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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-02-21 17:15:42 UTC
HMDB IDHMDB0001443
Secondary Accession Numbers
  • HMDB01443
Metabolite Identification
Common NamePhosphite
DescriptionThe phosphite ion (PO3) is a polyatomic ion with a phosphorus central atom. Its geometry is tetrahedral. Many phosphite salts, such as ammonium phosphite, are highly water soluble. Also organophosphorus compounds with the formula P(OR)3. The conjugate acid of the phosphite anion is phosphorous acid (H3PO3). Other names for this acid are orthophosphorous acid and dihydroxyphosphine oxide. H3PO3 is also sometimes referred to as phosphorus trihydroxide and trihydroxyphosphine, though these names are misleading. Phosphorous acid is a diprotic acid, since the hydrogen bonded directly to the central phosphorus atom is not ionizable. Thus, a more logical chemical formula for phosphorous acid is HPO(OH)2, since three hydroxy groups are not actually present on the acid. The acid can be synthesized hy treatment of a carboxylic acid, alcohol, or most practically water, with phosphorus tribromide or more commonly phosphorus trichloride.
Structure
Data?1676999742
Synonyms
ValueSource
[p(OH)3]ChEBI
H3PO3ChEBI
p(OH)3ChEBI
Phosphorige saeureChEBI
PhosphiteChEBI
Phosphorus trihydroxideMeSH, HMDB
Phosphonic acidMeSH, HMDB
Dihydroxyphosphine oxideMeSH, HMDB
Chemical FormulaH3O3P
Average Molecular Weight81.995
Monoisotopic Molecular Weight81.981980955
IUPAC Namephosphorous acid
Traditional Namephosphorous acid
CAS Registry Number14901-63-4
SMILES
OP(O)O
InChI Identifier
InChI=1S/H3O3P/c1-4(2)3/h1-3H
InChI KeyOJMIONKXNSYLSR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as non-metal phosphites. These are inorganic non-metallic compounds containing a phosphite as its largest oxoanion.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassNon-metal oxoanionic compounds
Sub ClassNon-metal phosphites
Direct ParentNon-metal phosphites
Alternative ParentsNot Available
Substituents
  • Non-metal phosphite
Molecular FrameworkNot Available
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-1.3ChemAxon
pKa (Strongest Acidic)17.92ChemAxon
pKa (Strongest Basic)-1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area60.69 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity14.53 m³·mol⁻¹ChemAxon
Polarizability5.17 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+122.38832859911
AllCCS[M-H]-138.51832859911
DeepCCS[M+H]+114.24330932474
DeepCCS[M-H]-112.43430932474
DeepCCS[M-2H]-147.70330932474
DeepCCS[M+Na]+121.41430932474
AllCCS[M+H]+122.432859911
AllCCS[M+H-H2O]+118.032859911
AllCCS[M+NH4]+126.532859911
AllCCS[M+Na]+127.732859911
AllCCS[M-H]-138.532859911
AllCCS[M+Na-2H]-145.332859911
AllCCS[M+HCOO]-152.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PhosphiteOP(O)O1976.9Standard polar33892256
PhosphiteOP(O)O849.7Standard non polar33892256
PhosphiteOP(O)O804.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Phosphite,1TMS,isomer #1C[Si](C)(C)OP(O)O955.1Semi standard non polar33892256
Phosphite,1TMS,isomer #1C[Si](C)(C)OP(O)O858.7Standard non polar33892256
Phosphite,1TMS,isomer #1C[Si](C)(C)OP(O)O1340.4Standard polar33892256
Phosphite,2TMS,isomer #1C[Si](C)(C)OP(O)O[Si](C)(C)C1100.8Semi standard non polar33892256
Phosphite,2TMS,isomer #1C[Si](C)(C)OP(O)O[Si](C)(C)C993.4Standard non polar33892256
Phosphite,2TMS,isomer #1C[Si](C)(C)OP(O)O[Si](C)(C)C1117.2Standard polar33892256
Phosphite,3TMS,isomer #1C[Si](C)(C)OP(O[Si](C)(C)C)O[Si](C)(C)C1254.7Semi standard non polar33892256
Phosphite,3TMS,isomer #1C[Si](C)(C)OP(O[Si](C)(C)C)O[Si](C)(C)C1116.5Standard non polar33892256
Phosphite,3TMS,isomer #1C[Si](C)(C)OP(O[Si](C)(C)C)O[Si](C)(C)C958.8Standard polar33892256
Phosphite,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(O)O1240.1Semi standard non polar33892256
Phosphite,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(O)O1049.2Standard non polar33892256
Phosphite,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(O)O1478.0Standard polar33892256
Phosphite,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(O)O[Si](C)(C)C(C)(C)C1564.9Semi standard non polar33892256
Phosphite,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(O)O[Si](C)(C)C(C)(C)C1393.0Standard non polar33892256
Phosphite,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(O)O[Si](C)(C)C(C)(C)C1414.7Standard polar33892256
Phosphite,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1856.6Semi standard non polar33892256
Phosphite,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1751.1Standard non polar33892256
Phosphite,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1464.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Phosphite GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphite 10V, Positive-QTOFsplash10-001i-9000000000-d63cea791c91f32cd3992016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphite 20V, Positive-QTOFsplash10-001i-9000000000-10e005a1ac676bbe26fd2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphite 40V, Positive-QTOFsplash10-01q9-9000000000-728f07a03885884d34702016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphite 10V, Negative-QTOFsplash10-001i-9000000000-c9ef4bd03969478fa7c42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphite 20V, Negative-QTOFsplash10-03di-9000000000-659b5df2b4d0d05034d42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphite 40V, Negative-QTOFsplash10-03di-9000000000-e0b8d6780f606f7862bc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphite 10V, Positive-QTOFsplash10-001i-9000000000-2217559fc003c12425d52021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphite 20V, Positive-QTOFsplash10-01q9-9000000000-cc5b88e673bf4ebe057e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphite 40V, Positive-QTOFsplash10-03di-9000000000-9e391185195582f0b2c12021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphite 10V, Negative-QTOFsplash10-001i-9000000000-f4e2d26d69c87164f4452021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphite 20V, Negative-QTOFsplash10-01q9-9000000000-f159e5e2dcf623faef982021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphite 40V, Negative-QTOFsplash10-03di-9000000000-3d002249aad3025573b52021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot 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
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID97036
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPhosphite ester
METLIN IDNot Available
PubChem Compound107909
PDB IDNot Available
ChEBI ID36361
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General ReferencesNot Available

Enzymes

General function:
Involved in catalytic activity
Specific function:
Not Available
Gene Name:
GSS
Uniprot ID:
P48637
Molecular weight:
52384.325