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Showing NP-Card for Methylether (NP0047004)

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Record Information
Version1.0
Created at2022-03-17 20:33:02 UTC
Updated at2022-03-17 20:33:02 UTC
NP-MRD IDNP0047004
Secondary Accession NumbersNone
Natural Product Identification
Common NameMethylether
DescriptionMethylether, also known as DME or methoxymethane, belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups. An ether in which the oxygen atom is connected to two methyl groups. Methylether is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Methylether has been detected, but not quantified in, rosemaries. This could make methylether a potential biomarker for the consumption of these foods. It was first documented in 1992 (PMID: 16348771). Methylether is a potentially toxic compound.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047004 (Methylether)


  Mrv0541 02241221222D          

  3  2  0  0  0  0            999 V2000
    1.9520   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
M  END
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3D MOL for NP0047004 (Methylether)

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3D SDF for NP0047004 (Methylether)

  Mrv0541 02241221222D          

  3  2  0  0  0  0            999 V2000
    1.9520   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047004

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC

> <INCHI_IDENTIFIER>
InChI=1S/C2H6O/c1-3-2/h1-2H3

> <INCHI_KEY>
LCGLNKUTAGEVQW-UHFFFAOYSA-N

> <FORMULA>
C2H6O

> <MOLECULAR_WEIGHT>
46.0684

> <EXACT_MASS>
46.041864814

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
5.308486796620151

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methoxymethane

> <ALOGPS_LOGP>
-0.16

> <JCHEM_LOGP>
0.12454943499999985

> <ALOGPS_LOGS>
0.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.078907352503578

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
13.0125

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl ether

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0047004 (Methylether)
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PDB for NP0047004 (Methylether)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       3.644  -2.104   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.977  -1.334   0.000  0.00  0.00           C+0
CONECT    1    2    3                                                       
CONECT    2    1                                                            
CONECT    3    1                                                            
MASTER        0    0    0    0    0    0    0    0    3    0    4    0
END

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3D PDB for NP0047004 (Methylether)
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SMILES for NP0047004 (Methylether)
COC
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INCHI for NP0047004 (Methylether)
InChI=1S/C2H6O/c1-3-2/h1-2H3
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Synonyms
ValueSource
(CH3)2OChEBI
CH3-O-CH3ChEBI
Dimethyl oxideChEBI
DMEChEBI
MethoxymethaneChEBI
Methyl etherChEBI
OxybismethaneChEBI
Chemical FormulaC2H6O
Average Mass46.0684 Da
Monoisotopic Mass46.04186 Da
IUPAC Namemethoxymethane
Traditional Namemethyl ether
CAS Registry Number115-10-6
SMILES
COC
InChI Identifier
InChI=1S/C2H6O/c1-3-2/h1-2H3
InChI KeyLCGLNKUTAGEVQW-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 300 MHz, CCl4, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Salvia rosmarinusFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassEthers  
Direct ParentDialkyl ethers  
Alternative Parents
Substituents
  • Dialkyl ether
    • 

  • 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
logP-0.16ALOGPS
logP0.12ChemAxon
logS0.69ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity13.01 m³·mol⁻¹ChemAxon
Polarizability5.31 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0062107  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB006938  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC11144  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDimethyl_ether  
METLIN IDNot Available
PubChem Compound8254  
PDB IDNot Available
ChEBI ID28887  
Good Scents IDNot Available
References
General References
  1. Oremland RS, Culbertson CW: Evaluation of methyl fluoride and dimethyl ether as inhibitors of aerobic methane oxidation. Appl Environ Microbiol. 1992 Sep;58(9):2983-92. doi: 10.1128/aem.58.9.2983-2992.1992. [PubMed:16348771  ]