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Showing metabocard for Fluoromethane (HMDB0252383)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 10:16:11 UTC
Update Date2021-09-26 23:04:55 UTC
HMDB IDHMDB0252383
Secondary Accession NumbersNone
Metabolite Identification
Common NameFluoromethane
Descriptionfluoromethane, also known as methyl fluoride or CH3F, belongs to the class of organic compounds known as halomethanes. These are organic compounds in which at least one of the four hydrogen atoms of methane (CH4) are replaced by halogen atoms. The critical point of fluoromethane is at 44.9 °C (318.1 K) and 6.280 MPa. Fluorocarbons are, however, potent greenhouse gasses, and the Kigali Amendment to the Montreal Protocol is an attempt to phase them out due to their contribution to global warming. fluoromethane is possibly neutral. Its molecular geometry is tetrahedral. Its specific heat capacity (Cp) is 38.171 J·mol−1·K−1 at 25 °C. The compound is the lowest mass member of the hydrofluorocarbon (HFC) family, compounds which contain only hydrogen, fluorine, and carbon. The name stems from the fact that it is methane (CH4) with a fluorine atom substituted for one of the hydrogen atoms. These compounds are related to the Chlorofluorocarbon (CFC)s, but since they do not contain chlorine, are not destructive to the ozone layer. It is made of carbon, hydrogen, and fluorine. It is a seldom used fluorocarbon. The C-F bond energy is 552 kJ/mol and its length is 0.139 nm (typically 0.14 nm). This compound has been identified in human blood as reported by (PMID: 31557052 ). Fluoromethane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fluoromethane 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 HMDB0252383 (Fluoromethane)


  Mrv0541 05041401422D          

  2  1  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
M  END
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3D MOL for HMDB0252383 (Fluoromethane)

HMDB0252383
     RDKit          3D
Fluoromethane
  5  4  0  0  0  0  0  0  0  0999 V2000
   -0.0625    0.0073    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3102    0.0751    0.1388 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275   -0.1618    0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4415    0.9385   -0.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2787   -0.8591   -0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
M  END
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3D SDF for HMDB0252383 (Fluoromethane)


  Mrv0541 05041401422D          

  2  1  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252383

> <DATABASE_NAME>
hmdb

> <SMILES>
CF

> <INCHI_IDENTIFIER>
InChI=1S/CH3F/c1-2/h1H3

> <INCHI_KEY>
NBVXSUQYWXRMNV-UHFFFAOYSA-N

> <FORMULA>
CH3F

> <MOLECULAR_WEIGHT>
34.0329

> <EXACT_MASS>
34.021878301

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
2.673866072003096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
fluoromethane

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
0.37251470533333325

> <ALOGPS_LOGS>
0.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
6.5692

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluoromethane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0252383 (Fluoromethane)

HMDB0252383
     RDKit          3D
Fluoromethane
  5  4  0  0  0  0  0  0  0  0999 V2000
   -0.0625    0.0073    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3102    0.0751    0.1388 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275   -0.1618    0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4415    0.9385   -0.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2787   -0.8591   -0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
M  END
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PDB for HMDB0252383 (Fluoromethane)

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1                                                            
MASTER        0    0    0    0    0    0    0    0    2    0    2    0
END
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3D PDB for HMDB0252383 (Fluoromethane)

COMPND    HMDB0252383
HETATM    1  C1  UNL     1      -0.063   0.007   0.003  1.00  0.00           C  
HETATM    2  F1  UNL     1       1.310   0.075   0.139  1.00  0.00           F  
HETATM    3  H1  UNL     1      -0.527  -0.162   0.983  1.00  0.00           H  
HETATM    4  H2  UNL     1      -0.442   0.938  -0.472  1.00  0.00           H  
HETATM    5  H3  UNL     1      -0.279  -0.859  -0.653  1.00  0.00           H  
CONECT    1    2    3    4    5
END
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SMILES for HMDB0252383 (Fluoromethane)

CF
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INCHI for HMDB0252383 (Fluoromethane)

InChI=1S/CH3F/c1-2/h1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
CH3FChEBI
FluormethanChEBI
Freon 41ChEBI
MeFChEBI
Methyl fluorideChEBI
MethylfluoridChEBI
MonofluormethanChEBI
Fluoromethane ion (1+)MeSH
Fluoromethane, 18F-labeledMeSH
Fluoromethane, 13C-labeledMeSH
Fluoromethane, 14C-labeledMeSH
Chemical FormulaCH3F
Average Molecular Weight34.0329
Monoisotopic Molecular Weight34.021878301
IUPAC Namefluoromethane
Traditional Namefluoromethane
CAS Registry NumberNot Available
SMILES
CF
InChI Identifier
InChI=1S/CH3F/c1-2/h1H3
InChI KeyNBVXSUQYWXRMNV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as halomethanes. These are organic compounds in which at least one of the four hydrogen atoms of methane (CH4) are replaced by halogen atoms.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassAlkyl halides
Sub ClassHalomethanes
Direct ParentHalomethanes
Alternative Parents
Substituents
  • Hydrofluorocarbon
  • Halomethane
  • Hydrocarbon derivative
  • Organofluoride
  • Alkyl fluoride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP0.41ALOGPS
logP0.37ChemAxon
logS0.33ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity6.57 m³·mol⁻¹ChemAxon
Polarizability2.67 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+113.70330932474
DeepCCS[M-H]-111.86130932474
DeepCCS[M-2H]-147.09330932474
DeepCCS[M+Na]+120.88630932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
FluoromethaneCF595.0Standard polar33892256
FluoromethaneCF143.3Standard non polar33892256
FluoromethaneCF143.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Fluoromethane GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-c54d56a74d80c048f2c82021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fluoromethane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluoromethane 10V, Positive-QTOFsplash10-000i-9000000000-2a3080e4f0f5371195972021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluoromethane 20V, Positive-QTOFsplash10-000i-9000000000-2a3080e4f0f5371195972021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluoromethane 40V, Positive-QTOFsplash10-000i-9000000000-2a3080e4f0f5371195972021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluoromethane 10V, Negative-QTOFsplash10-001i-9000000000-0bd9ff7bad2f94cf50992021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluoromethane 20V, Negative-QTOFsplash10-001i-9000000000-0bd9ff7bad2f94cf50992021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluoromethane 40V, Negative-QTOFsplash10-001i-9000000000-0bd9ff7bad2f94cf50992021-10-12Wishart 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 IDNot Available
KEGG Compound IDC11147
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkFluoromethane
METLIN IDNot Available
PubChem Compound11638
PDB IDNot Available
ChEBI ID28826
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 ]