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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-03-20 21:10:19 UTC
Update Date2019-07-23 07:13:11 UTC
HMDB IDHMDB0059921
Secondary Accession Numbers
  • HMDB59921
Metabolite Identification
Common NameTrimetaphosphoric acid
DescriptionTrimetaphosphoric acid, also known as trimetaphosphate or cyclo-triphosphoric acid, belongs to the class of inorganic compounds known as non-metal phosphates. These are inorganic non-metallic compounds containing a phosphate as its largest oxoanion. Trimetaphosphoric acid is an extremely strong acidic compound (based on its pKa).
Structure
Data?1563865991
Synonyms
ValueSource
Cyclo-triphosphoric acidChEBI
H3P3O9ChEBI
TrimetaphosphateChEBI
Cyclo-triphosphateGenerator
1,3,5,2,4,6-Trioxatriphosphinane-2,4,6-triol 2,4,6-trioxideHMDB
Trimetaphosphoric acid, magnesium (2:3) saltMeSH
Trimetaphosphoric acid, ruthenium (+3) saltMeSH
Magnesium trimetaphosphateMeSH
Trimetaphosphoric acid, calcium (2:3) salt, hexahydrateMeSH
Sodium trimetaphosphateMeSH
Calcium trimetaphosphateMeSH
Trimetaphosphoric acid, tripotassium saltMeSH
Trimetaphosphoric acid, 99TC-labeled CPDMeSH
Trimetaphosphoric acid, trisodium saltMeSH
Trimetaphosphoric acid, magnesium (2:3) salt, dodecahydrateMeSH
Trimetaphosphoric acidChEBI
CyclotriphosphateGenerator
Chemical FormulaH3O9P3
Average Molecular Weight239.9397
Monoisotopic Molecular Weight239.89899123
IUPAC Nametrihydroxy-1,3,5,2λ⁵,4λ⁵,6λ⁵-trioxatriphosphinane-2,4,6-trione
Traditional Nametrimetaphosphoric acid
CAS Registry NumberNot Available
SMILES
OP1(=O)OP(O)(=O)OP(O)(=O)O1
InChI Identifier
InChI=1S/H3O9P3/c1-10(2)7-11(3,4)9-12(5,6)8-10/h(H,1,2)(H,3,4)(H,5,6)
InChI KeyAZSFNUJOCKMOGB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as non-metal phosphates. These are inorganic non-metallic compounds containing a phosphate as its largest oxoanion.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassNon-metal oxoanionic compounds
Sub ClassNon-metal phosphates
Direct ParentNon-metal phosphates
Alternative Parents
Substituents
  • Non-metal phosphate
  • Inorganic oxide
Molecular FrameworkNot Available
External Descriptors
Ontology
Disposition

Source

Route of exposure

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
logP10(-1.3) g/LChemAxon
pKa (Strongest Acidic)0.4ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area139.59 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity32.62 m³·mol⁻¹ChemAxon
Polarizability13.08 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+150.74931661259
DarkChem[M-H]-141.49731661259
DeepCCS[M+H]+124.97830932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Trimetaphosphoric acidOP1(=O)OP(O)(=O)OP(O)(=O)O13381.0Standard polar33892256
Trimetaphosphoric acidOP1(=O)OP(O)(=O)OP(O)(=O)O11873.7Standard non polar33892256
Trimetaphosphoric acidOP1(=O)OP(O)(=O)OP(O)(=O)O12004.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Trimetaphosphoric acid,1TMS,isomer #1C[Si](C)(C)OP1(=O)OP(=O)(O)OP(=O)(O)O12183.5Semi standard non polar33892256
Trimetaphosphoric acid,1TMS,isomer #1C[Si](C)(C)OP1(=O)OP(=O)(O)OP(=O)(O)O11861.1Standard non polar33892256
Trimetaphosphoric acid,1TMS,isomer #1C[Si](C)(C)OP1(=O)OP(=O)(O)OP(=O)(O)O12817.9Standard polar33892256
Trimetaphosphoric acid,2TMS,isomer #1C[Si](C)(C)OP1(=O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O12224.1Semi standard non polar33892256
Trimetaphosphoric acid,2TMS,isomer #1C[Si](C)(C)OP1(=O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O12024.6Standard non polar33892256
Trimetaphosphoric acid,2TMS,isomer #1C[Si](C)(C)OP1(=O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O12656.0Standard polar33892256
Trimetaphosphoric acid,3TMS,isomer #1C[Si](C)(C)OP1(=O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O12284.5Semi standard non polar33892256
Trimetaphosphoric acid,3TMS,isomer #1C[Si](C)(C)OP1(=O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O12147.9Standard non polar33892256
Trimetaphosphoric acid,3TMS,isomer #1C[Si](C)(C)OP1(=O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O12249.9Standard polar33892256
Trimetaphosphoric acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP1(=O)OP(=O)(O)OP(=O)(O)O12464.0Semi standard non polar33892256
Trimetaphosphoric acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP1(=O)OP(=O)(O)OP(=O)(O)O12109.3Standard non polar33892256
Trimetaphosphoric acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP1(=O)OP(=O)(O)OP(=O)(O)O13072.2Standard polar33892256
Trimetaphosphoric acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP1(=O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O12667.1Semi standard non polar33892256
Trimetaphosphoric acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP1(=O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O12485.0Standard non polar33892256
Trimetaphosphoric acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP1(=O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O13028.6Standard polar33892256
Trimetaphosphoric acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP1(=O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O12791.3Semi standard non polar33892256
Trimetaphosphoric acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP1(=O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O12742.3Standard non polar33892256
Trimetaphosphoric acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP1(=O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O12552.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Trimetaphosphoric acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-000l-5690000000-000c867a7a5045282a0b2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Trimetaphosphoric 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 - Trimetaphosphoric acid 10V, Positive-QTOFsplash10-0006-0090000000-f3f791cd39c1ae95b9c82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trimetaphosphoric acid 20V, Positive-QTOFsplash10-0006-2390000000-6a523255faffb6b3f1922016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trimetaphosphoric acid 40V, Positive-QTOFsplash10-000x-5490000000-a83c4e918bed1e534fc32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trimetaphosphoric acid 10V, Negative-QTOFsplash10-000i-0090000000-9d7c98c2502f150b3db02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trimetaphosphoric acid 20V, Negative-QTOFsplash10-000i-0090000000-608e29170a00426249292016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trimetaphosphoric acid 40V, Negative-QTOFsplash10-004j-9020000000-2fd4d88424cd3e8e36062016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trimetaphosphoric acid 10V, Positive-QTOFsplash10-0006-0090000000-036c483352d680ba0e512021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trimetaphosphoric acid 20V, Positive-QTOFsplash10-0006-0090000000-036c483352d680ba0e512021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trimetaphosphoric acid 40V, Positive-QTOFsplash10-01po-9330000000-6013082c7ea6bd949db72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trimetaphosphoric acid 10V, Negative-QTOFsplash10-000i-0090000000-8d59733b06068d17de3c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trimetaphosphoric acid 20V, Negative-QTOFsplash10-000i-0090000000-8d59733b06068d17de3c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trimetaphosphoric acid 40V, Negative-QTOFsplash10-000i-2090000000-7b276a3ccf4612acc3102021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
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 ID495
KEGG Compound IDC02466
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound510
PDB IDNot Available
ChEBI ID16517
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 ReferencesNot Available