Showing Compound Card for Phosphoric acid (CDB000049)

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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
Description
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
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
Predicted GC-MSPhosphoric acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
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 IDHMDB0002142
DrugBank IDDB09394
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
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

Enzyme Details
1. Polycystic kidney disease 2-like 1 protein
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
Enzyme Details
2. [Pyruvate dehydrogenase [acetyl-transferring]]-phosphatase 2, mitochondrial
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
Enzyme Details
3. [Pyruvate dehydrogenase [acetyl-transferring]]-phosphatase 1, mitochondrial
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