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Showing metabocard for Fluorophosphoric acid (HMDB0252388)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 10:16:29 UTC
Update Date2021-09-26 23:04:55 UTC
HMDB IDHMDB0252388
Secondary Accession NumbersNone
Metabolite Identification
Common NameFluorophosphoric acid
Descriptionfluorophosphoric acid, also known as monofluorophosphate or [pfo(OH)2], belongs to the class of inorganic compounds known as non-metal phosphonates. These are inorganic non-metallic compounds containing a phosphonate as its largest oxoanion. fluorophosphoric acid is an extremely strong acidic compound (based on its pKa). The conjugate bases are the monofluorophosphates, which are hydrolytically robust. The reaction first produces difluorophosphoric acid:POF3 + H2O → HPO2F2 + HFThe next steps give monofluorophosphoric acid:HPO2F2 + H2O → H2PO3F + HFComplete hydrolysis gives phosphoric acid:H2PO3F + H2O → H3PO4 + HFFluorophosphoric acid is a dibasic acid, with pKa's of 3.5 and around 8.5. It is a colorless viscous liquid that solidified to a glass upon cooling. It can also be prepared by hydrolysis of phosphorus oxyfluoride. Fluorophosphoric acid is produced by treating phosphorus pentoxide with hydrogen fluoride. Fluorophosphoric acid is the inorganic compound with the formula H2PO3F. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fluorophosphoric acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fluorophosphoric acid 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 HMDB0252388 (Fluorophosphoric acid)


  Mrv1652306031608562D          

  5  4  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    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
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 P   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  1  0  0  0  0
  5  4  2  0  0  0  0
M  END
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3D MOL for HMDB0252388 (Fluorophosphoric acid)

HMDB0252388
     RDKit          3D
Fluorophosphoric acid
  7  6  0  0  0  0  0  0  0  0999 V2000
   -0.6227    1.2708   -1.0565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207    0.3502   -0.0466 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.3983   -0.3743   -0.6722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0551   -0.9331    0.3632 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3310    1.1703    1.3818 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8717   -0.7222    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9025   -0.7617   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
M  END
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3D SDF for HMDB0252388 (Fluorophosphoric acid)


  Mrv1652306031608562D          

  5  4  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    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
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 P   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  1  0  0  0  0
  5  4  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252388

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/FH2O3P/c1-5(2,3)4/h(H2,2,3,4)

> <INCHI_KEY>
DWYMPOCYEZONEA-UHFFFAOYSA-N

> <FORMULA>
FH2O3P

> <MOLECULAR_WEIGHT>
99.985

> <EXACT_MASS>
99.972559085

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
5.199486611122859

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
fluorophosphonic acid

> <JCHEM_LOGP>
-0.5422967586666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.1023389851299905

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.10044051876670057

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
13.5886

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
fluorophosphoric acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0252388 (Fluorophosphoric acid)

HMDB0252388
     RDKit          3D
Fluorophosphoric acid
  7  6  0  0  0  0  0  0  0  0999 V2000
   -0.6227    1.2708   -1.0565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207    0.3502   -0.0466 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.3983   -0.3743   -0.6722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0551   -0.9331    0.3632 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3310    1.1703    1.3818 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8717   -0.7222    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9025   -0.7617   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
M  END
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PDB for HMDB0252388 (Fluorophosphoric acid)

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  F   UNK     0       0.000   1.540   0.000  0.00  0.00           F+0
HETATM    2  O   UNK     0      -0.000  -1.540   0.000  0.00  0.00           O+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  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+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 HMDB0252388 (Fluorophosphoric acid)

COMPND    HMDB0252388
HETATM    1  O1  UNL     1      -0.623   1.271  -1.057  1.00  0.00           O  
HETATM    2  P1  UNL     1      -0.021   0.350  -0.047  1.00  0.00           P  
HETATM    3  O2  UNL     1       1.398  -0.374  -0.672  1.00  0.00           O  
HETATM    4  O3  UNL     1      -1.055  -0.933   0.363  1.00  0.00           O  
HETATM    5  F1  UNL     1       0.331   1.170   1.382  1.00  0.00           F  
HETATM    6  H1  UNL     1       1.872  -0.722   0.137  1.00  0.00           H  
HETATM    7  H2  UNL     1      -1.902  -0.762  -0.107  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4    5
CONECT    3    6
CONECT    4    7
END
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SMILES for HMDB0252388 (Fluorophosphoric acid)

OP(O)(F)=O
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INCHI for HMDB0252388 (Fluorophosphoric acid)

InChI=1S/FH2O3P/c1-5(2,3)4/h(H2,2,3,4)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
[PFO(OH)2]ChEBI
H2PFO3ChEBI
Monofluorophosphoric acidChEBI
MonofluorophosphateGenerator
FluorophosphateGenerator
FluorophosphonateGenerator
Chemical FormulaFH2O3P
Average Molecular Weight99.985
Monoisotopic Molecular Weight99.972559085
IUPAC Namefluorophosphonic acid
Traditional Namefluorophosphoric acid
CAS Registry NumberNot Available
SMILES
OP(O)(F)=O
InChI Identifier
InChI=1S/FH2O3P/c1-5(2,3)4/h(H2,2,3,4)
InChI KeyDWYMPOCYEZONEA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as non-metal phosphonates. These are inorganic non-metallic compounds containing a phosphonate as its largest oxoanion.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassNon-metal oxoanionic compounds
Sub ClassNon-metal phosphonates
Direct ParentNon-metal phosphonates
Alternative Parents
Substituents
  • Non-metal phosphonate
  • Inorganic oxide
Molecular FrameworkNot Available
External Descriptors
Ontology
Not AvailableNot 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-0.54ChemAxon
pKa (Strongest Acidic)0.1ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity13.59 m³·mol⁻¹ChemAxon
Polarizability5.2 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+115.93430932474
DeepCCS[M-H]-114.06130932474
DeepCCS[M-2H]-149.46630932474
DeepCCS[M+Na]+123.85530932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Fluorophosphoric acidOP(O)(F)=O1901.0Standard polar33892256
Fluorophosphoric acidOP(O)(F)=O753.6Standard non polar33892256
Fluorophosphoric acidOP(O)(F)=O830.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Fluorophosphoric acid,1TMS,isomer #1C[Si](C)(C)OP(=O)(O)F957.4Semi standard non polar33892256
Fluorophosphoric acid,1TMS,isomer #1C[Si](C)(C)OP(=O)(O)F839.7Standard non polar33892256
Fluorophosphoric acid,1TMS,isomer #1C[Si](C)(C)OP(=O)(O)F1127.7Standard polar33892256
Fluorophosphoric acid,2TMS,isomer #1C[Si](C)(C)OP(=O)(F)O[Si](C)(C)C1013.0Semi standard non polar33892256
Fluorophosphoric acid,2TMS,isomer #1C[Si](C)(C)OP(=O)(F)O[Si](C)(C)C997.6Standard non polar33892256
Fluorophosphoric acid,2TMS,isomer #1C[Si](C)(C)OP(=O)(F)O[Si](C)(C)C992.4Standard polar33892256
Fluorophosphoric acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O)F1161.6Semi standard non polar33892256
Fluorophosphoric acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O)F1122.7Standard non polar33892256
Fluorophosphoric acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O)F1299.3Standard polar33892256
Fluorophosphoric acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(F)O[Si](C)(C)C(C)(C)C1455.6Semi standard non polar33892256
Fluorophosphoric acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(F)O[Si](C)(C)C(C)(C)C1471.5Standard non polar33892256
Fluorophosphoric acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(F)O[Si](C)(C)C(C)(C)C1274.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Fluorophosphoric acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-000t-9000000000-c9c2087b64d9fd55a9072021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fluorophosphoric acid 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 - Fluorophosphoric acid 10V, Positive-QTOFsplash10-0udi-1900000000-42357853097f443858d22019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluorophosphoric acid 20V, Positive-QTOFsplash10-0udi-0900000000-a97dfc5a4a6fee7c2c9c2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluorophosphoric acid 40V, Positive-QTOFsplash10-00lr-9100000000-49178b9b34093ddd34372019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluorophosphoric acid 10V, Negative-QTOFsplash10-0002-9000000000-0ebb6e50db097ea48c3f2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluorophosphoric acid 20V, Negative-QTOFsplash10-004i-9000000000-02aa504d1b3985aba3e02019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluorophosphoric acid 40V, Negative-QTOFsplash10-00os-9000000000-7e4d0efa289cd5df628b2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluorophosphoric acid 10V, Positive-QTOFsplash10-0udi-0900000000-fe6b3c15ab8161af027e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluorophosphoric acid 20V, Positive-QTOFsplash10-0udi-0900000000-fe6b3c15ab8161af027e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluorophosphoric acid 40V, Positive-QTOFsplash10-001i-9000000000-6d77eb2d3ea4d3eb7a302021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluorophosphoric acid 10V, Negative-QTOFsplash10-004i-9000000000-a5e502a2627af2048a1f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluorophosphoric acid 20V, Negative-QTOFsplash10-004i-9000000000-a5e502a2627af2048a1f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluorophosphoric acid 40V, Negative-QTOFsplash10-004i-9000000000-a5e502a2627af2048a1f2021-10-12Wishart 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 IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkFluorophosphoric acid
METLIN IDNot Available
PubChem Compound24267
PDB IDNot Available
ChEBI ID30210
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 ]