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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:46:03 UTC

Update Date

2023-02-21 17:21:25 UTC

HMDB ID

HMDB0031868

Secondary Accession Numbers

HMDB31868

Metabolite Identification

Common Name

Monomethyl phenylphosphonate

Description

Monomethyl phenylphosphonate belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Based on a literature review very few articles have been published on Monomethyl phenylphosphonate.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Monomethyl phenylphosphonic acid	Generator
Methyl hydrogen phenylphosphonate	HMDB
Methyl phenylphosphonate	HMDB
Phenylphosphonic acid, monomethyl ester	HMDB
Methoxy(phenyl)phosphinate	HMDB

Chemical Formula

C₇H₉O₃P

Average Molecular Weight

172.1183

Monoisotopic Molecular Weight

172.028930666

IUPAC Name

methoxy(phenyl)phosphinic acid

Traditional Name

methoxy(phenyl)phosphinic acid

CAS Registry Number

10088-45-6

SMILES

COP(O)(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C7H9O3P/c1-10-11(8,9)7-5-3-2-4-6-7/h2-6H,1H3,(H,8,9)

InChI Key

ZWBALHRZGYPNNG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Phosphonic acid ester
Monocyclic benzene moiety
Organophosphonic acid derivative
Organophosphonic acid
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organophosphorus compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031868)
Cytoplasm (HMDB: HMDB0031868)

Source

Endogenous

Endogenous (HMDB: HMDB0031868)

Exogenous

Food

Food (HMDB: HMDB0031868)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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
Water Solubility	9.63 g/L	ALOGPS
logP	0.63	ALOGPS
logP	1.21	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	2.22	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	41.73 m³·mol⁻¹	ChemAxon
Polarizability	15.37 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DarkChem	[M+H]+	138.052	31661259
DarkChem	[M-H]-	134.406	31661259
DeepCCS	[M+H]+	104.444	30932474
DeepCCS	[M-H]-	100.678	30932474
DeepCCS	[M-2H]-	138.107	30932474
DeepCCS	[M+Na]+	113.433	30932474
AllCCS	[M+H]+	137.0	32859911
AllCCS	[M+H-H2O]+	132.6	32859911
AllCCS	[M+NH4]+	141.1	32859911
AllCCS	[M+Na]+	142.3	32859911
AllCCS	[M-H]-	132.0	32859911
AllCCS	[M+Na-2H]-	133.5	32859911
AllCCS	[M+HCOO]-	135.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Monomethyl phenylphosphonate	COP(O)(=O)C1=CC=CC=C1	2162.1	Standard polar	33892256
Monomethyl phenylphosphonate	COP(O)(=O)C1=CC=CC=C1	1374.5	Standard non polar	33892256
Monomethyl phenylphosphonate	COP(O)(=O)C1=CC=CC=C1	1509.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Monomethyl phenylphosphonate,1TMS,isomer #1	COP(=O)(O[Si](C)(C)C)C1=CC=CC=C1	1460.8	Semi standard non polar	33892256
Monomethyl phenylphosphonate,1TMS,isomer #1	COP(=O)(O[Si](C)(C)C)C1=CC=CC=C1	1502.2	Standard non polar	33892256
Monomethyl phenylphosphonate,1TBDMS,isomer #1	COP(=O)(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	1695.7	Semi standard non polar	33892256
Monomethyl phenylphosphonate,1TBDMS,isomer #1	COP(=O)(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	1746.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Monomethyl phenylphosphonate GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-3900000000-5c3f9e91b4a219abff93	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Monomethyl phenylphosphonate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Monomethyl phenylphosphonate 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 - Monomethyl phenylphosphonate 10V, Positive-QTOF	splash10-00di-1900000000-bd816e1c4f9aecfebcb3	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monomethyl phenylphosphonate 20V, Positive-QTOF	splash10-0006-4900000000-5f8e7937b3ff3826fc17	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monomethyl phenylphosphonate 40V, Positive-QTOF	splash10-001i-9100000000-49706ef2dd1caebe937a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monomethyl phenylphosphonate 10V, Negative-QTOF	splash10-00di-0900000000-0d47e36e7c8393adede1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monomethyl phenylphosphonate 20V, Negative-QTOF	splash10-00du-1900000000-97b0928a2327615ed4b8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monomethyl phenylphosphonate 40V, Negative-QTOF	splash10-002o-9600000000-828d918d68e366db069f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monomethyl phenylphosphonate 10V, Negative-QTOF	splash10-00di-0900000000-5b10f5650beffbcbac73	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monomethyl phenylphosphonate 20V, Negative-QTOF	splash10-000i-2900000000-b22c483195580b0e2eb2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monomethyl phenylphosphonate 40V, Negative-QTOF	splash10-03di-9000000000-3d002249aad3025573b5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monomethyl phenylphosphonate 10V, Positive-QTOF	splash10-00di-0900000000-9c53a3ed80afcf9898b1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monomethyl phenylphosphonate 20V, Positive-QTOF	splash10-00dl-3900000000-591050ca143bf8f029df	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monomethyl phenylphosphonate 40V, Positive-QTOF	splash10-004i-9100000000-d8501b7672071458b10f	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	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]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB008552

KNApSAcK ID

Not Available

Chemspider ID

23293

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24913

PDB ID

Not Available

ChEBI ID

172071

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)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Monomethyl phenylphosphonate (HMDB0031868)

MOL for HMDB0031868 (Monomethyl phenylphosphonate)

3D MOL for HMDB0031868 (Monomethyl phenylphosphonate)

3D SDF for HMDB0031868 (Monomethyl phenylphosphonate)

3D-SDF for HMDB0031868 (Monomethyl phenylphosphonate)

PDB for HMDB0031868 (Monomethyl phenylphosphonate)

3D PDB for HMDB0031868 (Monomethyl phenylphosphonate)

SMILES for HMDB0031868 (Monomethyl phenylphosphonate)

INCHI for HMDB0031868 (Monomethyl phenylphosphonate)

Structure for HMDB0031868 (Monomethyl phenylphosphonate)

3D Structure for HMDB0031868 (Monomethyl phenylphosphonate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra