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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-08-12 19:53:36 UTC

Update Date

2020-04-23 20:55:13 UTC

HMDB ID

HMDB0003379

Secondary Accession Numbers

HMDB0012282
HMDB03379
HMDB12282

Metabolite Identification

Common Name

Triphosphate

Description

Triphosphate is a salt or ester containing three phosphate groups. It is the ionic form of triphosphoric acid, a condensed form of phosphoric acid. Triphosphate is an intermediate in the biosynthesis of folate, the metabolism of purine, the metabolism of porphyrin and chlorophyll, the metabolism of pyrimidine, and the metabolism of thiamine. It is a substrate for transforming protein p21/H-Ras-1, bis(5'-adenosyl)-triphosphatase, ectonucleoside triphosphate diphosphohydrolase, DNA polymerase gamma subunit 1, DNA nucleotidylexotransferase, inosine triphosphate pyrophosphatase, cob(I)yrinic acid a,c-diamide adenosyltransferase (mitochondrial), thiamine-triphosphatase, DNA-directed RNA polymerase III 32 kDa polypeptide, and 6-pyruvoyl tetrahydrobiopterin synthase. Compounds such as ATP (adenosine triphosphate) are esters of triphosphoric acid. Polyphosphates are hydrolyzed into smaller units (orthophosphates) in the gut before absorption, which may induce metabolic acidosis. The acute toxicity of polyphosphonates is low as the lowest LD50 after oral administration is > 1,000 mg/kg body weight. Polyphosphates are moderately irritating to skin and mucous membrane because of their alkalinity. No mutagenic potential was observed when TTP was tested in a Salmonella/microsome assay (Ames test) and in a chromosomal aberration assay in vitro using a Chinese hamster fibroblast cell line (Ishidate et al. 1984). Tetrasodium pyrophosphate was not mutagenic in an in vitro assay using S. cerevisiae strains and S. typhimurium strains with and without the addition of mammalian metabolic activation preparations (IPCS 1982). Reproduction studies in three generations of rats on diets with 0.5% TTP were performed. TTP had no effects on fertility or litter size, or on growth or survival on offspring (Hodge 1964).

Structure

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

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  P   UNK     0      -1.127  -4.620   0.000  0.00  0.00           P+0
HETATM    2  O   UNK     0      -1.127  -6.160   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      -1.127  -3.080   0.000  0.00  0.00           O+0
HETATM    4  P   UNK     0       0.206  -2.310   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0       0.976  -3.644   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       1.540  -1.540   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0       1.540   0.000   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.413  -4.620   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.564  -0.976   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.080  -0.000   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3    9   10                                             
CONECT    2    1                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5    6   11                                             
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   12   13                                             
CONECT    8    7                                                            
CONECT    9    1                                                            
CONECT   10    1                                                            
CONECT   11    4                                                            
CONECT   12    7                                                            
CONECT   13    7                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Acide triphosphorique	ChEBI
Catena-triphosphoric acid	ChEBI
H5P3O10	ChEBI
Inorganic triphosphate	ChEBI
Triphosphorsaeure	ChEBI
Tripolyphosphoric acid	ChEBI
Catena-triphosphate	Generator
Inorganic triphosphoric acid	Generator
Tripolyphosphate	Generator
Triphosphoric acid	Generator
(Phosphate)N	HMDB
(Phosphate)n+1	HMDB
(Phosphate)N-1	HMDB
Bis(dihydroxidodioxidophosphato)hydroxidooxidophosphorus	HMDB
Bis(phosphonooxy)phosphinic acid	HMDB
DAD	HMDB
DCT	HMDB
DGT	HMDB
Diphosphono hydrogen phosphate	HMDB
DTP	HMDB
GTP	HMDB
Inorganic open chain tripolyphosphate	HMDB
Triphospate	HMDB
Triphosphate analogs	HMDB
TTP	HMDB
Sodium triphosphate	HMDB
Tetrasodium tripolyphosphate	HMDB
Triphosphoric acid, 99TC-labeled CPD	HMDB
Triphosphoric acid, pentasodium salt	HMDB
Triphosphoric acid, sodium salt	HMDB
Potassium triphosphate	HMDB
Sodium tripolyphosphate anhydrous	HMDB
Triphosphoric acid, pentapotassium salt	HMDB
Triphosphoric acid, sodium, potassium salt	HMDB
Pentapotassium triphosphate	HMDB
Sodium tripolyphosphate	HMDB
PPPi	HMDB
TRIphosphATE	ChEBI

Chemical Formula

H₅O₁₀P₃

Average Molecular Weight

257.955

Monoisotopic Molecular Weight

257.909555916

IUPAC Name

{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphonic acid

Traditional Name

tripolyphosphate

CAS Registry Number

14127-68-5

SMILES

OP(O)(=O)OP(O)(=O)OP(O)(O)=O

InChI Identifier

InChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)

InChI Key

UNXRWKVEANCORM-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:39949 )
acyclic phosphorus acid anhydride (CHEBI:39949 )

Ontology

Not Available

Fibroblast (HMDB: HMDB0012282)

Nerve cell (HMDB: HMDB0012282)

Hematocyte

Platelet (HMDB: HMDB0012282)

Cellular substructure

Cytoplasm (HMDB: HMDB0012282)

Organelle

Mitochondrion (HMDB: HMDB0012282)

Organ

Tissue

Muscle tissue

Skeletal muscle (HMDB: HMDB0012282)

Non-excretory biofluid

Biofluid or Excreta

Cerebrospinal fluid (HMDB: HMDB0012282)

Source

Exogenous

Exogenous (HMDB: HMDB0012282)

Food

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Endogenous

Endogenous (HMDB: HMDB0012282)

Process

Role

Industrial application

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0012282)

Food and nutrition

Food additive

Food preservative

Sequestrant (HMDB: HMDB0012282)

Biological role

RNA component (HMDB: HMDB0012282)

Physical Properties

State

Solid

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	-1.9	ChemAxon
pKa (Strongest Acidic)	0.89	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	170.82 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	36.4 m³·mol⁻¹	ChemAxon
Polarizability	14.67 Å³	ChemAxon
Number of Rings	0	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]+	154.677	31661259
DarkChem	[M-H]-	145.383	31661259
DeepCCS	[M+H]+	111.989	30932474
DeepCCS	[M-H]-	108.351	30932474
DeepCCS	[M-2H]-	146.335	30932474
DeepCCS	[M+Na]+	121.513	30932474
AllCCS	[M+H]+	152.7	32859911
AllCCS	[M+H-H2O]+	149.4	32859911
AllCCS	[M+NH4]+	155.8	32859911
AllCCS	[M+Na]+	156.7	32859911
AllCCS	[M-H]-	135.9	32859911
AllCCS	[M+Na-2H]-	137.3	32859911
AllCCS	[M+HCOO]-	138.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Triphosphate	OP(O)(=O)OP(O)(=O)OP(O)(O)=O	3642.3	Standard polar	33892256
Triphosphate	OP(O)(=O)OP(O)(=O)OP(O)(O)=O	1847.2	Standard non polar	33892256
Triphosphate	OP(O)(=O)OP(O)(=O)OP(O)(O)=O	2183.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Triphosphate,1TMS,isomer #1	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)O	2223.5	Semi standard non polar	33892256
Triphosphate,1TMS,isomer #1	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)O	2134.0	Standard non polar	33892256
Triphosphate,1TMS,isomer #1	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)O	3231.0	Standard polar	33892256
Triphosphate,1TMS,isomer #2	C[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)O	2226.8	Semi standard non polar	33892256
Triphosphate,1TMS,isomer #2	C[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)O	2170.6	Standard non polar	33892256
Triphosphate,1TMS,isomer #2	C[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)O	3255.3	Standard polar	33892256
Triphosphate,2TMS,isomer #1	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O	2221.1	Semi standard non polar	33892256
Triphosphate,2TMS,isomer #1	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O	2181.7	Standard non polar	33892256
Triphosphate,2TMS,isomer #1	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O	2925.5	Standard polar	33892256
Triphosphate,2TMS,isomer #2	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	2210.1	Semi standard non polar	33892256
Triphosphate,2TMS,isomer #2	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	2199.1	Standard non polar	33892256
Triphosphate,2TMS,isomer #2	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	2887.7	Standard polar	33892256
Triphosphate,2TMS,isomer #3	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C	2229.2	Semi standard non polar	33892256
Triphosphate,2TMS,isomer #3	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C	2166.3	Standard non polar	33892256
Triphosphate,2TMS,isomer #3	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C	2937.8	Standard polar	33892256
Triphosphate,3TMS,isomer #1	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	2203.1	Semi standard non polar	33892256
Triphosphate,3TMS,isomer #1	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	2223.7	Standard non polar	33892256
Triphosphate,3TMS,isomer #1	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	2679.9	Standard polar	33892256
Triphosphate,3TMS,isomer #2	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2194.8	Semi standard non polar	33892256
Triphosphate,3TMS,isomer #2	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2198.9	Standard non polar	33892256
Triphosphate,3TMS,isomer #2	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2754.9	Standard polar	33892256
Triphosphate,3TMS,isomer #3	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	2180.7	Semi standard non polar	33892256
Triphosphate,3TMS,isomer #3	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	2214.8	Standard non polar	33892256
Triphosphate,3TMS,isomer #3	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	2738.5	Standard polar	33892256
Triphosphate,4TMS,isomer #1	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2209.7	Semi standard non polar	33892256
Triphosphate,4TMS,isomer #1	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2244.7	Standard non polar	33892256
Triphosphate,4TMS,isomer #1	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2555.9	Standard polar	33892256
Triphosphate,4TMS,isomer #2	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2230.1	Semi standard non polar	33892256
Triphosphate,4TMS,isomer #2	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2235.8	Standard non polar	33892256
Triphosphate,4TMS,isomer #2	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2569.3	Standard polar	33892256
Triphosphate,5TMS,isomer #1	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2253.2	Semi standard non polar	33892256
Triphosphate,5TMS,isomer #1	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2280.3	Standard non polar	33892256
Triphosphate,5TMS,isomer #1	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2342.1	Standard polar	33892256
Triphosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)O	2490.5	Semi standard non polar	33892256
Triphosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)O	2340.5	Standard non polar	33892256
Triphosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)O	3374.8	Standard polar	33892256
Triphosphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)O	2473.0	Semi standard non polar	33892256
Triphosphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)O	2371.1	Standard non polar	33892256
Triphosphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)O	3366.0	Standard polar	33892256
Triphosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O	2645.0	Semi standard non polar	33892256
Triphosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O	2513.8	Standard non polar	33892256
Triphosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O	3196.8	Standard polar	33892256
Triphosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	2641.1	Semi standard non polar	33892256
Triphosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	2569.6	Standard non polar	33892256
Triphosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	3142.5	Standard polar	33892256
Triphosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	2673.8	Semi standard non polar	33892256
Triphosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	2549.5	Standard non polar	33892256
Triphosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	3216.0	Standard polar	33892256
Triphosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	2788.6	Semi standard non polar	33892256
Triphosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	2694.2	Standard non polar	33892256
Triphosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	2995.8	Standard polar	33892256
Triphosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2791.9	Semi standard non polar	33892256
Triphosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2679.6	Standard non polar	33892256
Triphosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3079.7	Standard polar	33892256
Triphosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C	2793.0	Semi standard non polar	33892256
Triphosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C	2732.0	Standard non polar	33892256
Triphosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C	3005.5	Standard polar	33892256
Triphosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2960.1	Semi standard non polar	33892256
Triphosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2796.3	Standard non polar	33892256
Triphosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2888.1	Standard polar	33892256
Triphosphate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2975.6	Semi standard non polar	33892256
Triphosphate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2757.0	Standard non polar	33892256
Triphosphate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2933.0	Standard polar	33892256
Triphosphate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3146.9	Semi standard non polar	33892256
Triphosphate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2889.0	Standard non polar	33892256
Triphosphate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2782.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Triphosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9520000000-e90a8c73374acf7bc122	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triphosphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triphosphate 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 - Triphosphate 10V, Positive-QTOF	splash10-0a6r-2690000000-673654046903650b7152	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triphosphate 20V, Positive-QTOF	splash10-03fs-5930000000-5eb4974ca8fed7558024	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triphosphate 40V, Positive-QTOF	splash10-01qa-9500000000-b2404c5ea6e713839384	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triphosphate 10V, Negative-QTOF	splash10-0a4i-0090000000-7ab59c02dffe21b7a604	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triphosphate 20V, Negative-QTOF	splash10-056r-9270000000-61dc72f8bf5e400f3882	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triphosphate 40V, Negative-QTOF	splash10-004i-9000000000-6a7c993cb33cf4d5fedd	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triphosphate 10V, Positive-QTOF	splash10-0a4i-0090000000-db0b792e00f5267b0429	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triphosphate 20V, Positive-QTOF	splash10-0a6r-4690000000-1c8ad94ae184a8e58b61	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triphosphate 40V, Positive-QTOF	splash10-0002-9000000000-9afb7f62828d4245d383	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triphosphate 10V, Negative-QTOF	splash10-0a4i-0390000000-05444cfee24772b7b3b2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triphosphate 20V, Negative-QTOF	splash10-0a4i-0900000000-2eca580fe4fd0b82d8a6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triphosphate 40V, Negative-QTOF	splash10-0a4i-0900000000-2e0c12969f0c2680414e	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Cerebrospinal Fluid (CSF)

Tissue Locations

Fibroblasts
Kidney
Neuron
Pancreas
Placenta
Platelet
Skeletal Muscle
Spleen

Pathways

Name	SMPDB/PathBank	KEGG
Pterine Biosynthesis
Dopa-responsive dystonia		Not Available
Hyperphenylalaniemia due to guanosine triphosphate cyclohydrolase deficiency		Not Available
Hyperphenylalaninemia due to 6-pyruvoyltetrahydropterin synthase deficiency (ptps)		Not Available
Hyperphenylalaninemia due to dhpr-deficiency		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Cerebrospinal Fluid (CSF)	Detected and Quantified	7.88 +/- 0.44 uM	Adult (>18 years old)	Female	Normal	11682417	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB03896

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028913

KNApSAcK ID

Not Available

Chemspider ID

958

KEGG Compound ID

C02174

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Polyphosphate

METLIN ID

Not Available

PubChem Compound

983

PDB ID

Not Available

ChEBI ID

39949

Food Biomarker Ontology

Not Available

VMH ID

PPPI

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Tsuhako, Mitsutomo; Sueyoshi, Chiyoko; Miyajima, Tohru; Ohashi, Shigeru; Nariai, Hiroyuki; Motooka, Itaru. The reaction of cyclo-triphosphate with ethanolamines. Bulletin of the Chemical Society of Japan (1986), 59(10), 3091-5.

Material Safety Data Sheet (MSDS)

Not Available

General References

Gerasimovskaya EV, Ahmad S, White CW, Jones PL, Carpenter TC, Stenmark KR: Extracellular ATP is an autocrine/paracrine regulator of hypoxia-induced adventitial fibroblast growth. Signaling through extracellular signal-regulated kinase-1/2 and the Egr-1 transcription factor. J Biol Chem. 2002 Nov 22;277(47):44638-50. Epub 2002 Sep 18. [PubMed:12244041 ]
Cseri J, Szappanos H, Szigeti GP, Csernatony Z, Kovacs L, Csernoch L: A purinergic signal transduction pathway in mammalian skeletal muscle cells in culture. Pflugers Arch. 2002 Mar;443(5-6):731-8. Epub 2001 Dec 4. [PubMed:11889570 ]
Pelleg A, Schulman ES: Adenosine 5'-triphosphate axis in obstructive airway diseases. Am J Ther. 2002 Sep-Oct;9(5):454-64. [PubMed:12237739 ]
Ding Z, Kim S, Dorsam RT, Jin J, Kunapuli SP: Inactivation of the human P2Y12 receptor by thiol reagents requires interaction with both extracellular cysteine residues, Cys17 and Cys270. Blood. 2003 May 15;101(10):3908-14. Epub 2003 Jan 30. [PubMed:12560222 ]
Feng YH, Wang L, Wang Q, Li X, Zeng R, Gorodeski GI: ATP stimulates GRK-3 phosphorylation and beta-arrestin-2-dependent internalization of P2X7 receptor. Am J Physiol Cell Physiol. 2005 Jun;288(6):C1342-56. Epub 2005 Feb 23. [PubMed:15728711 ]
Smits P, Bijlstra PJ, Russel FG, Lutterman JA, Thien T: Cardiovascular effects of sulphonylurea derivatives. Diabetes Res Clin Pract. 1996 Jul;31 Suppl:S55-9. [PubMed:8864641 ]
Sawynok J, Liu XJ: Adenosine in the spinal cord and periphery: release and regulation of pain. Prog Neurobiol. 2003 Apr;69(5):313-40. [PubMed:12787573 ]
Burnstock G: Noradrenaline and ATP: cotransmitters and neuromodulators. J Physiol Pharmacol. 1995 Dec;46(4):365-84. [PubMed:8770783 ]
Podust VN, Korobeinicheva TO, Nevinskii GA, Rikhter VA, Abramova TI, Lavrik OI: [Template-primer-dependent inactivation of DNA polymerase alpha from human placenta by 2',3'-epoxyadenosine-5'-triphosphate]. Bioorg Khim. 1990 Feb;16(2):226-35. [PubMed:2344386 ]
Valdecantos P, Briones R, Moya P, Germain A, Huidobro-Toro JP: Pharmacological identification of P2X1, P2X4 and P2X7 nucleotide receptors in the smooth muscles of human umbilical cord and chorionic blood vessels. Placenta. 2003 Jan;24(1):17-26. [PubMed:12495655 ]
Bijlstra PJ, Russel FG, Thien T, Lutterman JA, Smits P: Effects of tolbutamide on vascular ATP-sensitive potassium channels in humans. Comparison with literature data on glibenclamide and glimepiride. Horm Metab Res. 1996 Sep;28(9):512-6. [PubMed:8911989 ]
Lavoie EG, Kukulski F, Levesque SA, Lecka J, Sevigny J: Cloning and characterization of mouse nucleoside triphosphate diphosphohydrolase-3. Biochem Pharmacol. 2004 May 15;67(10):1917-26. [PubMed:15130768 ]
Banks FC, Knight GE, Calvert RC, Turmaine M, Thompson CS, Mikhailidis DP, Morgan RJ, Burnstock G: Smooth muscle and purinergic contraction of the human, rabbit, rat, and mouse testicular capsule. Biol Reprod. 2006 Mar;74(3):473-80. Epub 2005 Nov 9. [PubMed:16280417 ]

Enzymes

Enzyme Details

1. Inosine triphosphate pyrophosphatase

General function:: Involved in hydrolase activity
Specific function:: Pyrophosphatase that hydrolyzes the non-canonical purine nucleotides inosine triphosphate (ITP), deoxyinosine triphosphate (dITP) as well as 2'-deoxy-N-6-hydroxylaminopurine triposphate (dHAPTP) and xanthosine 5'-triphosphate (XTP) to their respective monophosphate derivatives. The enzyme does not distinguish between the deoxy- and ribose forms. Probably excludes non-canonical purines from RNA and DNA precursor pools, thus preventing their incorporation into RNA and DNA and avoiding chromosomal lesions.
Gene Name:: ITPA
Uniprot ID:: Q9BY32
Molecular weight:: 16833.23

Enzyme Details

2. 6-pyruvoyl tetrahydrobiopterin synthase

General function:: Involved in 6-pyruvoyltetrahydropterin synthase activity
Specific function:: Involved in the biosynthesis of tetrahydrobiopterin, an essential cofactor of aromatic amino acid hydroxylases. Catalyzes the transformation of 7,8-dihydroneopterin triphosphate into 6-pyruvoyl tetrahydropterin.
Gene Name:: PTS
Uniprot ID:: Q03393
Molecular weight:: 16385.63

Reactions

Dihydroneopterin triphosphate → Dyspropterin + Triphosphate	details
Dihydroneopterin triphosphate → Dyspropterin + Triphosphate	details
Dihydroneopterin triphosphate + Water → 6-Carboxy-5,6,7,8-tetrahydropterin + Acetaldehyde + Triphosphate	details

Enzyme Details

3. Cob(I)yrinic acid a,c-diamide adenosyltransferase, mitochondrial

General function:: Involved in ATP binding
Specific function:: Not Available
Gene Name:: MMAB
Uniprot ID:: Q96EY8
Molecular weight:: 27387.975

Reactions

Adenosine triphosphate + Cob(I)yrinate a,c diamide → Triphosphate + adenosylcob(III)yrinic acid a,c-diamide	details
Adenosine triphosphate + Cobinamide → Triphosphate + Adenosyl cobinamide	details
Cob(I)yrinate a,c diamide + Adenosine triphosphate → Adenosyl cobyrinic acid a,c diamide + Triphosphate	details
Adenosine triphosphate + Cobinamide → Triphosphate + Adenosyl cobinamide	details

Showing metabocard for Triphosphate (HMDB0003379)

MOL for HMDB0003379 (Triphosphate)

3D MOL for HMDB0003379 (Triphosphate)

3D SDF for HMDB0003379 (Triphosphate)

3D-SDF for HMDB0003379 (Triphosphate)

PDB for HMDB0003379 (Triphosphate)

3D PDB for HMDB0003379 (Triphosphate)

SMILES for HMDB0003379 (Triphosphate)

INCHI for HMDB0003379 (Triphosphate)

Structure for HMDB0003379 (Triphosphate)

3D Structure for HMDB0003379 (Triphosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions