Bovine Metabolome Database: Showing metabocard for PPPi (BMDB0012282)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

1.0

Creation Date

2016-10-03 18:35:30 UTC

Update Date

2020-05-11 20:54:27 UTC

BMDB ID

BMDB0012282

Secondary Accession Numbers

BMDB12282

Metabolite Identification

Common Name

PPPi

Description

Triphosphate, also known as H5P3O10 or triphosphorsaeure, 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. Triphosphate is an extremely strong acidic compound (based on its pKa). Triphosphate exists in all living species, ranging from bacteria to humans.

Structure

MOL SDF PDB SMILES InChI

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

10380-08-2

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

Status

Expected but not Quantified

Origin

Endogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Solid

Experimental 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

Predicted 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	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Fibroblasts
Kidney
Neuron
Pancreas
Placenta
Platelet
Spleen

Pathways

Name	SMPDB/Pathwhiz	KEGG
Pterine Biosynthesis		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Fibroblasts	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Kidney	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Neuron	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Pancreas	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Placenta	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Platelet	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Spleen	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0003379

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

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. DNA polymerase beta

General function:: Replication, recombination and repair
Specific function:: Repair polymerase that plays a key role in base-excision repair. Has 5'-deoxyribose-5-phosphate lyase (dRP lyase) activity that removes the 5' sugar phosphate and also acts as a DNA polymerase that adds one nucleotide to the 3' end of the arising single-nucleotide gap. Conducts 'gap-filling' DNA synthesis in a stepwise distributive fashion rather than in a processive fashion as for other DNA polymerases (By similarity).
Gene Name:: POLB
Uniprot ID:: Q27958
Molecular weight:: 38267.0

Enzyme Details

2. Nucleoside diphosphate kinase B

General function:: Nucleotide transport and metabolism
Specific function:: Major role in the synthesis of nucleoside triphosphates other than ATP. The ATP gamma phosphate is transferred to the NDP beta phosphate via a ping-pong mechanism, using a phosphorylated active-site intermediate (By similarity). Negatively regulates Rho activity by interacting with AKAP13/LBC. Acts as a transcriptional activator of the MYC gene; binds DNA non-specifically. Binds to both single-stranded guanine- and cytosine-rich strands within the nuclease hypersensitive element (NHE) III(1) region of the MYC gene promoter. Does not bind to duplex NHE III(1). Has G-quadruplex (G4) DNA-binding activity, which is independent of its nucleotide-binding and kinase activity. Binds both folded and unfolded G4 with similar low nanomolar affinities. Stabilizes folded G4s regardless of whether they are prefolded or not (By similarity). Exhibits histidine protein kinase activity (PubMed:12486123).
Gene Name:: NME2
Uniprot ID:: Q3T0Q4
Molecular weight:: 17316.0

Showing metabocard for PPPi (BMDB0012282)

Structure for BMDB0012282 (PPPi)

Enzymes