ChemFOnt: Showing chemical card for S-Methyl-L-methionine chloride (CFc000336400)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:29:31 UTC

Chemfont ID

CFc000336400

Molecule Identification

Common Name

S-Methyl-L-methionine chloride

Definition

(±)-s-methylmethionine chloride, also known as mmsc or methionylmethylsulfonium chloride, belongs to methionine and derivatives class of compounds. Those 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 (±)-s-methylmethionine chloride is slightly soluble (in water) and a moderately acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
DL-Methionine-S-methylsulfonium chloride	MeSH
MMSC	MeSH
Methionylmethylsulfonium chloride	MeSH
DL-Met-S-methylsulfonium chloride	MeSH

Chemical Formula

C₆H₁₄ClNO₂S

Average Molecular Weight

199.699

Monoisotopic Molecular Weight

199.043377094

IUPAC Name

(3-amino-3-carboxypropyl)dimethylsulfanium chloride

Traditional Name

S-methylmethionine chloride

CAS Registry Number

1115-84-0

SMILES

[Cl-].C[S+](C)CCC(N)C(O)=O

InChI Identifier

InChI=1S/C6H13NO2S.ClH/c1-10(2)4-3-5(7)6(8)9;/h5H,3-4,7H2,1-2H3;1H

InChI Key

MYGVPKMVGSXPCQ-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
Organopnictogen compound
Organic chloride salt
Organic oxygen compound
Organic salt
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Primary aliphatic amine
Organic oxide
Carbonyl group
Amine
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Cellular substructure

Cytoplasm (HMDB: HMDB0038671)
Extracellular (HMDB: HMDB0038671)

Source

Exogenous

Exogenous (HMDB: HMDB0038671)

Food

Food (HMDB: HMDB0038671)

Vegetable

Onion-family vegetable

Wild leek (FooDB: FOOD00396)

Cabbage

White cabbage (FooDB: FOOD00887)
Cabbage (FooDB: FOOD00851)

Herb and spice

Herb

Soft-necked garlic (FooDB: FOOD00850)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0038671)

Biological role

Nutrient (HMDB: HMDB0038671)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	9.2 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-3.3	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	2.24	ChemAxon
pKa (Strongest Basic)	9.41	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	63.32 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	41.1 m³·mol⁻¹	ChemAxon
Polarizability	17.56 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0038671

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018071

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for S-Methyl-L-methionine chloride (CFc000336400)

MOL for CFc000336400 (S-Methyl-L-methionine chloride)

3D MOL for CFc000336400 (S-Methyl-L-methionine chloride)

3D SDF for CFc000336400 (S-Methyl-L-methionine chloride)

3D-SDF for CFc000336400 (S-Methyl-L-methionine chloride)

PDB for CFc000336400 (S-Methyl-L-methionine chloride)

3D PDB for CFc000336400 (S-Methyl-L-methionine chloride)

SMILES for CFc000336400 (S-Methyl-L-methionine chloride)

INCHI for CFc000336400 (S-Methyl-L-methionine chloride)

Structure for CFc000336400 (S-Methyl-L-methionine chloride)

3D Structure for CFc000336400 (S-Methyl-L-methionine chloride)