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Record Information
Version1.0
Creation Date2014-10-02 18:55:54 UTC
Update Date2016-11-09 01:09:14 UTC
Accession NumberCHEM003915
Identification
Common NamePyrophosphate
ClassSmall Molecule
DescriptionIn chemistry, the anion, the salts, and the esters of pyrophosphoric acid are called pyrophosphates. The anion is abbreviated PPi and is formed by the hydrolysis of ATP into AMP in cells. This hydrolysis is called pyrophosphorolysis. The pyrophosphate anion has the structure P2O74-, and is an acid anhydride of phosphate. It is unstable in aqueous solution and rapidly hydrolyzes into inorganic phosphate.
Contaminant Sources
  • FooDB Chemicals
  • HMDB Contaminants - Urine
  • T3DB toxins
Contaminant Type
  • Animal Toxin
  • Metabolite
  • Natural Compound
Chemical Structure
Thumb
Synonyms
ValueSource
[(HO)2P(O)OP(O)(OH)2]ChEBI
Acide diphosphoriqueChEBI
DiphosphorsaeureChEBI
H4P2O7ChEBI
Pyrophosphoric acidChEBI
PyrophosphorsaeureChEBI
Diphosphoric acidKegg
PPiKegg
DiphosphateGenerator
PYROphosphATEChEBI
Na4p2O7MeSH, HMDB
PPi CPDMeSH, HMDB
Chemical FormulaO7P2
Average Molecular Mass173.943 g/mol
Monoisotopic Mass173.912 g/mol
CAS Registry Number14000-31-8
IUPAC Name(phosphonooxy)phosphonic acid
Traditional Namepyrophosphoric acid
SMILES[O-]P([O-])(=O)OP([O-])([O-])=O
InChI IdentifierInChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-4
InChI KeyXPPKVPWEQAFLFU-UHFFFAOYSA-J
Chemical Taxonomy
Description belongs to the class of inorganic compounds known as non-metal pyrophosphates. These are inorganic non-metallic compounds containing a pyrophosphate as its largest oxoanion.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassNon-metal oxoanionic compounds
Sub ClassNon-metal pyrophosphates
Direct ParentNon-metal pyrophosphates
Alternative Parents
Substituents
  • Non-metal pyrophosphate
  • Inorganic oxide
Molecular FrameworkNot Available
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginEndogenous
Cellular Locations
  • Cytoplasm
  • Endoplasmic reticulum
  • Mitochondria
  • Nucleus
  • Peroxisome
Biofluid LocationsNot Available
Tissue Locations
  • Epidermis
  • Fibroblasts
  • Intestine
  • Neuron
  • Platelet
  • Prostate
  • Skeletal Muscle
  • Testes
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateSolid
AppearanceWhite powder.
Experimental Properties
PropertyValue
Melting Point61 °C
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
logP-1.4ChemAxon
pKa (Strongest Acidic)1.7ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area124.29 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity25.52 m³·mol⁻¹ChemAxon
Polarizability10.28 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSsplash10-0002-9200000000-47d5c2340766aaf36e95View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOFsplash10-0002-0972000000-a80f120dd426991d6effView in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOFsplash10-0udi-0741900000-9c5b3c334561dd282116View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOFsplash10-03di-0920000000-a5ad76aa129d898d71f8View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOFsplash10-03di-0910000000-531d3e19493dc29d6e5cView in MoNA
GC-MSGC-MS Spectrum - GC-MS (4 TMS)splash10-0udi-0320900000-0abbcb28a43d7e24fe81View in MoNA
GC-MSGC-MS Spectrum - GC-MSsplash10-0udi-0320900000-0abbcb28a43d7e24fe81View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-004j-5900000000-6633d5123eb37c266247View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-0002-9000000000-1274b83242b279e9dac7View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-001i-9000000000-69bc4c795fec87fef4b8View in MoNA
LC-MS/MSLC-MS/MS Spectrum - QqQ 1V, negativesplash10-0udi-0009000000-0d7e21d878a866bb58ceView in MoNA
LC-MS/MSLC-MS/MS Spectrum - QqQ 2V, negativesplash10-0a4i-0009000000-886725ef1e6e856bba4eView in MoNA
LC-MS/MSLC-MS/MS Spectrum - QqQ 3V, negativesplash10-0udi-0009000000-6ea52df356fc0219aae7View in MoNA
LC-MS/MSLC-MS/MS Spectrum - QqQ 4V, negativesplash10-0udi-0009000000-bb05c17fd2d302e48d47View in MoNA
LC-MS/MSLC-MS/MS Spectrum - QqQ 5V, negativesplash10-0udi-0109000000-884206603f4eb302c100View in MoNA
LC-MS/MSLC-MS/MS Spectrum - QqQ 6V, negativesplash10-0udi-0109000000-f6479c3c70cf1da434a7View in MoNA
LC-MS/MSLC-MS/MS Spectrum - QqQ 7V, negativesplash10-0udi-0219000000-8c9d253d3347c2b2a7b1View in MoNA
LC-MS/MSLC-MS/MS Spectrum - QqQ 8V, negativesplash10-0ufr-0529000000-40db63b6f9bc6df64259View in MoNA
LC-MS/MSLC-MS/MS Spectrum - QqQ 9V, negativesplash10-0a6r-0938000000-128abea42399dbbd6b73View in MoNA
LC-MS/MSLC-MS/MS Spectrum - QqQ 10V, negativesplash10-004i-0923000000-bf96528807a30d13e941View in MoNA
LC-MS/MSLC-MS/MS Spectrum - QqQ 11V, negativesplash10-004i-0922000000-7ba3aaba52e7bda31d59View in MoNA
LC-MS/MSLC-MS/MS Spectrum - QqQ 12V, negativesplash10-004i-0911000000-729a221aabae27701a80View in MoNA
LC-MS/MSLC-MS/MS Spectrum - QqQ 13V, negativesplash10-004i-0910000000-2fc64e199062885202b2View in MoNA
LC-MS/MSLC-MS/MS Spectrum - QqQ 14V, negativesplash10-004i-0910000000-0d1641e2522b985110a8View in MoNA
LC-MS/MSLC-MS/MS Spectrum - QqQ 15V, negativesplash10-004i-0910000000-fca1eea6589ac6828b32View in MoNA
LC-MS/MSLC-MS/MS Spectrum - QqQ 16V, negativesplash10-004i-0900000000-6fae5d4a6887e1ace201View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004j-4900000000-fab623ebd43ab1452b9fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9400000000-b2565f0d436385569cffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000t-9300000000-ac978f84efc222da7b43View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-21c64963e1ff18b360e1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9700000000-54e41043f009fe6db86cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-2a5f69c16aa671275a62View in MoNA
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsChronically high levels of pyrophosphate are associated with Hypophosphatasia.
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDB04160
HMDB IDHMDB0155221
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDC00019561
BiGG IDNot Available
BioCyc IDPPI
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkPyrophosphate
Chemspider IDNot Available
ChEBI ID29888
PubChem Compound ID1023
Kegg Compound IDC00013
YMDB IDYMDB00219
ECMDB IDECMDB04142
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=6291941