1D, 200 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, 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	¹H NMR Spectrum (1D, 400 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	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	¹³C NMR Spectrum (1D, 600 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	¹H NMR Spectrum (1D, 700 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, 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	¹H NMR Spectrum (1D, 900 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

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

14804541

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20185295

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 Fluoromethylhistidine (HMDB0252384)

MOL for HMDB0252384 (Fluoromethylhistidine)

3D MOL for HMDB0252384 (Fluoromethylhistidine)

3D SDF for HMDB0252384 (Fluoromethylhistidine)

3D-SDF for HMDB0252384 (Fluoromethylhistidine)

PDB for HMDB0252384 (Fluoromethylhistidine)

3D PDB for HMDB0252384 (Fluoromethylhistidine)

SMILES for HMDB0252384 (Fluoromethylhistidine)

INCHI for HMDB0252384 (Fluoromethylhistidine)

Structure for HMDB0252384 (Fluoromethylhistidine)

3D Structure for HMDB0252384 (Fluoromethylhistidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra