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Showing metabocard for Vinylidene fluoride (HMDB0259828)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 22:45:46 UTC
Update Date2021-09-26 23:17:38 UTC
HMDB IDHMDB0259828
Secondary Accession NumbersNone
Metabolite Identification
Common NameVinylidene fluoride
Description1,1-difluoroethene belongs to the class of organic compounds known as ketene acetals. These are organic compounds comprising the ketene acetal functional group, with the general structure XC(Y)=C(R3)R4 (R1,R2=H, alkyl, aryl; X,Y=any hetero atom). Based on a literature review a significant number of articles have been published on 1,1-difluoroethene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Vinylidene fluoride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Vinylidene 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 HMDB0259828 (Vinylidene fluoride)


  Mrv1572004191601082D          

  4  3  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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 F   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  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
M  END
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3D MOL for HMDB0259828 (Vinylidene fluoride)

HMDB0259828
     RDKit          3D
Vinylidene fluoride
  6  5  0  0  0  0  0  0  0  0999 V2000
    0.6869   -0.0506    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099    0.0597   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4018   -1.0179    0.0246 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1849    1.2432   -0.3374 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1306   -1.0385    0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3790    0.8040    0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  1  5  1  0
  1  6  1  0
M  END
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3D SDF for HMDB0259828 (Vinylidene fluoride)


  Mrv1572004191601082D          

  4  3  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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 F   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  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259828

> <DATABASE_NAME>
hmdb

> <SMILES>
FC(F)=C

> <INCHI_IDENTIFIER>
InChI=1S/C2H2F2/c1-2(3)4/h1H2

> <INCHI_KEY>
BQCIDUSAKPWEOX-UHFFFAOYSA-N

> <FORMULA>
C2H2F2

> <MOLECULAR_WEIGHT>
64.035

> <EXACT_MASS>
64.01245639

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
3.7748625559071423

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1-difluoroethene

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
1.2859588076666666

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
21.105400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1-difluoroethene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0259828 (Vinylidene fluoride)

HMDB0259828
     RDKit          3D
Vinylidene fluoride
  6  5  0  0  0  0  0  0  0  0999 V2000
    0.6869   -0.0506    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099    0.0597   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4018   -1.0179    0.0246 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1849    1.2432   -0.3374 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1306   -1.0385    0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3790    0.8040    0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  1  5  1  0
  1  6  1  0
M  END
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PDB for HMDB0259828 (Vinylidene fluoride)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  F   UNK     0       2.310  -1.334   0.000  0.00  0.00           F+0
HETATM    4  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0259828 (Vinylidene fluoride)

COMPND    HMDB0259828
HETATM    1  C1  UNL     1       0.687  -0.051   0.081  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.610   0.060  -0.075  1.00  0.00           C  
HETATM    3  F1  UNL     1      -1.402  -1.018   0.025  1.00  0.00           F  
HETATM    4  F2  UNL     1      -1.185   1.243  -0.337  1.00  0.00           F  
HETATM    5  H1  UNL     1       1.131  -1.039   0.297  1.00  0.00           H  
HETATM    6  H2  UNL     1       1.379   0.804   0.009  1.00  0.00           H  
CONECT    1    2    2    5    6
CONECT    2    3    4
END
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SMILES for HMDB0259828 (Vinylidene fluoride)

FC(F)=C
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INCHI for HMDB0259828 (Vinylidene fluoride)

InChI=1S/C2H2F2/c1-2(3)4/h1H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Vinylidene fluorideMeSH
1,1-DifluoroethyleneMeSH
1,1-DifluoroetheneKEGG
Chemical FormulaC2H2F2
Average Molecular Weight64.035
Monoisotopic Molecular Weight64.01245639
IUPAC Name1,1-difluoroethene
Traditional Name1,1-difluoroethene
CAS Registry NumberNot Available
SMILES
FC(F)=C
InChI Identifier
InChI=1S/C2H2F2/c1-2(3)4/h1H2
InChI KeyBQCIDUSAKPWEOX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ketene acetals. These are organic compounds comprising the ketene acetal functional group, with the general structure XC(Y)=C(R3)R4 (R1,R2=H, alkyl, aryl; X,Y=any hetero atom).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassKetene acetals
Direct ParentKetene acetals
Alternative Parents
Substituents
  • Ketene acetal or derivatives
  • Fluoroalkene
  • Haloalkene
  • Vinyl halide
  • Vinyl fluoride
  • Hydrofluorocarbon
  • Hydrocarbon derivative
  • Organofluoride
  • Organohalogen compound
  • 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
logP1.56ALOGPS
logP1.29ChemAxon
logS-1.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity21.11 m³·mol⁻¹ChemAxon
Polarizability3.77 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
AllCCS[M+H]+103.57432859911
AllCCS[M+H-H2O]+99.10532859911
AllCCS[M+Na]+108.96132859911
AllCCS[M+NH4]+107.75332859911
AllCCS[M-H]-136.38632859911
AllCCS[M+Na-2H]-143.25632859911
AllCCS[M+HCOO]-150.7732859911
DeepCCS[M+H]+119.83730932474
DeepCCS[M-H]-117.90930932474
DeepCCS[M-2H]-153.62830932474
DeepCCS[M+Na]+128.03530932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Vinylidene fluorideFC(F)=C382.9Standard polar33892256
Vinylidene fluorideFC(F)=C192.4Standard non polar33892256
Vinylidene fluorideFC(F)=C235.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Vinylidene fluoride GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-9000000000-f5085608b078984637a62021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Vinylidene 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 - Vinylidene fluoride 10V, Positive-QTOFsplash10-014i-9000000000-2f98fd5de6fe492f3d732016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinylidene fluoride 20V, Positive-QTOFsplash10-014i-9000000000-d833a210b4f0f3baa6af2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinylidene fluoride 40V, Positive-QTOFsplash10-00kb-9000000000-c7bdff803eab82438feb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinylidene fluoride 10V, Negative-QTOFsplash10-03di-9000000000-7efdb02c1402148358f52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinylidene fluoride 20V, Negative-QTOFsplash10-03di-9000000000-52da303d54dc509603fa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinylidene fluoride 40V, Negative-QTOFsplash10-03dl-9000000000-86b77ce6cf7a6a8832872016-08-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C 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 NMR1H NMR Spectrum (1D, 200 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, 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 NMR13C NMR Spectrum (1D, 400 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, 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 NMR13C NMR Spectrum (1D, 700 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, 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 IDNot Available
KNApSAcK IDC00041916
Chemspider ID13836545
KEGG Compound IDC19547
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1143761
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 ]