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Showing metabocard for Vinyl Fluoride (HMDB0259825)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 22:45:32 UTC
Update Date2022-11-23 22:29:21 UTC
HMDB IDHMDB0259825
Secondary Accession NumbersNone
Metabolite Identification
Common NameVinyl Fluoride
DescriptionCarrageenan, sodium salt of, also known as 1-fluoroethylene or vinyl fluoride, belongs to the class of organic compounds known as vinyl fluorides. These are vinyl halides in which a fluorine atom is bonded to an sp2-hybridised carbon atom. Based on a literature review very few articles have been published on Carrageenan, sodium salt of. This compound has been identified in human blood as reported by (PMID: 31557052 ). Vinyl fluoride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Vinyl Fluoride 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 HMDB0259825 (Vinyl Fluoride)


  Mrv1533007151515362D          

  3  2  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
M  END
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3D MOL for HMDB0259825 (Vinyl Fluoride)

HMDB0259825
     RDKit          3D
VINYL FLUORIDE
  6  5  0  0  0  0  0  0  0  0999 V2000
   -0.6299   -0.1093   -0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5566    0.1892    0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748   -0.7925    0.4983 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8791   -1.1364   -0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3681    0.6439   -0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8457    1.2051    0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
M  END
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3D SDF for HMDB0259825 (Vinyl Fluoride)


  Mrv1533007151515362D          

  3  2  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259825

> <DATABASE_NAME>
hmdb

> <SMILES>
FC=C

> <INCHI_IDENTIFIER>
InChI=1S/C2H3F/c1-2-3/h2H,1H2

> <INCHI_KEY>
XUCNUKMRBVNAPB-UHFFFAOYSA-N

> <FORMULA>
C2H3F

> <MOLECULAR_WEIGHT>
46.044

> <EXACT_MASS>
46.02187826

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
3.6783521834586868

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
fluoroethene

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
0.9626637036666666

> <ALOGPS_LOGS>
-0.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
10.189

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.44e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluoroethylene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0259825 (Vinyl Fluoride)

HMDB0259825
     RDKit          3D
VINYL FLUORIDE
  6  5  0  0  0  0  0  0  0  0999 V2000
   -0.6299   -0.1093   -0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5566    0.1892    0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748   -0.7925    0.4983 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8791   -1.1364   -0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3681    0.6439   -0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8457    1.2051    0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
M  END
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PDB for HMDB0259825 (Vinyl Fluoride)

HEADER    PROTEIN                                 15-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUL-15         0                                  
HETATM    1  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM    3  F   UNK     0       4.977  -1.334   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2                                                            
MASTER        0    0    0    0    0    0    0    0    3    0    4    0
END
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3D PDB for HMDB0259825 (Vinyl Fluoride)

COMPND    HMDB0259825
HETATM    1  C1  UNL     1      -0.630  -0.109  -0.270  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.557   0.189   0.250  1.00  0.00           C  
HETATM    3  F1  UNL     1       1.475  -0.792   0.498  1.00  0.00           F  
HETATM    4  H1  UNL     1      -0.879  -1.136  -0.502  1.00  0.00           H  
HETATM    5  H2  UNL     1      -1.368   0.644  -0.474  1.00  0.00           H  
HETATM    6  H3  UNL     1       0.846   1.205   0.497  1.00  0.00           H  
CONECT    1    2    2    4    5
CONECT    2    3    6
END
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SMILES for HMDB0259825 (Vinyl Fluoride)

FC=C
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INCHI for HMDB0259825 (Vinyl Fluoride)

InChI=1S/C2H3F/c1-2-3/h2H,1H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-FluoroethyleneChEBI
FluoroethyleneChEBI
MonofluoroetheneChEBI
MonofluoroethyleneChEBI
Vinyl fluorideChEBI
Chemical FormulaC2H3F
Average Molecular Weight46.044
Monoisotopic Molecular Weight46.02187826
IUPAC Namefluoroethene
Traditional Namefluoroethylene
CAS Registry NumberNot Available
SMILES
FC=C
InChI Identifier
InChI=1S/C2H3F/c1-2-3/h2H,1H2
InChI KeyXUCNUKMRBVNAPB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as vinyl fluorides. These are vinyl halides in which a fluorine atom is bonded to an sp2-hybridised carbon atom.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassVinyl halides
Sub ClassVinyl fluorides
Direct ParentVinyl fluorides
Alternative Parents
Substituents
  • Fluoroalkene
  • Haloalkene
  • Vinyl fluoride
  • Hydrofluorocarbon
  • Hydrocarbon derivative
  • Organofluoride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP1.02ALOGPS
logP0.96ChemAxon
logS-0.02ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity10.19 m³·mol⁻¹ChemAxon
Polarizability3.68 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]+116.14430932474
DeepCCS[M-H]-114.24930932474
DeepCCS[M-2H]-149.5630932474
DeepCCS[M+Na]+123.9430932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.2.48 minutes32390414
Predicted by Siyang on May 30, 20229.9012 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.77 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1293.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid540.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid221.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid409.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid257.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid408.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid602.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)500.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid931.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid324.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1021.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid353.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid407.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate696.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA446.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water226.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
VINYL FLUORIDEFC=C345.4Standard polar33892256
VINYL FLUORIDEFC=C208.5Standard non polar33892256
VINYL FLUORIDEFC=C217.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Vinyl Fluoride GC-MS (Non-derivatized) - 70eV, Positivesplash10-002b-9000000000-470d591144577a8438c62021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Vinyl Fluoride 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 - Vinyl Fluoride 10V, Positive-QTOFsplash10-0002-9000000000-402e4594d5adc2ca3a0d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinyl Fluoride 20V, Positive-QTOFsplash10-0002-9000000000-9955e0b6fe9edee3d80e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinyl Fluoride 40V, Positive-QTOFsplash10-002b-9000000000-358e5101d5298c5c5fa82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinyl Fluoride 10V, Negative-QTOFsplash10-0002-9000000000-10d528723dc8e07b98c32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinyl Fluoride 20V, Negative-QTOFsplash10-0002-9000000000-e83103ab55771e4bf2372016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinyl Fluoride 40V, Negative-QTOFsplash10-0002-9000000000-3729ab8e5b4f02ee0e1b2016-08-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart 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 IDFDB009107
KNApSAcK IDNot Available
Chemspider ID6099
KEGG Compound IDC19185
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID51314
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1341481
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 ]