Showing Compound Methionine sulfone (FDB019871)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:38 UTC

Update date

2019-11-26 03:17:57 UTC

Primary ID

FDB019871

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Methionine sulfone

Description

S-dioxymethionine, also known as (S)-amino-4-(methylsulphonyl)butyric acid or methionine sulfone, is a member of the class of compounds known as L-alpha-amino acids. L-alpha-amino acids are alpha amino acids which have the L-configuration of the alpha-carbon atom. S-dioxymethionine is soluble (in water) and a moderately acidic compound (based on its pKa). S-dioxymethionine can be found in garden onion, which makes S-dioxymethionine a potential biomarker for the consumption of this food product.

CAS Number

7314-32-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(2S)-2-Amino-4-methanesulfonylbutanoate	HMDB
(2S)-2-Amino-4-methanesulfonylbutanoic acid	HMDB
(2S)-2-Amino-4-methanesulphonylbutanoate	HMDB
(2S)-2-Amino-4-methanesulphonylbutanoic acid	HMDB
(2S)-2-Amino-4-methylsulfonylbutanoic acid	biospider
(2S)-2-Azaniumyl-4-methylsulfonylbutanoate	HMDB
(S)-2-Amino-4-(methylsulfonyl)butanoic acid	biospider
(S)-2-Amino-4-methanesulfonyl-butyric acid	biospider
(S)-Amino-4-(methylsulfonyl)butyrate	Generator
(S)-Amino-4-(methylsulfonyl)butyric acid	Generator

Showing 1 to 10 of 27 entries

Predicted Properties

Property	Value	Source
Water Solubility	43.9 g/L	ALOGPS
logP	-3.2	ALOGPS
logP	-4.5	ChemAxon
logS	-0.62	ALOGPS
pKa (Strongest Acidic)	1.55	ChemAxon
pKa (Strongest Basic)	8.69	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	97.46 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	39.1 m³·mol⁻¹	ChemAxon
Polarizability	16.88 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

C5H11NO4S

IUPAC name

(2S)-2-amino-4-methanesulfonylbutanoic acid

InChI Identifier

InChI=1S/C5H11NO4S/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1

InChI Key

UCUNFLYVYCGDHP-BYPYZUCNSA-N

Isomeric SMILES

CS(=O)(=O)CC[C@H](N)C(O)=O

Average Molecular Weight

181.21

Monoisotopic Molecular Weight

181.040878535

Classification

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
Thia fatty acid
Fatty acid
Fatty acyl
Sulfone
Sulfonyl
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Amine
Primary aliphatic amine
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

sulfone (CHEBI:21363 )
non-proteinogenic L-alpha-amino acid (CHEBI:21363 )
L-methionine derivative (CHEBI:21363 )

Ontology

Disposition

Biological location:

Biofluid and excreta:

Urine

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 33.14%; H 6.12%; N 7.73%; O 35.32%; S 17.70%	DFC
Melting Point	Not Available
Optical Rotation	[a]20D +29.7 (c, 1 in 1M HCl)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Methionine sulfone, non-derivatized, GC-MS Spectrum	splash10-004i-0930000000-a8b2cb0213ee893d48ae	Spectrum
GC-MS	Methionine sulfone, non-derivatized, GC-MS Spectrum	splash10-004i-0920000000-75355597daa1abd45a2b	Spectrum
GC-MS	Methionine sulfone, non-derivatized, GC-MS Spectrum	splash10-00b9-7930000000-bf8359c3bdba1ca22a19	Spectrum
Predicted GC-MS	Methionine sulfone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0zfr-9500000000-c9e8f48259346d75ae2a	Spectrum
Predicted GC-MS	Methionine sulfone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-004i-9100000000-a64e4e4f00f558b8d041	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-053i-2900000000-86df25eea3b31b87c864	2017-09-14	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0019-0900000000-edb0612bd5e51f0ff33c	2017-07-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05n0-4900000000-d01f2b5f78ac2aff34ef	2017-07-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9800000000-847d87b54f39c753b902	2017-07-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-003r-7900000000-3f8cbe090d531b190c28	2017-07-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9100000000-30baf7ca1241c843b112	2017-07-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-3eaf623cbd0fb823070d	2017-07-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1900000000-5715fbecc01959b60d7d	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4r-9500000000-26e0091d09aff775369c	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-b919c12731484cba0a9e	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-2900000000-b31e53b325671bd96bf6	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9200000000-0d5cfdf3520414f29369	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-fc7d5863f9883f681f45	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

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

HJR27-B:MDR42-P

EAFUS ID

Not Available

Dr. Duke ID

METHIONINE-SULFONE

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

Not Available

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

Garden onion	Expected but not quantified	Not Available	DUKE

Showing 1 to 1 of 1 entries

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).

Showing Compound Methionine sulfone (FDB019871)

Structure for FDB019871 (Methionine sulfone)