ContaminantDB: Fosfomycin

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 18:23:10 UTC

Update Date

2016-11-09 01:17:26 UTC

Accession Number

CHEM022190

Identification

Common Name

Fosfomycin

Class

Small Molecule

Description

A phosphonic acid having an (R,S)-1,2-epoxypropyl group attached to phosphorus.

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
(-)-(1R,2S)-(1,2-Epoxypropyl)phosphonic acid	ChEBI
(1R,2S)-Epoxypropylphosphonic acid	ChEBI
(2R-cis)-(3-Methyloxiranyl)phosphonic acid	ChEBI
1R-cis-(1,2-Epoxypropyl)phosphonic acid	ChEBI
cis-(1R,2S)-Epoxypropylphosphonic acid	ChEBI
FCM	ChEBI
Fosfomicina	ChEBI
Fosfomycine	ChEBI
Fosfomycinum	ChEBI
L-cis-1,2-Epoxypropylphosphonic acid	ChEBI
Phosphomycin	ChEBI
Phosphonemycin	ChEBI
Phosphonomycin	ChEBI
(1R,2S)-Epoxypropylphosphonate	Kegg
(-)-(1R,2S)-(1,2-Epoxypropyl)phosphonate	Generator
(2R-cis)-(3-Methyloxiranyl)phosphonate	Generator
1R-cis-(1,2-Epoxypropyl)phosphonate	Generator
cis-(1R,2S)-Epoxypropylphosphonate	Generator
L-cis-1,2-Epoxypropylphosphonate	Generator
Fosfocina	HMDB
Fosfomycin disodium salt	HMDB
Fosfomycin sodium	HMDB
Fosfonomycin	HMDB
Phosphomycin disodium salt	HMDB
Fosfomycin tromethamine	HMDB
Fosfomycin trometamol salt	HMDB
Tromethamine, fosfomycin	HMDB
Monuril	HMDB

Chemical Formula

C₃H₇O₄P

Average Molecular Mass

138.059 g/mol

Monoisotopic Mass

138.008 g/mol

CAS Registry Number

23155-02-4

IUPAC Name

[(2R,3S)-3-methyloxiran-2-yl]phosphonic acid

Traditional Name

fosfomycin

SMILES

C[C@@H]1O[C@@H]1P(O)(O)=O

InChI Identifier

InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1

InChI Key

YMDXZJFXQJVXBF-STHAYSLISA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphonic acids and derivatives

Sub Class

Organic phosphonic acids

Direct Parent

Organic phosphonic acids

Alternative Parents

Substituents

Organophosphonic acid
Oxacycle
Organoheterocyclic compound
Oxirane
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organophosphorus compound
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

epoxide (CHEBI:28915 )
phosphonic acids (CHEBI:28915 )
Aliphatic compounds (C06454 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	46.9 g/L	ALOGPS
logP	-0.86	ALOGPS
logP	-0.74	ChemAxon
logS	-0.47	ALOGPS
pKa (Strongest Acidic)	1.25	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	70.06 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	25.87 m³·mol⁻¹	ChemAxon
Polarizability	10.8 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-MS (2 TMS)	splash10-03di-2980000000-005d5b96a1e9219362d0	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-03di-2980000000-005d5b96a1e9219362d0	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-003r-9100000000-f3dc2512a6ad53fb9238	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1900000000-3025442157ee47184674	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9100000000-275a01dd7f8cc74a7b6f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9100000000-859fa61894a0825e23d2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-3900000000-22234a977a4d3da18ecf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05qi-9500000000-81b95429a7694bba36c7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-057i-9000000000-d2dbdb85a43ce508ab14	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-2900000000-3865d3126791b7f8f8f3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000b-9400000000-d43f705d0ad2bb7e25c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06tn-9000000000-5460c55de4fe7bea9b0d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03dr-9400000000-f59b9b60406eacd3c3da	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03fr-9000000000-eb71c23b854ab0f65f4a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-9000000000-987956f210941d36e458	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum