MiMeDB: Showing metabocard for Dimethyl selenide (MMDBc0053093)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-05-16 21:14:06 UTC

Update Date

2022-09-01 02:19:39 UTC

MiMeDB ID

MMDBc0053093

Metabolite Identification

Common Name

Dimethyl selenide

Description

Dimethyl selenide is found in onion-family vegetables. Dimethyl selenide is a constituent of Allium species.

Structure

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

Synonyms

Not Available

Chemical Formula

C₂H₆Se

Average Molecular Weight

109.03

Monoisotopic Molecular Weight

109.96347202

IUPAC Name

(methylselanyl)methane

Traditional Name

dimethylselenide

CAS Registry Number

Not Available

SMILES

C[Se]C

InChI Identifier

InChI=1S/C2H6Se/c1-3-2/h1-2H3

InChI Key

RVIXKDRPFPUUOO-UHFFFAOYSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	71 g/L	ALOGPS
logP	0.09	ALOGPS
logP	0.63	ChemAxon
logS	-0.19	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	24.21 m³·mol⁻¹	ChemAxon
Polarizability	6.68 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	splash10-0a4l-5900000000-717b45f25e8f72124e71	2017-09-01	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	splash10-03di-0900000000-f33023a1a99a7f5816ad	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0900000000-52f4296a65752e430fce	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-0900000000-a3cb6690b98976ee60da	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4l-8900000000-3b964e17a5bd7ef922c2	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1900000000-dd3e52051b2f8b997e36	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-1900000000-18c7fa02391df77a4a07	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-ec8a01ba12387f3ddbc5	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-ec8a01ba12387f3ddbc5	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-6900000000-d92a4700e64f1804481f	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0900000000-db34d4f3e1e3d0120539	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0900000000-db34d4f3e1e3d0120539	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9300000000-8a89ca2c13ff13bd5e66	2021-09-24	View 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

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

#<MetaboliteProteinLink:0x000055b76de469f0>

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

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

Not Available

References

Synthesis Reference

Not Available

General References

Ip C, Ganther HE: Activity of methylated forms of selenium in cancer prevention. Cancer Res. 1990 Feb 15;50(4):1206-11. [PubMed:2105164 ]
Magos L, Tandon SK, Webb M, Snowden R: The effects of treatment with selenite before and after the administration of [75Se]selenite on the exhalation of [75Se]dimethylselenide. Toxicol Lett. 1987 Apr;36(2):167-72. doi: 10.1016/0378-4274(87)90181-0. [PubMed:3576647 ]
Bueno M, Pannier F: Quantitative analysis of volatile selenium metabolites in normal urine by headspace solid phase microextraction gas chromatography-inductively coupled plasma mass spectrometry. Talanta. 2009 May 15;78(3):759-63. doi: 10.1016/j.talanta.2008.12.044. Epub 2008 Dec 30. [PubMed:19269425 ]
Bayse CA, Antony S: Modeling the oxidation of ebselen and other organoselenium compounds using explicit solvent networks. J Phys Chem A. 2009 May 14;113(19):5780-5. doi: 10.1021/jp901880n. [PubMed:19374403 ]
Ohta Y, Kobayashi Y, Konishi S, Hirano S: Speciation analysis of selenium metabolites in urine and breath by HPLC- and GC-inductively coupled plasma-MS after administration of selenomethionine and methylselenocysteine to rats. Chem Res Toxicol. 2009 Nov;22(11):1795-801. doi: 10.1021/tx900202m. [PubMed:19715347 ]
Winkel L, Feldmann J, Meharg AA: Quantitative and qualitative trapping of volatile methylated selenium species entrained through nitric acid. Environ Sci Technol. 2010 Jan 1;44(1):382-7. doi: 10.1021/es902345m. [PubMed:19950978 ]
Campillo N, Penalver R, Hernandez-Cordoba M: Determination of dimethylselenide and dimethyldiselenide in milk and milk by-products by solid-phase microextraction and gas chromatography with atomic emission detection. Talanta. 2010 Mar 15;80(5):1856-61. doi: 10.1016/j.talanta.2009.10.034. Epub 2009 Oct 24. [PubMed:20152423 ]
Krittaphol W, McDowell A, Thomson CD, Mikov M, Fawcett JP: Biotransformation of L-selenomethionine and selenite in rat gut contents. Biol Trace Elem Res. 2011 Feb;139(2):188-96. doi: 10.1007/s12011-010-8653-x. Epub 2010 Mar 13. [PubMed:20229173 ]
Gabel-Jensen C, Lunoe K, Gammelgaard B: Formation of methylselenol, dimethylselenide and dimethyldiselenide in in vitro metabolism models determined by headspace GC-MS. Metallomics. 2010 Feb;2(2):167-73. doi: 10.1039/b914255j. Epub 2010 Jan 7. [PubMed:21069149 ]
Goenaga-Infante H, Kassam S, Stokes E, Hopley C, Joel SP: Capabilities of HPLC with APEX-Q nebulisation ICP-MS and ESI MS/MS to compare selenium uptake and speciation of non-malignant with different B cell lymphoma lines. Anal Bioanal Chem. 2011 Feb;399(5):1789-97. doi: 10.1007/s00216-010-4474-1. Epub 2010 Dec 8. [PubMed:21140135 ]
Ghasemi E, Sillanpaa M, Najafi NM: Headspace hollow fiber protected liquid-phase microextraction combined with gas chromatography-mass spectroscopy for speciation and determination of volatile organic compounds of selenium in environmental and biological samples. J Chromatogr A. 2011 Jan 21;1218(3):380-6. doi: 10.1016/j.chroma.2010.12.005. Epub 2010 Dec 9. [PubMed:21185031 ]
Tsopelas F, Tsantili-Kakoulidou A, Ochsenkuhn-Petropoulou M: Exploring the elution mechanism of selenium species on liquid chromatography. J Sep Sci. 2011 Feb;34(4):376-84. doi: 10.1002/jssc.201000771. Epub 2011 Jan 24. [PubMed:21259435 ]
Krittaphol W, Wescombe PA, Thomson CD, McDowell A, Tagg JR, Fawcett JP: Metabolism of L-selenomethionine and selenite by probiotic bacteria: in vitro and in vivo studies. Biol Trace Elem Res. 2011 Dec;144(1-3):1358-69. doi: 10.1007/s12011-011-9057-2. Epub 2011 Apr 15. [PubMed:21494803 ]
Sovova K, Shestivska V, Spanel P: Real-time quantification of traces of biogenic volatile selenium compounds in humid air by selected ion flow tube mass spectrometry. Anal Chem. 2012 Jun 5;84(11):4979-83. doi: 10.1021/ac300609m. Epub 2012 May 18. [PubMed:22548680 ]
Ghasemi E, Farahani H: Head space solid phase microextraction based on nano-structured lead dioxide: application to the speciation of volatile organoselenium in environmental and biological samples. J Chromatogr A. 2012 Oct 5;1258:16-20. doi: 10.1016/j.chroma.2012.08.027. Epub 2012 Aug 15. [PubMed:22939459 ]
Kagami T, Narita T, Kuroda M, Notaguchi E, Yamashita M, Sei K, Soda S, Ike M: Effective selenium volatilization under aerobic conditions and recovery from the aqueous phase by Pseudomonas stutzeri NT-I. Water Res. 2013 Mar 1;47(3):1361-8. doi: 10.1016/j.watres.2012.12.001. Epub 2012 Dec 12. [PubMed:23270669 ]
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 Dimethyl selenide (MMDBc0053093)

MOL for #<Metabolite:0x000055b76dcabaa0>

3D MOL for #<Metabolite:0x000055b76dcabaa0>

3D SDF for #<Metabolite:0x000055b76dcabaa0>

3D-SDF for #<Metabolite:0x000055b76dcabaa0>

PDB for #<Metabolite:0x000055b76dcabaa0>

3D PDB for #<Metabolite:0x000055b76dcabaa0>

SMILES for #<Metabolite:0x000055b76dcabaa0>

INCHI for #<Metabolite:0x000055b76dcabaa0>

Structure for #<Metabolite:0x000055b76dcabaa0>

3D Structure for #<Metabolite:0x000055b76dcabaa0>