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Showing metabocard for Methanesulfonyl fluoride (HMDB0254520)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 13:52:28 UTC
Update Date2022-11-23 22:29:16 UTC
HMDB IDHMDB0254520
Secondary Accession NumbersNone
Metabolite Identification
Common NameMethanesulfonyl fluoride
DescriptionMethanesulfonyl Fluoride belongs to the class of organic compounds known as sulfonyl fluorides. Sulfonyl fluorides are compounds containing a sulfonyl (R-S(=O)2-R') functional group singly bonded to a fluorine atom. Methanesulfonyl Fluoride is possibly neutral. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methanesulfonyl fluoride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methanesulfonyl 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 HMDB0254520 (Methanesulfonyl fluoride)


  Mrv1572004191601162D          

  5  4  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  2  0  0  0  0
M  END
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3D MOL for HMDB0254520 (Methanesulfonyl fluoride)

HMDB0254520
     RDKit          3D
METHANESULFONYL FLUORIDE
  8  7  0  0  0  0  0  0  0  0999 V2000
   -0.9465   -0.0750    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294   -0.0110   -0.0094 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.3691   -0.8261   -1.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4335   -0.5315    1.2542 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2612    1.6063   -0.1691 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3264    0.3204    0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983    0.6100   -0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221   -1.0931   -0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
M  END
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3D SDF for HMDB0254520 (Methanesulfonyl fluoride)


  Mrv1572004191601162D          

  5  4  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254520

> <DATABASE_NAME>
hmdb

> <SMILES>
CS(F)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/CH3FO2S/c1-5(2,3)4/h1H3

> <INCHI_KEY>
KNWQLFOXPQZGPX-UHFFFAOYSA-N

> <FORMULA>
CH3FO2S

> <MOLECULAR_WEIGHT>
98.09

> <EXACT_MASS>
97.983778674

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
6.952999648321615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methanesulfonyl fluoride

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
-0.48256650499999987

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
15.4682

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluoromethyl sulfone

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0254520 (Methanesulfonyl fluoride)

HMDB0254520
     RDKit          3D
METHANESULFONYL FLUORIDE
  8  7  0  0  0  0  0  0  0  0999 V2000
   -0.9465   -0.0750    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294   -0.0110   -0.0094 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.3691   -0.8261   -1.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4335   -0.5315    1.2542 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2612    1.6063   -0.1691 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3264    0.3204    0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983    0.6100   -0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221   -1.0931   -0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
M  END
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PDB for HMDB0254520 (Methanesulfonyl 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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    2  F   UNK     0      -0.000  -1.540   0.000  0.00  0.00           F+0
HETATM    3  O   UNK     0      -1.540   0.000   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM    5  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    5                                                            
CONECT    3    5                                                            
CONECT    4    5                                                            
CONECT    5    1    2    3    4                                             
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0254520 (Methanesulfonyl fluoride)

COMPND    HMDB0254520
HETATM    1  C1  UNL     1      -0.946  -0.075   0.022  1.00  0.00           C  
HETATM    2  S1  UNL     1       0.829  -0.011  -0.009  1.00  0.00           S  
HETATM    3  O1  UNL     1       1.369  -0.826  -1.140  1.00  0.00           O  
HETATM    4  O2  UNL     1       1.434  -0.532   1.254  1.00  0.00           O  
HETATM    5  F1  UNL     1       1.261   1.606  -0.169  1.00  0.00           F  
HETATM    6  H1  UNL     1      -1.326   0.320   0.973  1.00  0.00           H  
HETATM    7  H2  UNL     1      -1.298   0.610  -0.790  1.00  0.00           H  
HETATM    8  H3  UNL     1      -1.322  -1.093  -0.140  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    3    4    4
CONECT    2    5
END
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SMILES for HMDB0254520 (Methanesulfonyl fluoride)

CS(F)(=O)=O
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INCHI for HMDB0254520 (Methanesulfonyl fluoride)

InChI=1S/CH3FO2S/c1-5(2,3)4/h1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Methanesulphonyl fluorideGenerator
MethylsulfonylfluorideMeSH
Chemical FormulaCH3FO2S
Average Molecular Weight98.09
Monoisotopic Molecular Weight97.983778674
IUPAC Namemethanesulfonyl fluoride
Traditional Namefluoromethyl sulfone
CAS Registry NumberNot Available
SMILES
CS(F)(=O)=O
InChI Identifier
InChI=1S/CH3FO2S/c1-5(2,3)4/h1H3
InChI KeyKNWQLFOXPQZGPX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sulfonyl fluorides. Sulfonyl fluorides are compounds containing a sulfonyl (R-S(=O)2-R') functional group singly bonded to a fluorine atom.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassSulfonyl halides
Sub ClassSulfonyl fluorides
Direct ParentSulfonyl fluorides
Alternative Parents
Substituents
  • Sulfonyl
  • Sulfonyl fluoride
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
logP0.5ALOGPS
logP-0.48ChemAxon
logS-1.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity15.47 m³·mol⁻¹ChemAxon
Polarizability6.95 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]+126.38230932474
DeepCCS[M-H]-123.58530932474
DeepCCS[M-2H]-160.04430932474
DeepCCS[M+Na]+134.53830932474
AllCCS[M+H]+114.632859911
AllCCS[M+H-H2O]+110.332859911
AllCCS[M+NH4]+118.632859911
AllCCS[M+Na]+119.832859911
AllCCS[M-H]-133.232859911
AllCCS[M+Na-2H]-138.932859911
AllCCS[M+HCOO]-145.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
METHANESULFONYL FLUORIDECS(F)(=O)=O1416.8Standard polar33892256
METHANESULFONYL FLUORIDECS(F)(=O)=O662.3Standard non polar33892256
METHANESULFONYL FLUORIDECS(F)(=O)=O743.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methanesulfonyl fluoride GC-MS (Non-derivatized) - 70eV, Positivesplash10-004j-9000000000-a20f892fb09234b7bee82021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methanesulfonyl 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 - Methanesulfonyl fluoride 10V, Positive-QTOFsplash10-0002-9000000000-88fc0ce7ab2523dc1c202016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methanesulfonyl fluoride 20V, Positive-QTOFsplash10-0002-9000000000-860685e5d0d77fc162e02016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methanesulfonyl fluoride 40V, Positive-QTOFsplash10-0002-9000000000-66286b8ff1447edfab8b2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methanesulfonyl fluoride 10V, Negative-QTOFsplash10-0002-9000000000-9dd72fb4335313e17ce62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methanesulfonyl fluoride 20V, Negative-QTOFsplash10-0002-9000000000-177f047154eb0ef9a6f32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methanesulfonyl fluoride 40V, Negative-QTOFsplash10-004i-9000000000-d8707a9728ad174ef6232016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methanesulfonyl fluoride 10V, Positive-QTOFsplash10-0002-9000000000-7826eacc41a351bd80722021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methanesulfonyl fluoride 20V, Positive-QTOFsplash10-0002-9000000000-7826eacc41a351bd80722021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methanesulfonyl fluoride 40V, Positive-QTOFsplash10-03gj-9000000000-666a3fb42b6249cd52cf2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methanesulfonyl fluoride 10V, Negative-QTOFsplash10-002b-9000000000-3e68563dee7d1f733fa62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methanesulfonyl fluoride 20V, Negative-QTOFsplash10-002b-9000000000-9d87dc7789f329f93b162021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methanesulfonyl fluoride 40V, Negative-QTOFsplash10-0002-9000000000-8f468661377f1aa382672021-10-12Wishart 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 IDDB13058
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11207
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 ]