MiMeDB: Showing metabocard for dimethyltrisulfide (MMDBc0033467)

Not Available

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:49:51 UTC

Update Date

2024-09-29 11:30:52 UTC

Metabolite ID

MMDBc0033467

Metabolite Identification

Common Name

dimethyltrisulfide

Description

Dimethyldisulfide is a volatile organic compound. Methyl disulfide is occasionally found as a volatile component of normal human breath and biofluids. Dimethyldisulfide is one of the representative volatile components found in oral malodor. Dimethyldisulfide concentrations in breath is a practical noninvasive way to assess recent exposure to sulfur compounds in sulfate pulp mills, and therefore it should be applicable to workplaces contaminated. (PMID: 5556886 , 14691119 , 11236158 , 8481097 ).

Structure

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

Synonyms

Value	Source
DMTS	Kegg
Dimethyl trisulphide	Generator
(Methyltrisulphanyl)methane	Generator, HMDB
(Methyldisulfanyl)methane	HMDB
(methyldithio)Methane	HMDB
1,3-Dimethyltrisulfane (acd/name 4.0)	HMDB
2,3,4-Trithiapentane	HMDB
2,3-Dithiabutane	HMDB
CH3SSSCH3	HMDB
Dimethyl disulfide	HMDB
Dimethyl disulphide	HMDB
Dimethyl trisufide	HMDB
Dimethyldisulfide	HMDB
Disulfide dimethyl	HMDB
DMDS	HMDB
Methyl disulfide	HMDB
Methyl trisulfide	HMDB
Methyldisulfanylmethane	HMDB
Methyldisulfide	HMDB
Methyldithiomethane	HMDB
Sulfa-hitech	HMDB
Sulfa-hitech 0382	HMDB
Trisulfide, dimethyl	HMDB
Dimethyltrisulphide	Generator

Molecular Formula

C₂H₆S₃

Average Mass

126.264

Monoisotopic Mass

125.963162262

IUPAC Name

dimethyltrisulfane

Traditional Name

dimethyl trisulfide

CAS Registry Number

3658-80-8

SMILES

CSSSC

InChI Identifier

InChI=1S/C2H6S3/c1-3-5-4-2/h1-2H3

InChI Key

YWHLKYXPLRWGSE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organic trisulfides. These are organosulfur compounds with the general formula RSSSR' (R,R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Organic trisulfides

Sub Class

Not Available

Direct Parent

Organic trisulfides

Alternative Parents

Substituents

Organic trisulfide
Sulfenyl compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organic trisulfide (CHEBI:4614 )

Functional Ontology

Not Available

Physical Properties

State

Liquid

Predicted Properties

Property	Value	Source
Water Solubility	2.2 g/L	ALOGPS
logP	1.26	ALOGPS
logP	1.94	ChemAxon
logS	-1.8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	32.9 m³·mol⁻¹	ChemAxon
Polarizability	12.46 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-004i-8900000000-51e17f5b584d2fdfd191	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-004i-8900000000-51e17f5b584d2fdfd191	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9300000000-037f42abb3957558d4e7	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0900000000-61231e5b160f22dd1c56	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004j-9800000000-eb790025dc00755388c6	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9100000000-f4c5d73c87f08fa91de0	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-1900000000-5e8315171f233d541f39	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0096-9400000000-793416ef4f3539a79906	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9200000000-48ed295af11468ac4ccb	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-9400000000-e613f769a7029426976e	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9000000000-387982f94fea0aab542b	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9000000000-c6b3a8b5e85e7e221ef6	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-9000000000-46805203bee461064225	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002f-9000000000-40243fb3cada14f287f8	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-1d58e6810a052e42af36	2021-09-23	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-004j-9400000000-4e5c63061823b6b4c4cc	2015-03-01	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Feces
Saliva
Urine

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Evidence Type	Host and Biospecimen	Data Source	Reference
Crohn's disease	Association	Human Feces	HMDB	23867873
Irritable bowel syndrome	Association	Human Feces	HMDB	23867873
Ulcerative colitis	Association	Human Feces	HMDB	23867873

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Animal	Milk	Bos taurus	FooDB	16840607
Animal	Milk	Bos taurus	FooDB	16840607
Animal	Milk	Bos taurus	FooDB	16840607
Animal	Milk	Bos taurus	FooDB	16840607
Animal	Milk	Bos taurus	FooDB	16840607
Animal	Milk	Bos taurus	FooDB	16840607
Animal	Milk	Bos taurus	FooDB	16840607
Animal	Milk	Bos taurus	FooDB	16840607
Animal	Milk	Bos taurus	FooDB	16840607
Animal	Milk	Bos taurus	FooDB	16840607
Animal	Milk	Bos taurus	FooDB	16840607
Animal	Milk	Bos taurus	FooDB	16840607
Plant	Stem	Brassica oleracea var. gongylodes	FooDB	DUKE
Plant		Allium sativum	FooDB	24285751
Plant		Agaricus bisporus	FooDB	DFC codes
Plant	Fruit	Cucumis sativus	FooDB	Ancheng Zhou and Roger F. McFeeters. Volatile Compounds in Cucumbers Fermented in Low-Salt Conditions. J. Agric. Food Chem. 1998, 46, 2117-2122. J. Agric. Food Chem. 1998, 46, 2117-2122
Plant			FooDB	DFC codes
Plant		Allium sativum	FooDB	PhytoHub
Plant	Fruit	Rubus	FooDB	12744680
Plant	Bean	Phaseolus vulgaris	FooDB	Saskia M.Van Ruth, Jacques P.Roozen, Jan L.Cozijnsen. Volatile compounds of rehydrated French beans, bell peppers and leeks. Part 1. Flavour release in the mouth and in three mouth model systems. Food Chemistry 53 (1995) 15-22. DOI: 10.1016/0308-8146(95)95780-A
Plant	Bulb	Allium sativum l. var. sativum	FooDB	DUKE
Plant		Allium	FooDB	J. F. Carson and Francis F. Wong. The Volatile Flavor Components of Onions. J. Agric. Food Chem. 1961, 9(2), 140-143
Plant	Fruit	Lentinus edodes	FooDB	DUKE
Plant	Oil	Brassica oleracea var. botrytis	FooDB	Ron G. Buttery et al. Additional Volatile Components of Cabbage, Broccoli, and Cauliflower. J. Agric. Food Chem., 24(4), 1976 829-832
Plant		Allium cepa	FooDB	DFC codes
Plant		Allium	FooDB	PhytoHub
Plant		Allium cepa	FooDB	Heikki Kallio and Lea Salorinne. Comparison of Onion Varieties by Headspace Gas Chromatography-Mass Spectrometry. J. Agric. Food Chem. 1990, 38, 1560-1564
Plant		Brassica oleracea var. botrytis	FooDB	L. Valettea X. Fernandez, S. Poulain, A.-M. Loiseau, L. Lizzani-Cuvelier, R. Levieil, L. Restier. Volatile constituents from Romanesco cauliflower. Food Chemistry 80 (2003) 353-358
Plant		Allium fistulosum	FooDB	DFC codes
Plant		Pleurotus ostreatus	FooDB	DFC codes
Plant	Steam volatile oil	Brassica oleracea var. italica	FooDB	Ron G. Buttery, Dan G. Guadagni, Louisa C. Ling, Richard M. Seifert, and Werner Lipton. Additional volatile components of cabbage, broccoli, and cauliflower. J. Agric. Food Chem., 1976, 24 (4), pp 829-832
Plant		Brassica oleracea var. italica	FooDB	Charles F. Forney and Michael A. Jordan. Induction of Volatile Compounds in Broccoli by Postharvest Hot-Water Dips. J. Agric. Food Chem. 1998, 46, 5295-5301
Plant	Bulb	Allium cepa	FooDB	DUKE
Plant	Leaves	Brassica oleracea l. var. capitata l. f. alba dc.	FooDB	DUKE
Plant	Leaves	Brassica oleracea var. capitata	FooDB	DUKE
Plant	Fruit	Rubus	FooDB	12744680
Plant	Fruit	Psidium guajava	FooDB	DUKE
Plant	Oil	Allium cepa	FooDB	M. H. Brodnitz, C. L. Pollock, and P. P. Vallon. Flavor Components of Onion Oil. J. Agric. Food Chem. 1969, 17(4), 760-763
Plant	Steam volatile oil	Brassica oleracea var. capitata	FooDB	Ron G. Buttery, Dan G. Guadagni, Louisa C. Ling, Richard M. Seifert, and Werner Lipton. Additional volatile components of cabbage, broccoli, and cauliflower. J. Agric. Food Chem., 1976, 24 (4), pp 829-832
Plant	Oil	Allium cepa	FooDB	Peter Hradsky, and Milan Kovac. Novel flavour components identified in the steam distillate of onion (Ailium cepa L.). Z. Lebensm Unters Forsch (1992) 195:459-462
Plant	Oil	Allium cepa	FooDB	Mans Boelens, Pieter J. de Valois, Henk J. Wobben, and Arne van der Gen. Volatile Flavor Compounds from Onion. J. Agric. FOOD Chem., 1971, 19(5), 984-991

Source Type	Activity	Data Source	Reference
Cosmetics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified					Adult (>18 years old)	Both	Campylobacter jejuni infection	HMDB	17314143
Human Feces	Detected but not Quantified					Adult (>18 years old)	Both	Clostridium difficile infection	HMDB	17314143
Human Feces	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	17314143
Human Feces	Detected but not Quantified					Adult (>18 years old)	Both	Ulcerative Colitis	HMDB	17314143
Human Feces	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	19167006
Human Feces	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	20055983
Human Feces	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	21280206
Human Feces	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	21280206
Human Feces	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	21280206
Human Feces	Detected but not Quantified					Adult (>18 years old)	Not Specified	Normal	HMDB	21494609
Human Feces	Detected but not Quantified					Children (1-13 years old)	Not Specified	Treated celiac disease	HMDB	21970810
Human Feces	Detected but not Quantified					Children (1-13 years old)	Not Specified	Normal	HMDB	21970810
Human Urine	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	22284503
Human Urine	Detected but not Quantified					Adult (>18 years old)	Both	Breast cancer	HMDB	22284503
Human Feces	Detected but not Quantified					Adult (>18 years old)	Both	Nonalcoholic fatty liver disease (NAFLD)	HMDB	23454028
Human Feces	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	23454028
Human Urine	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	24023812
Human Feces	Detected but not Quantified					Children (1-13 years old)	Both	Autism	HMDB	24130822
Human Feces	Detected but not Quantified					Children (1-13 years old)	Both	Pervasive Developmental Disorder Not Otherwise Specified	HMDB	24130822
Human Feces	Detected but not Quantified					Children (1-13 years old)	Both	Normal	HMDB	24130822
Human Saliva	Detected but not Quantified					Adult (>18 years old)	Not Specified	Normal	HMDB	24421258
Human Feces	Detected but not Quantified					Adult (>18 years old)	Both	Crohns disease	HMDB	26806034
Human Feces	Detected but not Quantified					Adult (>18 years old)	Both	Ulcerative colitis	HMDB	26806034
Human Feces	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	26806034
Human Urine	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	Zhang, S., Liu, L., Steffen, D., Ye, T., Raftery, D. (2012) Metabolic profiling of gender: Headspace-SPME/GC-MS and 1H NMR analysis of urine. Metabolomics 8:323-334.
Human Feces	Detected and Quantified	0.00121	0.000616	0.00924	nmol/g wet feces	Not Specified	Not Specified	Crohns disease	HMDB	23867873
Human Feces	Detected and Quantified	0.000605	0.000117	0.00437	nmol/g wet feces	Not Specified	Not Specified	Irritable bowel syndrome	HMDB	23867873
Human Feces	Detected and Quantified	0.000754	0.000287	0.00152	nmol/g wet feces	Not Specified	Not Specified	Ulcerative colitis	HMDB	23867873
Human Urine	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	22284503
Human Urine	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	24023812
Human Saliva	Detected but not Quantified					Adult (>18 years old)	Not Specified	Normal	HMDB	24421258
Human Feces	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	17314143
Human Feces	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	19167006
Human Feces	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	20055983
Human Feces	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	21280206
Human Feces	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	21280206
Human Feces	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	21280206
Human Feces	Detected but not Quantified					Children (1-13 years old)	Not Specified	Normal	HMDB	21970810
Human Feces	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	23454028
Human Feces	Detected but not Quantified					Children (1-13 years old)	Both	Normal	HMDB	24130822
Human Feces	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	26806034
Human Feces	Detected but not Quantified					Adult (>18 years old)	Not Specified	Normal	HMDB	21494609
Human Blood	Detected but not Quantified								HMDB

External Links

HMDB ID

HMDB0013780

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Dimethyl trisulfide

METLIN ID

Not Available

PubChem Compound

19310

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Zlatkis A, Liebich HM: Profile of volatile metabolites in human urine. Clin Chem. 1971 Jul;17(7):592-4. [PubMed:5556886 ]
Jappinen P, Kangas J, Silakoski L, Savolainen H: Volatile metabolites in occupational exposure to organic sulfur compounds. Arch Toxicol. 1993;67(2):104-6. doi: 10.1007/BF01973679. [PubMed:8481097 ]
Volozhin AI, Petrovich IuA, Filatova ES, Barer GM, Fomina OL, Kreit KhN, Volozhina SA, Dieva SV: [Volatile compounds in air and oral saliva in healthy people, and in periodontitis and gingivitis patients]. Stomatologiia (Mosk). 2001;80(1):9-12. [PubMed:11236158 ]
Greenman J, Duffield J, Spencer P, Rosenberg M, Corry D, Saad S, Lenton P, Majerus G, Nachnani S, El-Maaytah M: Study on the organoleptic intensity scale for measuring oral malodor. J Dent Res. 2004 Jan;83(1):81-5. doi: 10.1177/154405910408300116. [PubMed:14691119 ]

Showing metabocard for dimethyltrisulfide (MMDBc0033467)

MOL for #<Metabolite:0x00007fdb71aa51c8>

3D MOL for #<Metabolite:0x00007fdb71aa51c8>

3D SDF for #<Metabolite:0x00007fdb71aa51c8>

3D-SDF for #<Metabolite:0x00007fdb71aa51c8>

PDB for #<Metabolite:0x00007fdb71aa51c8>

3D PDB for #<Metabolite:0x00007fdb71aa51c8>

SMILES for #<Metabolite:0x00007fdb71aa51c8>

INCHI for #<Metabolite:0x00007fdb71aa51c8>

Structure for #<Metabolite:0x00007fdb71aa51c8>

3D Structure for #<Metabolite:0x00007fdb71aa51c8>