ContaminantDB: Ilmofosine

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:55:48 UTC

Update Date

2016-11-09 01:16:09 UTC

Accession Number

CHEM020221

Identification

Common Name

Ilmofosine

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Hexadecylmercapto-2-methoxymethyl-3-propylphosphoric acid monocholine ester	MeSH
HMMPAM	MeSH
SH-MM-Lysolecithin	MeSH
1-Mercaptohexadecyl-2-methoxymethyl-syn-glycero-3-phosphocholine	MeSH
Ilmofosine, hydroxide inner salt, (+-)-isomer	MeSH
BM 41.440	ChEMBL
[2-(Hexadecylsulfanylmethyl)-3-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphoric acid	Generator
[2-(Hexadecylsulphanylmethyl)-3-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate	Generator
[2-(Hexadecylsulphanylmethyl)-3-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphoric acid	Generator
Ilmofosine	MeSH

Chemical Formula

C₂₆H₅₆NO₅PS

Average Molecular Mass

525.770 g/mol

Monoisotopic Mass

525.362 g/mol

CAS Registry Number

83519-04-4

IUPAC Name

3-(hexadecylsulfanyl)-2-(methoxymethyl)propyl 2-(trimethylazaniumyl)ethyl phosphate

Traditional Name

ilmofosine

SMILES

CCCCCCCCCCCCCCCCSCC(COC)COP([O-])(=O)OCC[N+](C)(C)C

InChI Identifier

InChI=1S/C26H56NO5PS/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-34-25-26(23-30-5)24-32-33(28,29)31-21-20-27(2,3)4/h26H,6-25H2,1-5H3

InChI Key

ODEDPKNSRBCSDO-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phosphocholines. Phosphocholines are compounds containing a [2-(trimethylazaniumyl)ethoxy]phosphonic acid or derivative.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Quaternary ammonium salts

Direct Parent

Phosphocholines

Alternative Parents

Substituents

Phosphocholine
Dialkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Tetraalkylammonium salt
Dialkyl ether
Ether
Dialkylthioether
Sulfenyl compound
Thioether
Amine
Organic salt
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	8.2e-05 g/L	ALOGPS
logP	3.26	ALOGPS
logP	3.1	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	1.88	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	67.82 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	158.14 m³·mol⁻¹	ChemAxon
Polarizability	64.64 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002u-9154220000-ac81335a29ac46789c9c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052u-9586000000-43cd16f58d79a2f7d44c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-9220000000-5ee8533535e02c944e7f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090030000-7ffab7f4d080a2f51db4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1090410000-b309a6ae8c573a9d461b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056r-9170000000-d1182beb2ee6b9a63dca	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

55008

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Ilmofosine (CHEM020221)

Structure for CHEM020221: Ilmofosine