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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:51:30 UTC

Update Date

2023-02-21 17:22:36 UTC

HMDB ID

HMDB0032739

Secondary Accession Numbers

HMDB32739

Metabolite Identification

Common Name

S-Methyl methanesulfinothioate

Description

S-Methyl methanesulfinothioate belongs to the class of organic compounds known as thiosulfinic acid esters. These are organic compounds containing an ester of thiosulfinic acid with the general structure RS(=S)OR' (R, R'=alkyl, aryl). S-Methyl methanesulfinothioate has been detected, but not quantified in, several different foods, such as onion-family vegetables, welsh onions (Allium fistulosum), green onion, garden onion (var.), and red onion. This could make S-methyl methanesulfinothioate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on S-Methyl methanesulfinothioate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
S-Methyl methanesulfinothioic acid	Generator
S-Methyl methanesulphinothioate	Generator
S-Methyl methanesulphinothioic acid	Generator
S-Methylmethane thiosulfinate	ChEMBL, HMDB
S-Methylmethane thiosulfinic acid	Generator, HMDB
S-Methylmethane thiosulphinate	Generator, HMDB
S-Methylmethane thiosulphinic acid	Generator, HMDB
Dimethyl thiosulfinate	HMDB
Dimethyldisulfide, S-oxide	HMDB
Methanesulfinic acid, thio-, S-methyl ester (6ci,7ci,8ci)	HMDB
Methanesulfinothioic acid, S-methyl ester	HMDB
Methyl methane thiosulphinate	HMDB
Methyl methanethiosulfinate	HMDB, MeSH
S-Methyl methanethiosulfinate	HMDB
S-Methyl thiomethanesulfinate	HMDB
Methyl methanethiosulfinate, (+-)-isomer	MeSH, HMDB
Methyl methane thiosulfinate	MeSH, HMDB
Methyl methanethiosulfinate, (R)-isomer	MeSH, HMDB
Methyl methanethiosulfinate, (S)-isomer	MeSH, HMDB
(Methanesulphinylsulphanyl)methane	Generator

Chemical Formula

C₂H₆OS₂

Average Molecular Weight

110.198

Monoisotopic Molecular Weight

109.986006194

IUPAC Name

(methanesulfinylsulfanyl)methane

Traditional Name

(methanesulfinylsulfanyl)methane

CAS Registry Number

13882-12-7

SMILES

CSS(C)=O

InChI Identifier

InChI=1S/C2H6OS2/c1-4-5(2)3/h1-2H3

InChI Key

RRGUMJYEQDVBFP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thiosulfinic acid esters. These are organic compounds containing an ester of thiosulfinic acid with the general structure RS(=S)OR' (R, R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Thiosulfinic acid esters

Sub Class

Not Available

Direct Parent

Thiosulfinic acid esters

Alternative Parents

Substituents

Thiosulfinic acid ester
Sulfenyl compound
Sulfinyl compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032739)
Cytoplasm (HMDB: HMDB0032739)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032739)

Source

Exogenous

Food

Food (HMDB: HMDB0032739)

Herb and spice

Herb

Welsh onion (FooDB: FOOD00241)

Vegetable

Onion-family vegetable

Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Endogenous

Plant

Plant (HMDB: HMDB0032739)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0032739)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	202.90 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	76600 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	-0.300 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	53.4 g/L	ALOGPS
logP	-0.88	ALOGPS
logP	0.45	ChemAxon
logS	-0.31	ALOGPS
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	26.72 m³·mol⁻¹	ChemAxon
Polarizability	10.45 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	120.235	31661259
DarkChem	[M-H]-	114.02	31661259
DeepCCS	[M+H]+	128.589	30932474
DeepCCS	[M-H]-	126.711	30932474
DeepCCS	[M-2H]-	162.006	30932474
DeepCCS	[M+Na]+	136.246	30932474
AllCCS	[M+H]+	124.1	32859911
AllCCS	[M+H-H2O]+	120.1	32859911
AllCCS	[M+NH4]+	127.8	32859911
AllCCS	[M+Na]+	128.9	32859911
AllCCS	[M-H]-	144.9	32859911
AllCCS	[M+Na-2H]-	150.6	32859911
AllCCS	[M+HCOO]-	156.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
S-Methyl methanesulfinothioate	CSS(C)=O	1366.4	Standard polar	33892256
S-Methyl methanesulfinothioate	CSS(C)=O	893.6	Standard non polar	33892256
S-Methyl methanesulfinothioate	CSS(C)=O	898.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - S-Methyl methanesulfinothioate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9000000000-bc9e61b219b5a9e780ac	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-Methyl methanesulfinothioate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-Methyl methanesulfinothioate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Methyl methanesulfinothioate 10V, Positive-QTOF	splash10-03di-3900000000-e8d828312433b069cbef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Methyl methanesulfinothioate 20V, Positive-QTOF	splash10-03dj-9400000000-5fa77d797eec5331dbe5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Methyl methanesulfinothioate 40V, Positive-QTOF	splash10-0002-9000000000-428c4c26ab83671c9d2d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Methyl methanesulfinothioate 10V, Negative-QTOF	splash10-0a4i-6900000000-8bc1b221382ad9419698	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Methyl methanesulfinothioate 20V, Negative-QTOF	splash10-03di-9000000000-256af55685110e7838d2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Methyl methanesulfinothioate 40V, Negative-QTOF	splash10-03dl-9000000000-6a96e05da8b14a843afe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Methyl methanesulfinothioate 10V, Negative-QTOF	splash10-03di-9000000000-5cffa5b946acfe767979	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Methyl methanesulfinothioate 20V, Negative-QTOF	splash10-0002-9000000000-1d42c13b28fa1560d546	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Methyl methanesulfinothioate 40V, Negative-QTOF	splash10-0005-9000000000-feea4d148d614471a900	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Methyl methanesulfinothioate 10V, Positive-QTOF	splash10-03di-9600000000-ffec4a8c2800a42b0816	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Methyl methanesulfinothioate 20V, Positive-QTOF	splash10-03di-9000000000-e58f33ae7652a2ec5388	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Methyl methanesulfinothioate 40V, Positive-QTOF	splash10-01ot-9000000000-a44d2892558d1a7f70fd	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010701

KNApSAcK ID

Not Available

Chemspider ID

85904

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

95200

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1632031

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for S-Methyl methanesulfinothioate (HMDB0032739)

MOL for HMDB0032739 (S-Methyl methanesulfinothioate)

3D MOL for HMDB0032739 (S-Methyl methanesulfinothioate)

3D SDF for HMDB0032739 (S-Methyl methanesulfinothioate)

3D-SDF for HMDB0032739 (S-Methyl methanesulfinothioate)

PDB for HMDB0032739 (S-Methyl methanesulfinothioate)

3D PDB for HMDB0032739 (S-Methyl methanesulfinothioate)

SMILES for HMDB0032739 (S-Methyl methanesulfinothioate)

INCHI for HMDB0032739 (S-Methyl methanesulfinothioate)

Structure for HMDB0032739 (S-Methyl methanesulfinothioate)

3D Structure for HMDB0032739 (S-Methyl methanesulfinothioate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra