Hmdb loader

Showing metabocard for Methylphosphonfluoridate (HMDB0254658)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 14:02:36 UTC
Update Date2021-09-26 23:08:47 UTC
HMDB IDHMDB0254658
Secondary Accession NumbersNone
Metabolite Identification
Common NameMethylphosphonfluoridate
DescriptionMethylphosphonfluoridate belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid. Based on a literature review very few articles have been published on Methylphosphonfluoridate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methylphosphonfluoridate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methylphosphonfluoridate 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0254658 (Methylphosphonfluoridate)


  Mrv1652309112116022D          

  5  4  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
Download

3D MOL for HMDB0254658 (Methylphosphonfluoridate)

HMDB0254658
     RDKit          3D
Methylphosphonfluoridate
  9  8  0  0  0  0  0  0  0  0999 V2000
   -1.0582   -0.2246    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5755    0.5168    0.0039 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.6959    1.3696   -1.2340 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8174   -0.6082    0.0938 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164    1.5220    1.3573 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5434   -0.2530   -0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7478    0.4080    0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0746   -1.2623    0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6188   -1.4683   -0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  4  9  1  0
M  END
Download

3D SDF for HMDB0254658 (Methylphosphonfluoridate)


  Mrv1652309112116022D          

  5  4  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254658

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/CH4FO2P/c1-5(2,3)4/h1H3,(H,3,4)

> <INCHI_KEY>
XQGIZQWEZVJRDD-UHFFFAOYSA-N

> <FORMULA>
CH4FO2P

> <MOLECULAR_WEIGHT>
98.013

> <EXACT_MASS>
97.99329453

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
6.281301885546261

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
fluoro(methyl)phosphinic acid

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-0.5405000313333332

> <ALOGPS_LOGS>
-1.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.08762939411076776

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
16.1147

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluoro(methyl)phosphinic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0254658 (Methylphosphonfluoridate)

HMDB0254658
     RDKit          3D
Methylphosphonfluoridate
  9  8  0  0  0  0  0  0  0  0999 V2000
   -1.0582   -0.2246    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5755    0.5168    0.0039 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.6959    1.3696   -1.2340 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8174   -0.6082    0.0938 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164    1.5220    1.3573 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5434   -0.2530   -0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7478    0.4080    0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0746   -1.2623    0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6188   -1.4683   -0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  4  9  1  0
M  END
Download

PDB for HMDB0254658 (Methylphosphonfluoridate)

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       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    2  P   UNK     0       1.540   0.000   0.000  0.00  0.00           P+0
HETATM    3  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.080  -0.000   0.000  0.00  0.00           O+0
HETATM    5  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
Download

3D PDB for HMDB0254658 (Methylphosphonfluoridate)

COMPND    HMDB0254658
HETATM    1  C1  UNL     1      -1.058  -0.225   0.026  1.00  0.00           C  
HETATM    2  P1  UNL     1       0.575   0.517   0.004  1.00  0.00           P  
HETATM    3  O1  UNL     1       0.696   1.370  -1.234  1.00  0.00           O  
HETATM    4  O2  UNL     1       1.817  -0.608   0.094  1.00  0.00           O  
HETATM    5  F1  UNL     1       0.716   1.522   1.357  1.00  0.00           F  
HETATM    6  H1  UNL     1      -1.543  -0.253  -0.981  1.00  0.00           H  
HETATM    7  H2  UNL     1      -1.748   0.408   0.655  1.00  0.00           H  
HETATM    8  H3  UNL     1      -1.075  -1.262   0.404  1.00  0.00           H  
HETATM    9  H4  UNL     1       1.619  -1.468  -0.325  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    3    4    5
CONECT    4    9
END
Download

SMILES for HMDB0254658 (Methylphosphonfluoridate)

CP(O)(F)=O
Download

INCHI for HMDB0254658 (Methylphosphonfluoridate)

InChI=1S/CH4FO2P/c1-5(2,3)4/h1H3,(H,3,4)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Methylphosphonfluoridic acidGenerator
Chemical FormulaCH4FO2P
Average Molecular Weight98.013
Monoisotopic Molecular Weight97.99329453
IUPAC Namefluoro(methyl)phosphinic acid
Traditional Namefluoro(methyl)phosphinic acid
CAS Registry NumberNot Available
SMILES
CP(O)(F)=O
InChI Identifier
InChI=1S/CH4FO2P/c1-5(2,3)4/h1H3,(H,3,4)
InChI KeyXQGIZQWEZVJRDD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphonic acids and derivatives
Sub ClassOrganic phosphonic acids
Direct ParentOrganic phosphonic acids
Alternative Parents
Substituents
  • Alkylphosphonofluoridic acid or ester derivatives
  • Organophosphonic acid
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organophosphorus 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
logP-0.77ALOGPS
logP-0.54ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)0.088ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity16.11 m³·mol⁻¹ChemAxon
Polarizability6.28 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]+117.91330932474
DeepCCS[M-H]-116.01830932474
DeepCCS[M-2H]-151.32230932474
DeepCCS[M+Na]+125.7130932474
AllCCS[M+H]+126.232859911
AllCCS[M+H-H2O]+121.932859911
AllCCS[M+NH4]+130.232859911
AllCCS[M+Na]+131.332859911
AllCCS[M-H]-133.832859911
AllCCS[M+Na-2H]-139.532859911
AllCCS[M+HCOO]-145.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
MethylphosphonfluoridateCP(O)(F)=O1597.3Standard polar33892256
MethylphosphonfluoridateCP(O)(F)=O667.0Standard non polar33892256
MethylphosphonfluoridateCP(O)(F)=O727.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Methylphosphonfluoridate,1TMS,isomer #1C[Si](C)(C)OP(C)(=O)F858.3Semi standard non polar33892256
Methylphosphonfluoridate,1TMS,isomer #1C[Si](C)(C)OP(C)(=O)F813.8Standard non polar33892256
Methylphosphonfluoridate,1TMS,isomer #1C[Si](C)(C)OP(C)(=O)F849.2Standard polar33892256
Methylphosphonfluoridate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(C)(=O)F1064.9Semi standard non polar33892256
Methylphosphonfluoridate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(C)(=O)F1086.5Standard non polar33892256
Methylphosphonfluoridate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(C)(=O)F1012.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methylphosphonfluoridate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0032-9000000000-8735c1054bbec44a47f62021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methylphosphonfluoridate 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 - Methylphosphonfluoridate 10V, Positive-QTOFsplash10-0002-9000000000-83d16aae9487c3a362302021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylphosphonfluoridate 20V, Positive-QTOFsplash10-0002-9000000000-83d16aae9487c3a362302021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylphosphonfluoridate 40V, Positive-QTOFsplash10-01u0-9000000000-6367cfa90d00fee9664a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylphosphonfluoridate 10V, Negative-QTOFsplash10-002b-9000000000-9caf2bf169fc11108c432021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylphosphonfluoridate 20V, Negative-QTOFsplash10-002b-9000000000-e8aa24d9b8cdab5129512021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylphosphonfluoridate 40V, Negative-QTOFsplash10-004j-9000000000-5306348d269f31b2819f2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart 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 ID170614
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound196996
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 ]