MiMeDB: Showing metabocard for bis-(methylthio)methane (MMDBc0033466)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:49:48 UTC

Update Date

2022-08-31 22:36:16 UTC

MiMeDB ID

MMDBc0033466

Metabolite Identification

Common Name

bis-(methylthio)methane

Description

Bis(methylthio)methane is found in animal foods. Bis(methylthio)methane is a odorous constituent of white truffle (Tuber magnatum); volatile component of some cheeses and boiled beef aroma. Also found in milk, fish oils, shitake mushroom, truffles, prawns and lobster. Bis(methylthio)methane is an important off-flavour component of foods. Bis(methylthio)methane is used in seasonings. It is used as a primary aromatic ingredient in truffle oil when combined in an olive oil base

Structure

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

Synonyms

Not Available

Chemical Formula

C₃H₈S₂

Average Molecular Weight

108.226

Monoisotopic Molecular Weight

108.006741636

IUPAC Name

bis(methylsulfanyl)methane

Traditional Name

2,4-dithiapentane

CAS Registry Number

1618-26-4

SMILES

CSCSC

InChI Identifier

InChI=1S/C3H8S2/c1-4-3-5-2/h3H2,1-2H3

InChI Key

LOCDPORVFVOGCR-UHFFFAOYSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	2.72 g/L	ALOGPS
logP	1.21	ALOGPS
logP	1.82	ChemAxon
logS	-1.6	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	31.01 m³·mol⁻¹	ChemAxon
Polarizability	12.35 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
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-08fs-9200000000-7c75cafa0c32de95f9ba	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	splash10-0a4i-0900000000-c2a561a16dae256f0727	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-6900000000-9f7ee5de77bd84846ef4	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0005-9100000000-7130a435522e48160737	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0bt9-9700000000-2ef2159161a621d07dcd	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4l-7900000000-c498cad93f54c3487803	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9300000000-15c0cea41425a67983f2	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-3900000000-60f48964fc797e9375b7	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dj-9000000000-1b9d1acf156faebdaeeb	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9000000000-e8302e7ce3d65e4d9ffc	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-b6cb82ca66d1c0b0f111	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052b-9800000000-aba0e01bf603968edfcd	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0007-9000000000-2f8b357b6dff857b0362	2021-09-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, experimental)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Fungi	Ascomycota	1	Human Feces	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details
Plant		Agaricus bisporus	FooDB	31437929	details
Plant		Pleurotus ostreatus	FooDB	31437929	details

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	24811995	details

External Links

Not Available

References

Synthesis Reference

Not Available

General References

Trost BM, Nubling C: An asymmetric approach to 2-deoxynucleosides via organosulfur building blocks as chemical chameleons. Carbohydr Res. 1990 Jul 15;202:1-12. doi: 10.1016/0008-6215(90)84067-5. [PubMed:2224884 ]
Awaleh MO, Badia A, Brisse F: One-dimensional coordination polymers incorporating silver(I) perfluorocarboxylate cuboctahedral clusters and the bis(methylthio)methane ligand. Inorg Chem. 2007 Apr 16;46(8):3185-91. doi: 10.1021/ic062232q. Epub 2007 Mar 16. [PubMed:17361998 ]
Awaleh MO, Baril-Robert F, Reber C, Badia A, Brosse F: Gold(I)-dithioether supramolecular polymers: synthesis, characterization, and luminescence. Inorg Chem. 2008 Apr 21;47(8):2964-74. doi: 10.1021/ic701275k. [PubMed:18366159 ]
Gereben O, Pusztai L: Molecular conformations and the liquid structure in bis(methylthio)methane and diethyl sulfide: diffraction experiments vs molecular dynamics simulations. J Phys Chem B. 2012 Aug 2;116(30):9114-21. doi: 10.1021/jp3040117. Epub 2012 Jul 13. [PubMed:22746696 ]
Yannai, Shmuel (2004). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. Boca Raton: Chapman & Hall/CRC..

Showing metabocard for bis-(methylthio)methane (MMDBc0033466)

MOL for #<Metabolite:0x000055b76dc35cd8>

3D MOL for #<Metabolite:0x000055b76dc35cd8>

3D SDF for #<Metabolite:0x000055b76dc35cd8>

3D-SDF for #<Metabolite:0x000055b76dc35cd8>

PDB for #<Metabolite:0x000055b76dc35cd8>

3D PDB for #<Metabolite:0x000055b76dc35cd8>

SMILES for #<Metabolite:0x000055b76dc35cd8>

INCHI for #<Metabolite:0x000055b76dc35cd8>

Structure for #<Metabolite:0x000055b76dc35cd8>

3D Structure for #<Metabolite:0x000055b76dc35cd8>