Showing metabocard for Phosphoroselenoic acid (BMDB0003840)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
Record Information
Version1.0
Creation Date2016-09-30 23:06:16 UTC
Update Date2020-05-21 16:26:51 UTC
BMDB IDBMDB0003840
Secondary Accession Numbers
  • BMDB03840
Metabolite Identification
Common NamePhosphoroselenoic acid
DescriptionPhosphoroselenoic acid , also known as phosphoroselenoic acid or phosphoroselenoic acid, belongs to the class of inorganic compounds known as non-metal phosphoroselenoic acids. These are inorganic compounds in which the largest oxoanion is phosphoroselenoic acid, and in which the heaviest atom not in an oxoanion is a non-metal element. Phosphoroselenoic acid is possibly soluble (in water) and an extremely strong acidic compound (based on its pKa). Phosphoroselenoic acid exists in all living organisms, ranging from bacteria to humans. Phosphoroselenoic acid can be biosynthesized from hydrogen selenide; which is mediated by the enzyme selenide, water dikinase 2. In cattle, phosphoroselenoic acid is involved in the metabolic pathway called the selenoamino acid metabolism pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
[p(OH)3Se]ChEBI
SelenophosphateChEBI
Selenophosphoric acidGenerator
PhosphoroselenoateGenerator
Monoselenophosphoric acidHMDB
SePO3HMDB
TrihydroxidoselenidophosphorusHMDB
Chemical FormulaH3O3PSe
Average Molecular Weight160.96
Monoisotopic Molecular Weight161.898502302
IUPAC Namehydroxy(selanylidene)phosphonous acid
Traditional Nameselenophosphoric acid
CAS Registry Number25758-66-1
SMILES
OP(O)(O)=[Se]
InChI Identifier
InChI=1S/H3O3PSe/c1-4(2,3)5/h(H3,1,2,3,5)
InChI KeyJRPHGDYSKGJTKZ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of inorganic compounds known as non-metal selenophosphates. These are inorganic compounds in which the largest oxoanion is selenophosphate, and in which the heaviest atom not in an oxoanion is a non-metal element.
KingdomInorganic compounds
Super ClassMixed metal/non-metal compounds
ClassOther mixed metal/non-metal oxoanionic compounds
Sub ClassNon-metal selenophosphates
Direct ParentNon-metal selenophosphates
Alternative ParentsNot Available
Substituents
  • Non-metal selenophosphate
Molecular FrameworkNot Available
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cytoplasm
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-1.1ChemAxon
pKa (Strongest Acidic)-6.3ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area60.69 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity26.32 m³·mol⁻¹ChemAxon
Polarizability7.23 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-08fr-1900000000-8bbadba0caff6a2e9bfcView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-1900000000-7c4cc2e6d42e57db69e1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9400000000-26abcaf5c7c97fc49c19View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-3900000000-93b2ddc3ff356009e71cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-7a29d9af6cc1eab8dbe9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-7a29d9af6cc1eab8dbe9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-0900000000-7a29d9af6cc1eab8dbe9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-1f4443872a69e75b6bdbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0900000000-080a642c7d3be639b5e4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-1900000000-3869630825a1dc7ee071View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-dc2cdaa153ba7c67cfd0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0900000000-c3c8ecde54e023841cfcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-2900000000-6b17f7962c7285173eb8View in MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0006407
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023234
KNApSAcK IDNot Available
Chemspider ID1061
KEGG Compound IDC05172
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound1092
PDB IDNot Available
ChEBI ID29269
References
Synthesis ReferenceEphraim, F.; Majler, E. Selenophosphates. Berichte der Deutschen Chemischen Gesellschaft (1910), 43 277-85.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

Enzyme Details
1. Selenide, water dikinase 1
General function:
Amino acid transport and metabolism
Specific function:
Synthesizes selenophosphate from selenide and ATP.
Gene Name:
SEPHS1
Uniprot ID:
Q0VC82
Molecular weight:
42881.0
Reactions
Adenosine triphosphate + Hydrogen selenide + Water → Adenosine monophosphate + Phosphoroselenoic acid + Hydrogen phosphatedetails