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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

enzymes (1) Show 1 protein

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2023-02-21 17:15:42 UTC

HMDB ID

HMDB0001443

Secondary Accession Numbers

HMDB01443

Metabolite Identification

Common Name

Phosphite

Description

The 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View Stereo Labels

Synonyms

Value	Source
[p(OH)3]	ChEBI
H3PO3	ChEBI
p(OH)3	ChEBI
Phosphorige saeure	ChEBI
Phosphite	ChEBI
Phosphorus trihydroxide	MeSH, HMDB
Phosphonic acid	MeSH, HMDB
Dihydroxyphosphine oxide	MeSH, HMDB

Chemical Formula

H₃O₃P

Average Molecular Weight

81.995

Monoisotopic Molecular Weight

81.981980955

IUPAC Name

phosphorous acid

Traditional Name

phosphorous acid

CAS Registry Number

14901-63-4

SMILES

OP(O)O

InChI Identifier

InChI=1S/H3O3P/c1-4(2)3/h1-3H

InChI Key

OJMIONKXNSYLSR-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.

Kingdom

Inorganic compounds

Super Class

Homogeneous non-metal compounds

Class

Non-metal oxoanionic compounds

Sub Class

Non-metal phosphites

Direct Parent

Non-metal phosphites

Alternative Parents

Not Available

Substituents

Non-metal phosphite

Molecular Framework

Not Available

External Descriptors

phosphorus oxoacid (CHEBI:36361 )

Ontology

Not Available

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.3	ChemAxon
pKa (Strongest Acidic)	17.92	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	14.53 m³·mol⁻¹	ChemAxon
Polarizability	5.17 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	122.388	32859911
AllCCS	[M-H]-	138.518	32859911
DeepCCS	[M+H]+	114.243	30932474
DeepCCS	[M-H]-	112.434	30932474
DeepCCS	[M-2H]-	147.703	30932474
DeepCCS	[M+Na]+	121.414	30932474
AllCCS	[M+H]+	122.4	32859911
AllCCS	[M+H-H2O]+	118.0	32859911
AllCCS	[M+NH4]+	126.5	32859911
AllCCS	[M+Na]+	127.7	32859911
AllCCS	[M-H]-	138.5	32859911
AllCCS	[M+Na-2H]-	145.3	32859911
AllCCS	[M+HCOO]-	152.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phosphite	OP(O)O	1976.9	Standard polar	33892256
Phosphite	OP(O)O	849.7	Standard non polar	33892256
Phosphite	OP(O)O	804.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Phosphite,1TMS,isomer #1	C[Si](C)(C)OP(O)O	955.1	Semi standard non polar	33892256
Phosphite,1TMS,isomer #1	C[Si](C)(C)OP(O)O	858.7	Standard non polar	33892256
Phosphite,1TMS,isomer #1	C[Si](C)(C)OP(O)O	1340.4	Standard polar	33892256
Phosphite,2TMS,isomer #1	C[Si](C)(C)OP(O)O[Si](C)(C)C	1100.8	Semi standard non polar	33892256
Phosphite,2TMS,isomer #1	C[Si](C)(C)OP(O)O[Si](C)(C)C	993.4	Standard non polar	33892256
Phosphite,2TMS,isomer #1	C[Si](C)(C)OP(O)O[Si](C)(C)C	1117.2	Standard polar	33892256
Phosphite,3TMS,isomer #1	C[Si](C)(C)OP(O[Si](C)(C)C)O[Si](C)(C)C	1254.7	Semi standard non polar	33892256
Phosphite,3TMS,isomer #1	C[Si](C)(C)OP(O[Si](C)(C)C)O[Si](C)(C)C	1116.5	Standard non polar	33892256
Phosphite,3TMS,isomer #1	C[Si](C)(C)OP(O[Si](C)(C)C)O[Si](C)(C)C	958.8	Standard polar	33892256
Phosphite,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(O)O	1240.1	Semi standard non polar	33892256
Phosphite,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(O)O	1049.2	Standard non polar	33892256
Phosphite,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(O)O	1478.0	Standard polar	33892256
Phosphite,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(O)O[Si](C)(C)C(C)(C)C	1564.9	Semi standard non polar	33892256
Phosphite,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(O)O[Si](C)(C)C(C)(C)C	1393.0	Standard non polar	33892256
Phosphite,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(O)O[Si](C)(C)C(C)(C)C	1414.7	Standard polar	33892256
Phosphite,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	1856.6	Semi standard non polar	33892256
Phosphite,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	1751.1	Standard non polar	33892256
Phosphite,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	1464.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphite GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphite 10V, Positive-QTOF	splash10-001i-9000000000-d63cea791c91f32cd399	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphite 20V, Positive-QTOF	splash10-001i-9000000000-10e005a1ac676bbe26fd	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphite 40V, Positive-QTOF	splash10-01q9-9000000000-728f07a03885884d3470	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphite 10V, Negative-QTOF	splash10-001i-9000000000-c9ef4bd03969478fa7c4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphite 20V, Negative-QTOF	splash10-03di-9000000000-659b5df2b4d0d05034d4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphite 40V, Negative-QTOF	splash10-03di-9000000000-e0b8d6780f606f7862bc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphite 10V, Positive-QTOF	splash10-001i-9000000000-2217559fc003c12425d5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphite 20V, Positive-QTOF	splash10-01q9-9000000000-cc5b88e673bf4ebe057e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphite 40V, Positive-QTOF	splash10-03di-9000000000-9e391185195582f0b2c1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphite 10V, Negative-QTOF	splash10-001i-9000000000-f4e2d26d69c87164f445	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphite 20V, Negative-QTOF	splash10-01q9-9000000000-f159e5e2dcf623faef98	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphite 40V, Negative-QTOF	splash10-03di-9000000000-3d002249aad3025573b5	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

97036

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Phosphite ester

METLIN ID

Not Available

PubChem Compound

107909

PDB ID

Not Available

ChEBI ID

36361

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Not Available

Enzymes

Enzyme Details

1. Glutathione synthetase

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

Showing metabocard for Phosphite (HMDB0001443)

MOL for HMDB0001443 (Phosphite)

3D MOL for HMDB0001443 (Phosphite)

3D SDF for HMDB0001443 (Phosphite)

3D-SDF for HMDB0001443 (Phosphite)

PDB for HMDB0001443 (Phosphite)

3D PDB for HMDB0001443 (Phosphite)

SMILES for HMDB0001443 (Phosphite)

INCHI for HMDB0001443 (Phosphite)

Structure for HMDB0001443 (Phosphite)

3D Structure for HMDB0001443 (Phosphite)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra

Enzymes