ContaminantDB: DL-METHIONINE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:13:59 UTC

Update Date

2016-10-28 10:02:55 UTC

Accession Number

CHEM006457

Identification

Common Name

DL-METHIONINE

Class

Small Molecule

Description

A sulfur-containing amino acid that is butyric acid bearing an amino substituent at position 2 and a methylthio substituent at position 4.

Contaminant Sources

Cosmetic Chemicals
EAFUS Chemicals
ECHA vPvB
FooDB Chemicals
HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-4-(methylsulfanyl)butanoic acid	ChEBI
2-Amino-4-(methylthio)butanoic acid	ChEBI
2-Amino-4-(methylthio)butyric acid	ChEBI
alpha-Amino-gamma-methylmercaptobutyric acid	ChEBI
DL-Methionine	ChEBI
Hmet	ChEBI
M	ChEBI
Met	ChEBI
Methionin	ChEBI
Metionina	ChEBI
Padameth	Kegg
2-Amino-4-(methylsulfanyl)butanoate	Generator
2-Amino-4-(methylsulphanyl)butanoate	Generator
2-Amino-4-(methylsulphanyl)butanoic acid	Generator
2-Amino-4-(methylthio)butanoate	Generator
2-Amino-4-(methylthio)butyrate	Generator
a-Amino-g-methylmercaptobutyrate	Generator
a-Amino-g-methylmercaptobutyric acid	Generator
alpha-Amino-gamma-methylmercaptobutyrate	Generator
Α-amino-γ-methylmercaptobutyrate	Generator
Α-amino-γ-methylmercaptobutyric acid	Generator
(+-)-Methionine	HMDB
(+/-)-2-amino-4-(methylmercapto)butyric acid	HMDB
2-amino-4-(methylmercapto)Butyric acid	HMDB
2-amino-4-(methylthio)-Butyric acid	HMDB
2-amino-4-Methylthiobutanoic acid	HMDB
alpha-amino-gamma-(methylthio)Butyric acid	HMDB
DL-2-amino-4-(methylthio)-Butyric acid	HMDB
DL-2-amino-4-(methylthio)Butanoic acid	HMDB
DL-2-amino-4-(methylthio)Butyric acid	HMDB
DL-2-amino-4-Methylthiobutanoic acid	HMDB
FEMA 3301	HMDB
Racemethionine, usan	HMDB
Methionine, L-isomer	MeSH, HMDB
Pedameth	MeSH, HMDB
L-Isomer methionine	MeSH, HMDB
Liquimeth	MeSH, HMDB
Methionine, L isomer	MeSH, HMDB
Methionine	MeSH, HMDB
L-Methionine	MeSH, HMDB
Racemethionine	ChEBI

Chemical Formula

C₅H₁₁NO₂S

Average Molecular Mass

149.211 g/mol

Monoisotopic Mass

149.051 g/mol

CAS Registry Number

59-51-8

IUPAC Name

2-amino-4-(methylsulfanyl)butanoic acid

Traditional Name

methionine

SMILES

CSCCC(N)C(O)=O

InChI Identifier

InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)

InChI Key

FFEARJCKVFRZRR-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as methionine and derivatives. Methionine and derivatives are compounds containing methionine or a derivative thereof resulting from reaction of methionine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Methionine and derivatives

Alternative Parents

Substituents

Methionine or derivatives
Alpha-amino acid
Thia fatty acid
Fatty acid
Fatty acyl
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Thioether
Sulfenyl compound
Dialkylthioether
Amine
Organic oxygen compound
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Primary aliphatic amine
Carbonyl group
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

sulfur-containing amino acid (CHEBI:16811 )
alpha-amino acid (CHEBI:16811 )

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	23.9 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-2.2	ChemAxon
logS	-0.8	ALOGPS
pKa (Strongest Acidic)	2.53	ChemAxon
pKa (Strongest Basic)	9.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	63.32 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	37.59 m³·mol⁻¹	ChemAxon
Polarizability	15.61 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-EI-TOF (Non-derivatized)	splash10-004i-0900000000-c74bbe6da11b7c8f48f8	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0a4i-0950000000-ce063fd901edea1f6f81	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-004i-0900000000-c74bbe6da11b7c8f48f8	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0a4i-0950000000-ce063fd901edea1f6f81	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-11ba-9200000000-d3a1e52f439dfdcb1146	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0zpj-9500000000-1fe0ded8d1bcf170815a	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-IT , negative	splash10-0udi-1900000000-ce17a3e11ac74608abf5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , negative	splash10-0002-1900000000-c965767347d7c1622965	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0udi-0900000000-c9263687f6e32445137a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0udi-1900000000-83702a37901ca71b058c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0zfr-9800000000-9f63601c65b44c2e05da	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-08fr-9000000000-56a9aa89915835ec0897	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-001i-0900000000-a048656aba28bbb0d512	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-001i-0900000000-cfa6fd6d4117ae7059c3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0udi-0900000000-490e68b186cda555b7d3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0f89-0900000000-2191bd36a8f292c32048	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-001i-0900000000-a8e6fe85bb6f29913a51	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0f89-0910000000-071f595c8b078081b359	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0f89-0900000000-efe1cbd495dd26a50289	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0f89-0900000000-1aad026814aaabf843ef	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0f89-0900000000-cf96556b080c962000d9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0f89-1900000000-d03cf3d65f8ae64087f9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0udi-0900000000-b2b15d90a670baea5490	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0udi-3900000000-d0af3c89f9d94853572f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0f89-0900000000-3fb024c4de3a6e9c90fc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-2900000000-67e023372cdbac09cb36	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-9800000000-1e589df1b14865d84d74	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-056r-9000000000-efb0cddabddaf5231dbd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-6900000000-9ef89c92bce71adb0b81	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9300000000-8507980760c8afb7f454	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-544c2c943904dcca737e	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-08ir-9200000000-99eac412c38ff09dedc2	Spectrum
1D NMR	13C 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
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum