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Showing NP-Card for Dimethyl selenide (NP0047577)

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Record Information
Version1.0
Created at2022-03-17 20:42:27 UTC
Updated at2022-03-17 20:42:28 UTC
NP-MRD IDNP0047577
Secondary Accession NumbersNone
Natural Product Identification
Common NameDimethyl selenide
DescriptionDimethyl selenide, also known as selenobismethane or (CH3)2Se, belongs to the class of organic compounds known as selenoethers. These are organic compounds containing a selenoether group, with the general formula RseR' ( where R, R' are not H atoms). Dimethyl selenide is a drug. Dimethyl selenide is possibly neutral. Outside of the human body, Dimethyl selenide has been detected, but not quantified in, several different foods, such as breadnut tree seeds, almonds, globe artichokes, cashew nuts, and green vegetables. This could make dimethyl selenide a potential biomarker for the consumption of these foods. Dimethyl selenide is found in Allium spp. and Penicillium sp.. It was first documented in 1991 (PMID: 1652783). An organoselenium compound of two methyl groups covalently bound to a selenium (PMID: 15150252) (PMID: 15233545) (PMID: 20152423) (PMID: 21069149).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047577 (Dimethyl selenide)


  Mrv0541 05061306592D          

  3  2  0  0  0  0            999 V2000
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
M  END
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3D MOL for NP0047577 (Dimethyl selenide)

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3D SDF for NP0047577 (Dimethyl selenide)

  Mrv0541 05061306592D          

  3  2  0  0  0  0            999 V2000
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047577

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[Se]C

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

> <INCHI_KEY>
RVIXKDRPFPUUOO-UHFFFAOYSA-N

> <FORMULA>
C2H6Se

> <MOLECULAR_WEIGHT>
109.03

> <EXACT_MASS>
109.96347202

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
6.681577872472303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(methylselanyl)methane

> <ALOGPS_LOGP>
0.09

> <JCHEM_LOGP>
0.6333000000000002

> <ALOGPS_LOGS>
-0.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
24.2131

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethylselenide

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0047577 (Dimethyl selenide)
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PDB for NP0047577 (Dimethyl selenide)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3 Se   UNK     0       0.000   0.000   0.000  0.00  0.00          Se+0
CONECT    1    3                                                            
CONECT    2    3                                                            
CONECT    3    1    2                                                       
MASTER        0    0    0    0    0    0    0    0    3    0    4    0
END

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3D PDB for NP0047577 (Dimethyl selenide)
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SMILES for NP0047577 (Dimethyl selenide)
C[Se]C
Download
INCHI for NP0047577 (Dimethyl selenide)
InChI=1S/C2H6Se/c1-3-2/h1-2H3
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View in JSmol
Synonyms
ValueSource
(CH3)2SeChEBI
DimethylseleniumChEBI
Methyl selenideChEBI
Methyl seleniumChEBI
Selenium dimethylChEBI
SelenobismethaneChEBI
(Methylselanyl)methaneHMDB
Dimethyl-selenideHMDB
DimethylselenideHMDB
Methane, selenobis- (9ci)HMDB
Methyl selenide (8ci)HMDB
Methyl selenide, 8ciHMDB
Selenobis-methaneHMDB
Selenobismethane, 9ciHMDB
DMe-selenideHMDB
Dimethylselenide, 75Se-labeledHMDB
Chemical FormulaC2H6Se
Average Mass109.0300 Da
Monoisotopic Mass109.96347 Da
IUPAC Name(methylselanyl)methane
Traditional Namedimethylselenide
CAS Registry Number593-79-3
SMILES
C[Se]C
InChI Identifier
InChI=1S/C2H6Se/c1-3-2/h1-2H3
InChI KeyRVIXKDRPFPUUOO-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium cepaFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Allium fistulosumFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Allium sativumFooDB
Allium spp.Plant
Penicillium sp.Fungi
Chemical Taxonomy
Description Belongs to the class of organic compounds known as selenoethers. These are organic compounds containing a selenoether group, with the general formula RseR' ( where R, R' are not H atoms).
KingdomOrganic compounds  
Super ClassOrganometallic compounds  
ClassOrganometalloid compounds  
Sub ClassOrganoselenium compounds  
Direct ParentSelenoethers  
Alternative Parents
Substituents
  • Selenoether
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.09ALOGPS
logP0.63ChemAxon
logS-0.19ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity24.21 m³·mol⁻¹ChemAxon
Polarizability6.68 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0033212  
DrugBank IDDBMET01462  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011225  
KNApSAcK IDC00033776  
Chemspider ID11158  
KEGG Compound IDC02535  
BioCyc IDCPD-12005  
BiGG IDNot Available
Wikipedia LinkDimethyl selenide  
METLIN IDNot Available
PubChem Compound11648  
PDB IDNot Available
ChEBI ID4610  
Good Scents IDNot Available
References
General References
  1. Niess UM, Klein A: Dimethylselenide demethylation is an adaptive response to selenium deprivation in the archaeon Methanococcus voltae. J Bacteriol. 2004 Jun;186(11):3640-8. doi: 10.1128/JB.186.11.3640-3648.2004. [PubMed:15150252  ] 
  2. Hunter WJ, Kuykendall LD: Determination of dimethylselenide and dimethyldiselenide by gas chromatography-photoionization detection. J Chromatogr A. 2004 Jun 4;1038(1-2):295-7. doi: 10.1016/j.chroma.2004.03.005. [PubMed:15233545  ] 
  3. Nebbia C, Soffietti MG, Zittlau E, Fink-Gremmels J: Pathogenesis of sodium selenite and dimethylselenide acute toxicosis in pigs: cardiovascular changes. Res Vet Sci. 1991 May;50(3):269-72. doi: 10.1016/0034-5288(91)90122-5. [PubMed:1652783  ] 
  4. 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  ] 
  5. 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  ]