Bovine Metabolome Database: Showing metabocard for Trimethyl sulfonium (BMDB0012295)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-10-03 18:35:38 UTC

Update Date

2020-04-22 15:49:30 UTC

BMDB ID

BMDB0012295

Secondary Accession Numbers

BMDB12295

Metabolite Identification

Common Name

Trimethyl sulfonium

Description

Trimethyl sulfonium belongs to the class of organic compounds known as organosulfur compounds. These are organic compounds containing a carbon-sulfur bond. Based on a literature review a small amount of articles have been published on Trimethyl sulfonium.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Trimethyl sulphonium	Generator
Trimethyl-sulfonium bromide	HMDB
Trimethylsulfonium	HMDB
Trimethylsulfonium bromide	HMDB
Trimethylsulfonium chloride	MeSH, HMDB
Trimethylsulfonium hydroxide	MeSH, HMDB
Trimethylsulphonium chloride	MeSH, HMDB
Trimethylsulfonium nitrate	MeSH, HMDB
Trimethylsulfonium iodide	MeSH, HMDB
Trimethylsulphonium	Generator

Chemical Formula

C₃H₉S

Average Molecular Weight

77.169

Monoisotopic Molecular Weight

77.042495978

IUPAC Name

trimethylsulfanium

Traditional Name

trimethylsulfonium

CAS Registry Number

676-84-6

SMILES

C[S+](C)C

InChI Identifier

InChI=1S/C3H9S/c1-4(2)3/h1-3H3/q+1

InChI Key

NRZWQKGABZFFKE-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as organosulfur compounds. These are organic compounds containing a carbon-sulfur bond.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Not Available

Sub Class

Not Available

Direct Parent

Organosulfur compounds

Alternative Parents

Substituents

Hydrocarbon derivative
Organosulfur compound
Organic cation
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

sulfonium compound (CHEBI:17434 )
a cation (TRIMETHYLSULFONIUM )

Ontology

Status

Expected but not Quantified

Origin

Endogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Solid

Experimental 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

Predicted Properties

Property	Value	Source
logP	1.82	ALOGPS
logP	-0.077	ChemAxon
logS	-1.7	ALOGPS
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	22.4 m³·mol⁻¹	ChemAxon
Polarizability	9.4 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-01t9-9000000000-26b9f8a372cffd1b89ce	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-004i-9000000000-cd2a65760dfa79acdb87	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-01t9-9000000000-7b8411dba0db9cd43f7d	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-03di-9000000000-f319061b5faa9403f742	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-01ot-9000000000-4a7bf45ec1f8b43e298f	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0002-9000000000-4005313e4eb54519b52e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-9000000000-80d13c4f2bd6406b0be2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9000000000-20775b6ce32e90b897d8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03xr-9000000000-3c0885e1a2a621dd6125	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-9000000000-185e0b6e84124d11cd61	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03fr-9000000000-f937c9e66ae8f0f730bc	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9000000000-6cae2ae7d531ca023628	View in MoNA
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0012295

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028920

KNApSAcK ID

Not Available

Chemspider ID

1115

KEGG Compound ID

C01008

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Trimethylsulfonium

METLIN ID

Not Available

PubChem Compound

1147

PDB ID

Not Available

ChEBI ID

17434

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Trimethyl sulfonium (BMDB0012295)

Structure for BMDB0012295 (Trimethyl sulfonium)