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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-03-20 21:10:19 UTC

Update Date

2019-07-23 07:13:11 UTC

HMDB ID

HMDB0059921

Secondary Accession Numbers

HMDB59921

Metabolite Identification

Common Name

Trimetaphosphoric acid

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 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.770  -2.874   0.000  0.00  0.00           O+0
HETATM    5  P   UNK     0       0.000  -1.540   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0       0.770  -2.874   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -2.104   2.104   0.000  0.00  0.00           O+0
HETATM    8  P   UNK     0      -1.334   0.770   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0      -2.874   0.770   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.874   0.770   0.000  0.00  0.00           O+0
HETATM   11  P   UNK     0       1.334   0.770   0.000  0.00  0.00           P+0
HETATM   12  O   UNK     0       2.104   2.104   0.000  0.00  0.00           O+0
CONECT    1    8   11                                                       
CONECT    2    8    5                                                       
CONECT    3   11    5                                                       
CONECT    4    5                                                            
CONECT    5    2    3    4    6                                             
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    2    1    7    9                                             
CONECT    9    8                                                            
CONECT   10   11                                                            
CONECT   11    1    3   10   12                                             
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

H₃O₉P₃

Average Molecular Weight

239.9397

Monoisotopic Molecular Weight

239.89899123

IUPAC Name

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

Traditional Name

trimetaphosphoric acid

CAS Registry Number

Not 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 Key

AZSFNUJOCKMOGB-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.

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 )

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular 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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	150.749	31661259
DarkChem	[M-H]-	141.497	31661259
DeepCCS	[M+H]+	124.978	30932474
DeepCCS	[M-H]-	121.651	30932474
DeepCCS	[M-2H]-	158.514	30932474
DeepCCS	[M+Na]+	133.408	30932474
AllCCS	[M+H]+	150.7	32859911
AllCCS	[M+H-H2O]+	146.8	32859911
AllCCS	[M+NH4]+	154.3	32859911
AllCCS	[M+Na]+	155.3	32859911
AllCCS	[M-H]-	129.2	32859911
AllCCS	[M+Na-2H]-	130.4	32859911
AllCCS	[M+HCOO]-	131.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	9.5527 minutes	33406817
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	563.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	371.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	44.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	244.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	87.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	280.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	415.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	475.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	615.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	188.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	683.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	231.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	366.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	686.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	293.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	524.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Trimetaphosphoric acid	OP1(=O)OP(O)(=O)OP(O)(=O)O1	3381.0	Standard polar	33892256
Trimetaphosphoric acid	OP1(=O)OP(O)(=O)OP(O)(=O)O1	1873.7	Standard non polar	33892256
Trimetaphosphoric acid	OP1(=O)OP(O)(=O)OP(O)(=O)O1	2004.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Trimetaphosphoric acid,1TMS,isomer #1	C[Si](C)(C)OP1(=O)OP(=O)(O)OP(=O)(O)O1	2183.5	Semi standard non polar	33892256
Trimetaphosphoric acid,1TMS,isomer #1	C[Si](C)(C)OP1(=O)OP(=O)(O)OP(=O)(O)O1	1861.1	Standard non polar	33892256
Trimetaphosphoric acid,1TMS,isomer #1	C[Si](C)(C)OP1(=O)OP(=O)(O)OP(=O)(O)O1	2817.9	Standard polar	33892256
Trimetaphosphoric acid,2TMS,isomer #1	C[Si](C)(C)OP1(=O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O1	2224.1	Semi standard non polar	33892256
Trimetaphosphoric acid,2TMS,isomer #1	C[Si](C)(C)OP1(=O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O1	2024.6	Standard non polar	33892256
Trimetaphosphoric acid,2TMS,isomer #1	C[Si](C)(C)OP1(=O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O1	2656.0	Standard polar	33892256
Trimetaphosphoric acid,3TMS,isomer #1	C[Si](C)(C)OP1(=O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O1	2284.5	Semi standard non polar	33892256
Trimetaphosphoric acid,3TMS,isomer #1	C[Si](C)(C)OP1(=O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O1	2147.9	Standard non polar	33892256
Trimetaphosphoric acid,3TMS,isomer #1	C[Si](C)(C)OP1(=O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O1	2249.9	Standard polar	33892256
Trimetaphosphoric acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP1(=O)OP(=O)(O)OP(=O)(O)O1	2464.0	Semi standard non polar	33892256
Trimetaphosphoric acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP1(=O)OP(=O)(O)OP(=O)(O)O1	2109.3	Standard non polar	33892256
Trimetaphosphoric acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP1(=O)OP(=O)(O)OP(=O)(O)O1	3072.2	Standard polar	33892256
Trimetaphosphoric acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP1(=O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O1	2667.1	Semi standard non polar	33892256
Trimetaphosphoric acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP1(=O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O1	2485.0	Standard non polar	33892256
Trimetaphosphoric acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP1(=O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O1	3028.6	Standard polar	33892256
Trimetaphosphoric acid,3TBDMS,isomer #1	CC(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)O1	2791.3	Semi standard non polar	33892256
Trimetaphosphoric acid,3TBDMS,isomer #1	CC(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)O1	2742.3	Standard non polar	33892256
Trimetaphosphoric acid,3TBDMS,isomer #1	CC(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)O1	2552.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Trimetaphosphoric acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-000l-5690000000-000c867a7a5045282a0b	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trimetaphosphoric acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trimetaphosphoric acid 10V, Positive-QTOF	splash10-0006-0090000000-f3f791cd39c1ae95b9c8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trimetaphosphoric acid 20V, Positive-QTOF	splash10-0006-2390000000-6a523255faffb6b3f192	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trimetaphosphoric acid 40V, Positive-QTOF	splash10-000x-5490000000-a83c4e918bed1e534fc3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trimetaphosphoric acid 10V, Negative-QTOF	splash10-000i-0090000000-9d7c98c2502f150b3db0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trimetaphosphoric acid 20V, Negative-QTOF	splash10-000i-0090000000-608e29170a0042624929	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trimetaphosphoric acid 40V, Negative-QTOF	splash10-004j-9020000000-2fd4d88424cd3e8e3606	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trimetaphosphoric acid 10V, Positive-QTOF	splash10-0006-0090000000-036c483352d680ba0e51	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trimetaphosphoric acid 20V, Positive-QTOF	splash10-0006-0090000000-036c483352d680ba0e51	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trimetaphosphoric acid 40V, Positive-QTOF	splash10-01po-9330000000-6013082c7ea6bd949db7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trimetaphosphoric acid 10V, Negative-QTOF	splash10-000i-0090000000-8d59733b06068d17de3c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trimetaphosphoric acid 20V, Negative-QTOF	splash10-000i-0090000000-8d59733b06068d17de3c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trimetaphosphoric acid 40V, Negative-QTOF	splash10-000i-2090000000-7b276a3ccf4612acc310	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

495

KEGG Compound ID

C02466

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

510

PDB ID

Not Available

ChEBI ID

16517

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Trimetaphosphoric acid (HMDB0059921)

MOL for HMDB0059921 (Trimetaphosphoric acid)

3D MOL for HMDB0059921 (Trimetaphosphoric acid)

3D SDF for HMDB0059921 (Trimetaphosphoric acid)

3D-SDF for HMDB0059921 (Trimetaphosphoric acid)

PDB for HMDB0059921 (Trimetaphosphoric acid)

3D PDB for HMDB0059921 (Trimetaphosphoric acid)

SMILES for HMDB0059921 (Trimetaphosphoric acid)

INCHI for HMDB0059921 (Trimetaphosphoric acid)

Structure for HMDB0059921 (Trimetaphosphoric acid)

3D Structure for HMDB0059921 (Trimetaphosphoric acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra