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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:31:51 UTC

Update Date

2023-02-21 17:25:47 UTC

HMDB ID

HMDB0037290

Secondary Accession Numbers

HMDB37290

Metabolite Identification

Common Name

3-Methyl-1,2,4-trithiane

Description

3-Methyl-1,2,4-trithiane belongs to the class of organic compounds known as trithianes. These are organic compounds containing a six-member aliphatic saturated heterocycle made up of three sulfur atoms and three carbon atoms. 3-Methyl-1,2,4-trithiane has been detected, but not quantified in, fats and oils and fruits. This could make 3-methyl-1,2,4-trithiane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Methyl-1,2,4-trithiane.

Structure

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

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,2,4-Trithiane, 3-methyl	HMDB
3-Methyl-1,2,4-trithiacyclohexane	HMDB
FEMA 3718	HMDB

Chemical Formula

C₄H₈S₃

Average Molecular Weight

152.301

Monoisotopic Molecular Weight

151.978812326

IUPAC Name

3-methyl-1,2,4-trithiane

Traditional Name

3-methyl-1,2,4-trithiane

CAS Registry Number

43040-01-3

SMILES

CC1SCCSS1

InChI Identifier

InChI=1S/C4H8S3/c1-4-5-2-3-6-7-4/h4H,2-3H2,1H3

InChI Key

UXPUEXDAOSQIQS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trithianes. These are organic compounds containing a six-member aliphatic saturated heterocycle made up of three sulfur atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Trithianes

Sub Class

Not Available

Direct Parent

Trithianes

Alternative Parents

Substituents

Trithiane
Organic disulfide
Dialkylthioether
Thioether
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037290)
Cytoplasm (HMDB: HMDB0037290)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037290)

Source

Exogenous

Food

Food (HMDB: HMDB0037290)

Fruit

Fruits (FooDB: FOOD00871)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Plant

Plant (HMDB: HMDB0037290)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037290)

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0037290)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	226.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	862.2 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.386 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.46 g/L	ALOGPS
logP	1.72	ALOGPS
logP	1.62	ChemAxon
logS	-2.5	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	42.22 m³·mol⁻¹	ChemAxon
Polarizability	15.47 Å³	ChemAxon
Number of Rings	1	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]+	129.912	31661259
DarkChem	[M-H]-	122.81	31661259
DeepCCS	[M+H]+	132.254	30932474
DeepCCS	[M-H]-	130.277	30932474
DeepCCS	[M-2H]-	165.824	30932474
DeepCCS	[M+Na]+	140.263	30932474
AllCCS	[M+H]+	125.5	32859911
AllCCS	[M+H-H2O]+	121.1	32859911
AllCCS	[M+NH4]+	129.7	32859911
AllCCS	[M+Na]+	130.9	32859911
AllCCS	[M-H]-	130.8	32859911
AllCCS	[M+Na-2H]-	134.0	32859911
AllCCS	[M+HCOO]-	137.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Methyl-1,2,4-trithiane	CC1SCCSS1	1834.3	Standard polar	33892256
3-Methyl-1,2,4-trithiane	CC1SCCSS1	1220.5	Standard non polar	33892256
3-Methyl-1,2,4-trithiane	CC1SCCSS1	1245.7	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 - 3-Methyl-1,2,4-trithiane GC-MS (Non-derivatized) - 70eV, Positive	splash10-054o-9300000000-9aad9c1e4945da462590	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methyl-1,2,4-trithiane 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 - 3-Methyl-1,2,4-trithiane 10V, Positive-QTOF	splash10-0udi-1900000000-d6ecabfa7610ed855be5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-1,2,4-trithiane 20V, Positive-QTOF	splash10-00di-9000000000-c89c14c749454563b012	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-1,2,4-trithiane 40V, Positive-QTOF	splash10-03ka-9100000000-8b78597f78c5dfac7448	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-1,2,4-trithiane 10V, Negative-QTOF	splash10-0006-9100000000-52e2b92b1e3d50719347	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-1,2,4-trithiane 20V, Negative-QTOF	splash10-0pbl-9200000000-84ef694d6ae572d35a82	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-1,2,4-trithiane 40V, Negative-QTOF	splash10-0a4i-9000000000-22b9fa3be4445781b36e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-1,2,4-trithiane 10V, Positive-QTOF	splash10-0udi-1900000000-c6332fea97c132754d34	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-1,2,4-trithiane 20V, Positive-QTOF	splash10-01ox-9100000000-d9394c873d4e60bbc726	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-1,2,4-trithiane 40V, Positive-QTOF	splash10-0a4m-9000000000-4fe025e35f122b8d5904	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-1,2,4-trithiane 10V, Negative-QTOF	splash10-0udi-4900000000-418f30d8d61f5127b0e6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-1,2,4-trithiane 20V, Negative-QTOF	splash10-052f-9000000000-6fc5f4561be151f658e0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-1,2,4-trithiane 40V, Negative-QTOF	splash10-0006-9000000000-8e5369ac1b8e7aba9b2f	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-18	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

FDB016309

KNApSAcK ID

C00057390

Chemspider ID

58781

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

65290

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1037631

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 3-Methyl-1,2,4-trithiane (HMDB0037290)

MOL for HMDB0037290 (3-Methyl-1,2,4-trithiane)

3D MOL for HMDB0037290 (3-Methyl-1,2,4-trithiane)

3D SDF for HMDB0037290 (3-Methyl-1,2,4-trithiane)

3D-SDF for HMDB0037290 (3-Methyl-1,2,4-trithiane)

PDB for HMDB0037290 (3-Methyl-1,2,4-trithiane)

3D PDB for HMDB0037290 (3-Methyl-1,2,4-trithiane)

SMILES for HMDB0037290 (3-Methyl-1,2,4-trithiane)

INCHI for HMDB0037290 (3-Methyl-1,2,4-trithiane)

Structure for HMDB0037290 (3-Methyl-1,2,4-trithiane)

3D Structure for HMDB0037290 (3-Methyl-1,2,4-trithiane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra