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Record Information
Version4.0
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. The cyclic anhydride of triphosphoric acid. 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, trisodium saltMeSH
Sodium trimetaphosphateMeSH
Trimetaphosphoric acid, 99TC-labeled CPDMeSH
Trimetaphosphoric acid, magnesium (2:3) salt, dodecahydrateMeSH
Calcium trimetaphosphateMeSH
Magnesium trimetaphosphateMeSH
Trimetaphosphoric acid, ruthenium (+3) saltMeSH
Trimetaphosphoric acid, calcium (2:3) salt, hexahydrateMeSH
Trimetaphosphoric acid, tripotassium saltMeSH
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
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.3ChemAxon
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
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000l-5690000000-000c867a7a5045282a0bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0090000000-f3f791cd39c1ae95b9c8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-2390000000-6a523255faffb6b3f192Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000x-5490000000-a83c4e918bed1e534fc3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-9d7c98c2502f150b3db0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0090000000-608e29170a0042624929Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004j-9020000000-2fd4d88424cd3e8e3606Spectrum
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 ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available