Showing Compound S-Methyl-L-methionine chloride (FDB018071)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:29 UTC

Update date

2019-11-26 03:15:39 UTC

Primary ID

FDB018071

Secondary Accession Numbers

FDB018894

Chemical Information

FooDB Name

S-Methyl-L-methionine chloride

Description

(±)-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).

CAS Number

1115-84-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(1)-(3-Amino-3-carboxypropyl)dimethylsulphonium chloride	biospider
(S)-(3-Amino-3-carboxypropyl)dimethylsulfonium chloride	biospider
Cabagin U	db_source
DL-Met-S-methylsulfonium chloride	MeSH
DL-Methionine-S-methylsulfonium chloride	MeSH
Epadyn U	db_source
Methionine methylsulfonium chloride	biospider
Methionylmethylsulfonium chloride	MeSH
Methylmethionine sulfonium chloride	biospider
Methylmethioninesulfonium chloride	biospider

Showing 1 to 10 of 19 entries

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

Chemical Formula

C6H14ClNO2S

IUPAC name

(3-amino-3-carboxypropyl)dimethylsulfanium chloride

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

Isomeric SMILES

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

Average Molecular Weight

199.699

Monoisotopic Molecular Weight

199.043377094

Classification

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

Ontology

Disposition

Source:

Food

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 36.09%; H 7.07%; Cl 17.75%; N 7.01%; O 16.02%; S 16.06%	DFC
Melting Point	Mp 139° dec.	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	S-Methyl-L-methionine chloride, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0il4-9500000000-7b1b20a17b5e80c13971	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0uyi-0910000000-4341c7196f043a8f930f	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0zfr-3900000000-fb37a58ffe19b6c83eff	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05di-9300000000-0d296fd2a382d4abd0c9	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-3900000000-2d34905ba9ee0239743c	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000b-9700000000-8ee258cb0bad4b507dc2	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000t-9000000000-bdd8e08fc2ba69221b50	2017-09-01	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

C04078

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

LFG78-E:LFG80-Z

EAFUS ID

Not Available

Dr. Duke ID

VIT-U

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1036201

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
malty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
potato	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sulfury	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tomato	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.