ContaminantDB: Selenomethyl selenocysteine

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

Record Information

Version

1.0

Creation Date

2016-05-25 23:01:17 UTC

Update Date

2016-11-09 01:18:17 UTC

Accession Number

CHEM026494

Identification

Common Name

Selenomethyl selenocysteine

Class

Small Molecule

Description

Methylselenocysteine has been used in trials studying the prevention of Prostate Carcinoma and No Evidence of Disease.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
L-Methylselenocysteine	ChEBI
Methyl-L-selenocysteine	ChEBI
Methylselenocysteine	ChEBI
Se-methyl-seleno-L-cysteine	ChEBI
Se-methyl-selenocysteine	ChEBI
Selenium methyl cysteine	ChEBI
Selenium-methylselenocystine	ChEBI
Selenohomocysteine	ChEBI
Selenomethylselenocysteine	ChEBI
3-(Methylseleno)-L-alanine	HMDB
Se-methyl-L-selenocysteine	HMDB
L-Methyl-selenocysteine	HMDB
Methyl selenocysteine	HMDB
Selenomethylselenocysteine, (D,L)-isomer	HMDB
Selenomethylselenocysteine, (L)-isomer, 75Se-labeled	HMDB
SeMCys	HMDB
Selenomethylselenocysteine, (L)-isomer	HMDB
Methylseleno-L-cysteine	HMDB
Selenomethyl selenocysteine	HMDB
Se-Methylselenocysteine	HMDB

Chemical Formula

C₄H₉NO₂Se

Average Molecular Mass

182.080 g/mol

Monoisotopic Mass

182.980 g/mol

CAS Registry Number

26046-90-2

IUPAC Name

(2R)-2-amino-3-(methylselanyl)propanoic acid

Traditional Name

methylselenocysteine

SMILES

C[Se]CC(N)C(O)=O

InChI Identifier

InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)

InChI Key

XDSSPSLGNGIIHP-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

L-alpha-amino acids

Alternative Parents

Substituents

L-alpha-amino acid
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Selenoether
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Primary amine
Organoselenium compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Primary aliphatic amine
Organic nitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

non-proteinogenic L-alpha-amino acid (CHEBI:27812 )
Se-methylselenocysteine (CHEBI:27812 )
L-selenocysteine derivative (CHEBI:27812 )

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	156 g/L	ALOGPS
logP	-2.8	ALOGPS
logP	-3.5	ChemAxon
logS	-0.07	ALOGPS
pKa (Strongest Acidic)	1.46	ChemAxon
pKa (Strongest Basic)	8.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	63.32 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	38.2 m³·mol⁻¹	ChemAxon
Polarizability	12.89 Å³	ChemAxon
Number of Rings	0	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 (1 TMS)	splash10-000i-2900000000-584579d62a5c494d1ad4	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (2 TMS)	splash10-0i00-1960000000-c1d9d3d6c03ef447c682	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-000i-2900000000-584579d62a5c494d1ad4	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0i00-1960000000-c1d9d3d6c03ef447c682	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9400000000-b52de18849d5860694de	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00dl-9110000000-370afb49a49bc4836d3e	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	splash10-001r-0900000000-87ae6338ccd9513f5db0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001r-1900000000-204e0c71178a372a67d0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000f-9800000000-f08ef5fe840b11c1330b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00lu-5900000000-267cb39ae0470e212ce2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0079-9400000000-7ae0b50471ba90d5656c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9300000000-7580c3589d69535a4bb7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9000000000-f9689d19a8a4fb34dc2c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-f9689d19a8a4fb34dc2c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-f9689d19a8a4fb34dc2c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00lr-0900000000-d519041b7fbf3920f7ee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00y0-0900000000-88e1671d699eb2ba3233	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dl-5900000000-c1dd9e6e9d3616306ddc	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