S-Methyl-L-methionine (CED0021375)

Record Information

Version

1.0

Creation Date

2016-05-26 03:05:14 UTC

Update Date

2026-04-06 13:55:39 UTC

SynCED ID

CED0021375

Secondary Accession Numbers

CHEM032019

Identification

Common Name

S-Methyl-L-methionine

Class

Small Molecule

Description

S-Methyl-L-methionine belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. It has the chemical formula C6H14NO2S and an average molecular weight of 164.25 g/mol. It is further classified under the superclass of organic acids and derivatives.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(3-amino-3-Carboxypropyl)dimethylsulfonium(1+), 9ci, 8ci	HMDB
S-Methyl-L-methionine	HMDB
Chloride, methionine methylsulfonium	MeSH, HMDB
Methionine methylsulfonium chloride	MeSH, HMDB
Methylmethionine	MeSH, HMDB
Methylmethionine sulfonium chloride	MeSH, HMDB
Methylsulfonium chloride, methionine	MeSH, HMDB
S Methylmethionine	MeSH, HMDB
Chloride, methylmethioninesulfonium	MeSH, HMDB
Sulfonium, ((3S)-3-amino-3-carboxypropyl)dimethyl-, inner salt	MeSH, HMDB
Methylmethioninesulfonium chloride	MeSH, HMDB
Vitamin u	MeSH, HMDB

Chemical Formula

C₆H₁₄NO₂S

Average Molecular Mass

164.246 g/mol

Monoisotopic Mass

164.075 g/mol

CAS Registry Number

6708-35-6

IUPAC Name

(3-amino-3-carboxypropyl)dimethylsulfanium

Traditional Name

S-methylmethionine

SMILES

C[S+](C)CCC(N)C(O)=O

InChI Identifier

InChI=1S/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1

InChI Key

YDBYJHTYSHBBAU-UHFFFAOYSA-O

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
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organic oxide
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Primary aliphatic amine
Organic oxygen compound
Carbonyl group
Organic cation
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	8.12 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-3.3	ChemAxon
logS	-1.4	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	17.68 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-03xr-9600000000-31877974a2a73693c8d9	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0629-9400000000-f82a0c4d166de3a4966b	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0ab9-9700000000-05e1395a26bf999e10f8	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03di-0900000000-50569e3897f7d5368804	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0zfr-6900000000-17907795db5aa38cb0d3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-02t9-0900000000-1c593a8242fb277a76ae	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0aor-8900000000-586659c7bdf583fdac59	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-06vi-9100000000-7536d21f47277c6d682f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0nmi-7900000000-fa07fa5a6cf9bfc89611	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9100000000-820f5f35e25cd2f52cfe	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9000000000-f3e149e0e4649d0d4f89	Not Available	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
5151.0 Log mg/kg [2900:9200]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000544	Fermentation Processes For Beer?Fermentation processes for beer involve the conversion of sugars into alcohol and carbon dioxide by yeast.	Food, food processing & cookware	PubChem
CEDs000563	Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.	Household cleaning & consumer products	PubChem
CEDs000610	Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.	Personal care & cosmetics	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000743	Sludge Treatment?Sludge treatment involves the processing of waste materials generated from wastewater treatment plants, which often contain a variety of organic and inorganic substances.	Wastewater, sanitation & biosolids	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	PubChem
CEDs01339	Grape Juice	Food, food processing & cookware	PMC8310686

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Metabotropic glutamate receptor 8	P47743	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.474 Applicability Domain 0.5 Statistical Significance 5.00e-05 Supporting Reference Compounds 2 E-value 0.389246
Click to view 3D structure	Metabotropic glutamate receptor 6	P35349	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.441 Applicability Domain 0.5 Statistical Significance 1.00e-04 Supporting Reference Compounds 24 E-value 0.778492
Click to view 3D structure	Asc-type amino acid transporter 1	P63116	Rat	Predicted (SEA)	Prediction Confidence Score 0.44 Applicability Domain 0.44 Statistical Significance 4.00e-05 Supporting Reference Compounds 2 E-value 0.311397
Click to view 3D structure	Glutamine synthetase	P0A9C5	Escherichia coli K-12	Predicted (SEA)	Prediction Confidence Score 0.424 Applicability Domain 0.424 Statistical Significance 4.00e-05 Supporting Reference Compounds 1 E-value 0.311397
Click to view 3D structure	S-methylmethionine--homocysteine S-methyltransferase BHMT2	Q9H2M3	Humans	Predicted (SEA)	Prediction Confidence Score 0.424 Applicability Domain 0.424 Statistical Significance 5.00e-05 Supporting Reference Compounds 1 E-value 0.389246
Click to view 3D structure	Metabotropic glutamate receptor 4	P31423	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.42 Applicability Domain 0.5 Statistical Significance 2.90e-04 Supporting Reference Compounds 38 E-value 2.25763
Click to view 3D structure	Metabotropic glutamate receptor 2	P31421	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.42 Applicability Domain 0.5 Statistical Significance 4.10e-04 Supporting Reference Compounds 53 E-value 3.19182
Click to view 3D structure	Arginase	Q8I384	Plasmodium falciparum	Predicted (SEA)	Prediction Confidence Score 0.419 Applicability Domain 0.419 Statistical Significance 6.00e-05 Supporting Reference Compounds 1 E-value 0.467095
Click to view 3D structure	Metabotropic glutamate receptor 6	O15303	Humans	Predicted (SEA)	Prediction Confidence Score 0.419 Applicability Domain 0.5 Statistical Significance 1.80e-04 Supporting Reference Compounds 39 E-value 1.40129
Click to view 3D structure	Excitatory amino acid transporter 3	P43005	Humans	Predicted (SEA)	Prediction Confidence Score 0.406 Applicability Domain 0.5 Statistical Significance 1.80e-04 Supporting Reference Compounds 13 E-value 1.40129
Click to view 3D structure	Metabotropic glutamate receptor 8	P70579	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.404 Applicability Domain 0.5 Statistical Significance 1.20e-04 Supporting Reference Compounds 28 E-value 0.934191
Click to view 3D structure	Metabotropic glutamate receptor 4	Q14833	Humans	Predicted (SEA)	Prediction Confidence Score 0.403 Applicability Domain 0.5 Statistical Significance 8.50e-04 Supporting Reference Compounds 69 E-value 6.61718
Click to view 3D structure	Glutamate receptor ionotropic, kainate 1	P39086	Humans	Predicted (SEA)	Prediction Confidence Score 0.402 Applicability Domain 0.5 Statistical Significance 1.30e-04 Supporting Reference Compounds 31 E-value 1.01204
Click to view 3D structure	Glutamate receptor ionotropic, kainate 1	P22756	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.401 Applicability Domain 0.5 Statistical Significance 2.10e-04 Supporting Reference Compounds 45 E-value 1.63483
Click to view 3D structure	Glutamate receptor ionotropic, kainate 3	P42264	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.395 Applicability Domain 0.5 Statistical Significance 2.00e-04 Supporting Reference Compounds 26 E-value 1.55698
Click to view 3D structure	Glutamate receptor ionotropic, kainate 2	P42260	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.395 Applicability Domain 0.5 Statistical Significance 1.70e-04 Supporting Reference Compounds 18 E-value 1.32344
Click to view 3D structure	Glutamate--cysteine ligase catalytic subunit	P48506	Humans	Predicted (SEA)	Prediction Confidence Score 0.389 Applicability Domain 0.389 Statistical Significance 4.00e-05 Supporting Reference Compounds 1 E-value 0.311397
Click to view 3D structure	Metabotropic glutamate receptor 8	O00222	Humans	Predicted (SEA)	Prediction Confidence Score 0.386 Applicability Domain 0.5 Statistical Significance 2.30e-04 Supporting Reference Compounds 48 E-value 1.79053
Click to view 3D structure	Metabotropic glutamate receptor 2	Q14416	Humans	Predicted (SEA)	Prediction Confidence Score 0.379 Applicability Domain 0.5 Statistical Significance 9.80e-04 Supporting Reference Compounds 85 E-value 7.62922
Click to view 3D structure	Arginase-2, mitochondrial	P78540	Humans	Predicted (SEA)	Prediction Confidence Score 0.377 Applicability Domain 0.419 Statistical Significance 7.00e-05 Supporting Reference Compounds 7 E-value 0.544945
Click to view 3D structure	Betaine--homocysteine S-methyltransferase 1	Q93088	Humans	Predicted (SEA)	Prediction Confidence Score 0.371 Applicability Domain 0.371 Statistical Significance 8.00e-05 Supporting Reference Compounds 1 E-value 0.622794
Click to view 3D structure	Glutamate receptor 1	P19490	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.369 Applicability Domain 0.5 Statistical Significance 3.20e-04 Supporting Reference Compounds 37 E-value 2.49118
Click to view 3D structure	Glutamate receptor 4	P48058	Humans	Predicted (SEA)	Prediction Confidence Score 0.366 Applicability Domain 0.5 Statistical Significance 1.30e-04 Supporting Reference Compounds 25 E-value 1.01204
Click to view 3D structure	Glutamate receptor ionotropic, kainate 2	Q13002	Humans	Predicted (SEA)	Prediction Confidence Score 0.361 Applicability Domain 0.5 Statistical Significance 1.40e-04 Supporting Reference Compounds 16 E-value 1.08989
Click to view 3D structure	Metabotropic glutamate receptor 1	Q13255	Humans	Predicted (SEA)	Prediction Confidence Score 0.361 Applicability Domain 0.5 Statistical Significance 6.80e-04 Supporting Reference Compounds 68 E-value 5.29375