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Showing Compound Phosphoric acid (FDB013380)

Record Information
Version1.0
Creation date2010-04-08 22:10:41 UTC
Update date2024-11-29 22:28:11 UTC
Primary IDFDB013380
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePhosphoric acid
DescriptionPhosphoric acid or free phosphate, also known as H3PO4, 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. Phosphate is a moderately acidic compound (based on its pKa). When phosphorous pentoxide is dissolved in water it produces phosphoric acid. Phosphoric acid is a colorless, odorless phosphorus-containing inorganic acid with a bland taste. Phosphate, in the form of phosphoric acid, phosphate ions (H2PO4 or HPO4 – at neutral pH) or various salts of phosphate, exists in all living species, ranging from bacteria to plants to humans. Free orthophosphate anions can be released by the hydrolysis of the phosphoanhydride bonds in ATP or ADP. These phosphorylation and dephosphorylation reactions are the immediate storage and source of energy for many metabolic processes. ATP and ADP are often referred to as high-energy phosphates. An important occurrence of phosphates in biological systems is as the structural material of bone and teeth. These structures are made of crystalline calcium phosphate in the form of hydroxyapatite. Vitamin D, which helps stimulate bone growth and stability, stimulates phosphate absorption, an effect reported to precede its action on calcium ion transport. Phosphate supplementation of the diet of rodents has been shown to lead to reduction in the incidence of dental caries and different phosphates have different powers in reducing the cariogenic potential of the carbohydrates in a diet. Food-grade phosphoric acid (additive E338) is used to acidify foods and beverages such as various colas and jams, providing a tangy or sour taste. Soft drinks containing phosphoric acid, including Coca-Cola, are sometimes called phosphate sodas or phosphates. Phosphoric acid also has the potential to contribute to the formation of kidney stones, especially in those who have had kidney stones previously (PMID:25364887). Phosphate, in the form of phosphoric acid, is one of the simple acids found in cannabis plant (PMID: 6991645).
CAS Number7664-38-2
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaH3O4P
IUPAC namephosphoric acid
InChI IdentifierInChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)
InChI KeyNBIIXXVUZAFLBC-UHFFFAOYSA-N
Isomeric SMILESOP(O)(O)=O
Average Molecular Weight97.9952
Monoisotopic Molecular Weight97.976895096
Classification
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.
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
Physiological effect

Health effect:

Disposition

Route of exposure:

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Process

Naturally occurring process:

Role

Environmental role:

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Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSPhosphoric acid, 3 TMS, GC-MS Spectrumsplash10-0002-0794000000-6c866e626b9356994d46Spectrum
GC-MSPhosphoric acid, non-derivatized, GC-MS Spectrumsplash10-0002-0394000000-3a469377821d88bd699fSpectrum
GC-MSPhosphoric acid, non-derivatized, GC-MS Spectrumsplash10-0002-0794000000-6c866e626b9356994d46Spectrum
GC-MSPhosphoric acid, non-derivatized, GC-MS Spectrumsplash10-000t-0972000000-2ddd7182426dbace5342Spectrum
Predicted GC-MSPhosphoric acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9000000000-1805c2208b5ff15a75b1Spectrum
Predicted GC-MSPhosphoric acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, N/A (Annotated)splash10-000t-9000000000-0e85f764ac98e89497592012-07-25View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, N/A (Annotated)splash10-001i-9000000000-869a362083996a0cec772012-07-25View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, N/A (Annotated)splash10-03di-9000000000-801101cccfd6c25271d42012-07-25View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 10V, positivesplash10-0002-9000000000-6f386712e664a4b37a0f2020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 20V, positivesplash10-0002-9000000000-94c04c712e24776fb3332020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 40V, positivesplash10-0002-9000000000-9cc1283f5af78eb261242020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-0002-9000000000-c1da993c0996e8d608302020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 35V, negativesplash10-002b-9000000000-ccb36e7b3439fcc253132020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 10V, negativesplash10-004i-9000000000-e618cbd5a94aa5860a292020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 20V, negativesplash10-004i-9000000000-b7f0efd9272b1a27eac42020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 40V, negativesplash10-004i-9000000000-8cadeed88c84e8c2b6c22020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 6V, negativesplash10-014i-9000000000-093cd2a2a662118d84322020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 6V, negativesplash10-004i-9000000000-46d4cee1b5ac630ba9b82020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 1V, negativesplash10-0006-0090000000-40333890e636692e79702020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 2V, negativesplash10-0006-0190000000-52fa21c93ab4c97f8df22020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 3V, negativesplash10-0006-0490000000-32e316211facaa3d3bb22020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 4V, negativesplash10-0005-0960000000-bd7aaa47a8ffd82012d32020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 5V, negativesplash10-0002-0920000000-463d7b1bf72bcc10126f2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 6V, negativesplash10-0002-0910000000-3c9c666ac95b68e432242020-07-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-12a5e23d24cd494e99c12016-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-91e06ca38117aabdb14c2016-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000t-9000000000-19b1c041aa5e2adcc3e62016-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-e56eecd6724dfbf741602016-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-0a46ba32971030356ac52016-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-3a53d27e23b39429d0922016-09-14View Spectrum
NMRNot Available
ChemSpider ID979
ChEMBL IDCHEMBL1187
KEGG Compound IDC00009
Pubchem Compound ID1004
Pubchem Substance IDNot Available
ChEBI ID26078
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB02142
CRC / DFC (Dictionary of Food Compounds) IDHTV82-A:HTV82-A
EAFUS ID3033
Dr. Duke IDPHOSPHORIC-ACID
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1033561
SuperScent IDNot Available
Wikipedia IDPhosphoric_acid
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / Bioactivities
Enzymes
Pathways
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).