Record Information
Version1.0
Created at2020-03-18 23:22:54 UTC
Updated at2020-12-07 19:07:00 UTC
CannabisDB IDCDB000049
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common 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 ).
Structure
Thumb
Synonyms
ValueSource
[PO(OH)3]ChEBI
Acide phosphoriqueChEBI
Acidum phosphoricumChEBI
H3PO4ChEBI
Orthophosphoric acidChEBI
PhosphorsaeureloesungenChEBI
PhosphorsaeureChEBI
Phosphoric acidKegg
OrthophosphateGenerator
PhosphateChEBI
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, HMDB
Uni-etchMeSH, HMDB
Concise etchantMeSH, HMDB
CondactMeSH, HMDB
Hydrogen phosphoric acidGenerator
Dihydrogen phosphateHMDB
Hydrogen phosphateHMDB
Chemical FormulaH3O4P
Average Molecular Weight98.0
Monoisotopic Molecular Weight97.9769
IUPAC Namephosphoric acid
Traditional Namephosphoric acid
CAS Registry Number1339-32-8
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
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:

Source:

Biological location:

Role

Environmental role:

Industrial application:

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point40–42.4 °CWikipedia
Boiling Point212 °CWikipedia
Water Solubility1000 mg/mLMERCK INDEX (1996)
logP0.0Wikipedia
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
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
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, N/A (Annotated)splash10-000t-9000000000-0e85f764ac98e8949759Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, N/A (Annotated)splash10-001i-9000000000-869a362083996a0cec77Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, N/A (Annotated)splash10-03di-9000000000-801101cccfd6c25271d4Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 10V, positivesplash10-0002-9000000000-6f386712e664a4b37a0fSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 20V, positivesplash10-0002-9000000000-94c04c712e24776fb333Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 40V, positivesplash10-0002-9000000000-9cc1283f5af78eb26124Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-0002-9000000000-c1da993c0996e8d60830Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 35V, negativesplash10-002b-9000000000-ccb36e7b3439fcc25313Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 10V, negativesplash10-004i-9000000000-e618cbd5a94aa5860a29Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 20V, negativesplash10-004i-9000000000-b7f0efd9272b1a27eac4Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 40V, negativesplash10-004i-9000000000-8cadeed88c84e8c2b6c2Spectrum
MS/MSLC-MS/MS Spectrum - n/a 6V, negativesplash10-014i-9000000000-093cd2a2a662118d8432Spectrum
MS/MSLC-MS/MS Spectrum - n/a 6V, negativesplash10-004i-9000000000-46d4cee1b5ac630ba9b8Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 1V, negativesplash10-0006-0090000000-40333890e636692e7970Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 2V, negativesplash10-0006-0190000000-52fa21c93ab4c97f8df2Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 3V, negativesplash10-0006-0490000000-32e316211facaa3d3bb2Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 4V, negativesplash10-0005-0960000000-bd7aaa47a8ffd82012d3Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 5V, negativesplash10-0002-0920000000-463d7b1bf72bcc10126fSpectrum
MS/MSLC-MS/MS Spectrum - QqQ 6V, negativesplash10-0002-0910000000-3c9c666ac95b68e43224Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-12a5e23d24cd494e99c1Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-91e06ca38117aabdb14cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000t-9000000000-19b1c041aa5e2adcc3e6Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-e56eecd6724dfbf74160Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-0a46ba32971030356ac5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-3a53d27e23b39429d092Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
Enzymes
Protein NameGene NameLocusUniprot IDDetails
Polycystic kidney disease 2-like 1 proteinPKD2L110q24Q9P0L9 details
[Pyruvate dehydrogenase [acetyl-transferring]]-phosphatase 2, mitochondrialPDP216q22.1Q9P2J9 details
[Pyruvate dehydrogenase [acetyl-transferring]]-phosphatase 1, mitochondrialPDP18q22.1Q9P0J1 details
TransportersNot Available
Metal Bindings
Protein NameGene NameLocusUniprot IDDetails
Polycystic kidney disease 2-like 1 proteinPKD2L110q24Q9P0L9 details
[Pyruvate dehydrogenase [acetyl-transferring]]-phosphatase 2, mitochondrialPDP216q22.1Q9P2J9 details
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0000973
DrugBank IDDB09394
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013380
KNApSAcK IDC00007408
Chemspider IDNot Available
KEGG Compound IDC00009
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPhosphoric_Acid
METLIN IDNot Available
PubChem Compound1004
PDB IDNot Available
ChEBI ID26078
References
General References
  1. Turner CE, Elsohly MA, Boeren EG: Constituents of Cannabis sativa L. XVII. A review of the natural constituents. J Nat Prod. 1980 Mar-Apr;43(2):169-234. doi: 10.1021/np50008a001. [PubMed:6991645 ]
  2. Qaseem A, Dallas P, Forciea MA, Starkey M, Denberg TD: Dietary and pharmacologic management to prevent recurrent nephrolithiasis in adults: a clinical practice guideline from the American College of Physicians. Ann Intern Med. 2014 Nov 4;161(9):659-67. doi: 10.7326/M13-2908. [PubMed:25364887 ]

Enzymes

General function:
Involved in calcium ion binding
Specific function:
May function as a subunit of an ion channel and act as a transducer of calcium-mediated signaling
Gene Name:
PKD2L1
Uniprot ID:
Q9P0L9
Molecular weight:
91981.2
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