cyclotriphosphoric acid (YMDB00973)

Identification

YMDB ID

YMDB00973

Name

cyclotriphosphoric acid

Species

Saccharomyces cerevisiae

Strain

Baker's yeast

Description

Trimetaphosphoric 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

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

cyclo-Triphosphoric acid
Trimetaphosphate
Trimetaphosphoric acid
H3P3O9
Cyclo-triphosphate
1,3,5,2,4,6-Trioxatriphosphinane-2,4,6-triol 2,4,6-trioxide
Trimetaphosphoric acid, magnesium (2:3) salt
Trimetaphosphoric acid, ruthenium (+3) salt
Magnesium trimetaphosphate
Trimetaphosphoric acid, calcium (2:3) salt, hexahydrate
Sodium trimetaphosphate
Calcium trimetaphosphate
Trimetaphosphoric acid, tripotassium salt
Trimetaphosphoric acid, 99TC-labeled CPD
Trimetaphosphoric acid, trisodium salt
Trimetaphosphoric acid, magnesium (2:3) salt, dodecahydrate
Cyclotriphosphate

CAS number

82422-46-6

Weight

Average: 239.9397
Monoisotopic: 239.89899123

InChI Key

AZSFNUJOCKMOGB-UHFFFAOYSA-N

InChI

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)

IUPAC Name

trihydroxy-1,3,5,2λ⁵,4λ⁵,6λ⁵-trioxatriphosphinane-2,4,6-trione

Traditional IUPAC Name

trimetaphosphoric acid

Chemical Formula

H₃O₉P₃

SMILES

OP1(=O)OP(O)(=O)OP(O)(=O)O1

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.

Kingdom

Inorganic compounds

Super Class

Homogeneous non-metal compounds

Class

Non-metal oxoanionic compounds

Sub Class

Non-metal phosphates

Direct Parent

Non-metal phosphates

Alternative Parents

Inorganic oxides

Substituents

Non-metal phosphate
Inorganic oxide

Molecular Framework

Not Available

External Descriptors

phosphorus oxoacid (CHEBI:16517 )
inorganic heterocyclic compound (CHEBI:16517 )
cyclic phosphorus acid anhydride (CHEBI:16517 )

Physical Properties

State

Not Available

Charge

Melting point

Not Available

Experimental Properties

Property	Value	Reference
Water Solubility	Not Available	PhysProp
LogP	Not Available	PhysProp

Predicted Properties

Property	Value	Source
logP	-1.3	ChemAxon
pKa (Strongest Acidic)	0.4	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	139.59 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	32.62 m³·mol⁻¹	ChemAxon
Polarizability	13.08 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Biological Properties

Cellular Locations

Not Available

Organoleptic Properties

Not Available

SMPDB Pathways

Not Available

KEGG Pathways

Not Available

SMPDB Reactions

Not Available

KEGG Reactions

Not Available

Concentrations

Intracellular Concentrations

Not Available

Extracellular Concentrations

Not Available

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000l-5690000000-000c867a7a5045282a0b	JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0090000000-f3f791cd39c1ae95b9c8	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-2390000000-6a523255faffb6b3f192	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000x-5490000000-a83c4e918bed1e534fc3	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-9d7c98c2502f150b3db0	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0090000000-608e29170a0042624929	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004j-9020000000-2fd4d88424cd3e8e3606	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0090000000-036c483352d680ba0e51	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0090000000-036c483352d680ba0e51	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01po-9330000000-6013082c7ea6bd949db7	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-8d59733b06068d17de3c	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0090000000-8d59733b06068d17de3c	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-2090000000-7b276a3ccf4612acc310	JSpectraViewer

References

References:

Scheer, M., Grote, A., Chang, A., Schomburg, I., Munaretto, C., Rother, M., Sohngen, C., Stelzer, M., Thiele, J., Schomburg, D. (2011). "BRENDA, the enzyme information system in 2011." Nucleic Acids Res 39:D670-D676.21062828
KORNBERG, S. R. (1956). "Tripolyphosphate and trimetaphosphate in yeast extracts." J Biol Chem 218:23-31.13278311

Synthesis Reference:

Not Available

External Links:

Resource	Link
CHEBI ID	16517
HMDB ID	HMDB0059921
Pubchem Compound ID	510
Kegg ID	C02466
ChemSpider ID	495
FOODB ID	Not Available
Wikipedia ID	Not Available
BioCyc ID	Not Available

Structure for #<Compound:0xa56bb87c>