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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2018-05-17 00:42:56 UTC
HMDB IDHMDB0000973
Secondary Accession Numbers
  • HMDB00973
Metabolite Identification
Common NameHydrogen phosphate
DescriptionThe phosphate ion is a polyatomic ion with the empirical formula PO4H and a molecular mass of 94.97 daltons; it consists of one central phosphorus atom surrounded by four identical oxygen atoms in a tetrahedral arrangement. It is a hypervalent molecule (the phosphorus atom has 10 electrons in its valence shell). A phosphate, in inorganic chemistry, is a salt of phosphoric acid. Phosphates are also important in biochemistry and biogeochemistry. In agriculture phosphate refers to one of the three primary plant nutrients, and it is a component of fertilizers. In ecological terms, because of its important role in biological systems, phosphate is a highly sought after resource. Consequently, it is often a limiting reagent in environments, and its availability may govern the rate of growth of organisms. Addition of high levels of phosphate to environments and to micro-environments in which it is typically rare can have significant ecological consequences. In the context of pollution, phosphates are a principal component of total dissolved solids, a major indicator of water quality.
Structure
Thumb
Synonyms
ValueSource
[po(OH)3]ChEBI
Acide phosphoriqueChEBI
Acidum phosphoricumChEBI
H3PO4ChEBI
Orthophosphoric acidChEBI
PhosphateChEBI
PhosphorsaeureloesungenChEBI
PhosphorsaeureChEBI
OrthophosphateGenerator
Diphosphate tetrasodiumHMDB
MarphosHMDB
NFBHMDB
ortho- Phosphoric acidHMDB
Phosphoric acid (acd/name 4.0)HMDB
Sodium pyrophosphateHMDB
Sodium pyrophosphate decahydrateHMDB
Sodium pyrophosphate decahydrate biochemicaHMDB
SonacHMDB
Tetra-sodium pyrophosphateHMDB
Tetrasodium pyrophosphate 10-hydrateHMDB
Tetrasodium pyrophosphate decahydrateHMDB
White phosphoric acidHMDB
K-EtchantMeSH
Uni-etchMeSH
Concise etchantMeSH
Chemical FormulaH3O4P
Average Molecular Weight97.9952
Monoisotopic Molecular Weight97.976895096
IUPAC Namephosphoric acid
Traditional Namephosphoric acid
CAS Registry Number14066-19-4
SMILES
OP(O)(O)=O
InChI Identifier
InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)
InChI KeyNBIIXXVUZAFLBC-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound 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.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassNon-metal oxoanionic compounds
Sub ClassNon-metal phosphates
Direct ParentNon-metal phosphates
Alternative Parents
Substituents
  • Non-metal phosphate
  • Inorganic oxide
Molecular FrameworkNot Available
External Descriptors
Ontology
Disposition

Source:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1ChemAxon
pKa (Strongest Acidic)1.8ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area77.76 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity14.65 m³·mol⁻¹ChemAxon
Polarizability5.81 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-MS (3 TMS)splash10-0002-0794000000-6c866e626b9356994d46View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-0394000000-3a469377821d88bd699fView in MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-0002-0794000000-6c866e626b9356994d46View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-000t-0972000000-2ddd7182426dbace5342View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9000000000-1805c2208b5ff15a75b1View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, N/A (Annotated)splash10-000t-9000000000-0e85f764ac98e8949759View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, N/A (Annotated)splash10-001i-9000000000-869a362083996a0cec77View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, N/A (Annotated)splash10-03di-9000000000-801101cccfd6c25271d4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-12a5e23d24cd494e99c1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-91e06ca38117aabdb14cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000t-9000000000-19b1c041aa5e2adcc3e6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-e56eecd6724dfbf74160View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-0a46ba32971030356ac5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-3a53d27e23b39429d092View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013380
KNApSAcK IDC00007408
Chemspider ID979
KEGG Compound IDC00009
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPhosphoric_Acid
METLIN IDNot Available
PubChem Compound1004
PDB IDNot Available
ChEBI ID26078
References
Synthesis ReferenceRosso, Janina A.; Rodriguez Nieto, Felipe J.; Gonzalez, Monica C.; Martire, Daniel O. Reactions of phosphate radicals with substituted benzenes. Journal of Photochemistry and Photobiology, A: Chemistry (1998), 116(1), 21-25.
Material Safety Data Sheet (MSDS)Download (PDF)
General ReferencesNot Available

Enzymes

General function:
Involved in ATP binding
Specific function:
Inhibits the mitochondrial pyruvate dehydrogenase complex by phosphorylation of the E1 alpha subunit, thus contributing to the regulation of glucose metabolism
Gene Name:
PDK1
Uniprot ID:
Q15118
Molecular weight:
49243.8
General function:
Involved in ATP binding
Specific function:
Inhibits the mitochondrial pyruvate dehydrogenase complex by phosphorylation of the E1 alpha subunit, thus contributing to the regulation of glucose metabolism
Gene Name:
PDK3
Uniprot ID:
Q15120
Molecular weight:
46938.5
General function:
Involved in catalytic activity
Specific function:
Catalyzes the dephosphorylation and concomitant reactivation of the alpha subunit of the E1 component of the pyruvate dehydrogenase complex (By similarity).
Gene Name:
PDP2
Uniprot ID:
Q9P2J9
Molecular weight:
59977.46
General function:
Involved in catalytic activity
Specific function:
Catalyzes the dephosphorylation and concomitant reactivation of the alpha subunit of the E1 component of the pyruvate dehydrogenase complex (By similarity).
Gene Name:
PDP1
Uniprot ID:
Q9P0J1
Molecular weight:
63694.735
General function:
Involved in ATP binding
Specific function:
Not Available
Gene Name:
PDK4
Uniprot ID:
A4D1H4
Molecular weight:
46468.8