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Showing metabocard for Methoxyethane (HMDB0254546)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 13:54:19 UTC
Update Date2021-09-26 23:08:37 UTC
HMDB IDHMDB0254546
Secondary Accession NumbersNone
Metabolite Identification
Common NameMethoxyethane
Descriptionmethoxyethane, also known as C2H5OCH3, 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. Based on a literature review a significant number of articles have been published on methoxyethane. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methoxyethane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methoxyethane is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0254546 (Methoxyethane)


  Mrv1652307232001222D          

  4  3  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   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
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
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3D MOL for HMDB0254546 (Methoxyethane)

HMDB0254546
     RDKit          3D
Methoxyethane
 12 11  0  0  0  0  0  0  0  0999 V2000
    1.7627   -0.2336    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3604    0.2602   -0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5763   -0.5027    0.5122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8417    0.0456    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0044   -1.1464   -0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9313   -0.3972    1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407    0.5813   -0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1128    0.2344   -1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2975    1.2876    0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6292   -0.5222    0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8357    1.1229    0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0269    0.0361   -0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  2  9  1  0
  4 10  1  0
  4 11  1  0
  4 12  1  0
M  END
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3D SDF for HMDB0254546 (Methoxyethane)


  Mrv1652307232001222D          

  4  3  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   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
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254546

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC

> <INCHI_IDENTIFIER>
InChI=1S/C3H8O/c1-3-4-2/h3H2,1-2H3

> <INCHI_KEY>
XOBKSJJDNFUZPF-UHFFFAOYSA-N

> <FORMULA>
C3H8O

> <MOLECULAR_WEIGHT>
60.095

> <EXACT_MASS>
60.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
7.305075900065127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methoxyethane

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
0.4813573896666667

> <ALOGPS_LOGS>
0.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.098852696516563

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
17.7611

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methoxyethane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0254546 (Methoxyethane)

HMDB0254546
     RDKit          3D
Methoxyethane
 12 11  0  0  0  0  0  0  0  0999 V2000
    1.7627   -0.2336    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3604    0.2602   -0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5763   -0.5027    0.5122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8417    0.0456    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0044   -1.1464   -0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9313   -0.3972    1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407    0.5813   -0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1128    0.2344   -1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2975    1.2876    0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6292   -0.5222    0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8357    1.1229    0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0269    0.0361   -0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  2  9  1  0
  4 10  1  0
  4 11  1  0
  4 12  1  0
M  END
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PDB for HMDB0254546 (Methoxyethane)

HEADER    PROTEIN                                 23-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-JUL-20         0                                  
HETATM    1  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0254546 (Methoxyethane)

COMPND    HMDB0254546
HETATM    1  C1  UNL     1       1.763  -0.234   0.012  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.360   0.260  -0.221  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.576  -0.503   0.512  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.842   0.046   0.218  1.00  0.00           C  
HETATM    5  H1  UNL     1       2.004  -1.146  -0.551  1.00  0.00           H  
HETATM    6  H2  UNL     1       1.931  -0.397   1.097  1.00  0.00           H  
HETATM    7  H3  UNL     1       2.441   0.581  -0.380  1.00  0.00           H  
HETATM    8  H4  UNL     1       0.113   0.234  -1.301  1.00  0.00           H  
HETATM    9  H5  UNL     1       0.298   1.288   0.195  1.00  0.00           H  
HETATM   10  H6  UNL     1      -2.629  -0.522   0.775  1.00  0.00           H  
HETATM   11  H7  UNL     1      -1.836   1.123   0.523  1.00  0.00           H  
HETATM   12  H8  UNL     1      -2.027   0.036  -0.879  1.00  0.00           H  
CONECT    1    2    5    6    7
CONECT    2    3    8    9
CONECT    3    4
CONECT    4   10   11   12
END
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SMILES for HMDB0254546 (Methoxyethane)

CCOC
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INCHI for HMDB0254546 (Methoxyethane)

InChI=1S/C3H8O/c1-3-4-2/h3H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-MethoxyethaneChEBI
AethylmethylaetherChEBI
C2H5OCH3ChEBI
MethoxyethanChEBI
Methyl ethyl etherChEBI
MethylaethylaetherChEBI
Ethyl methyl etherMeSH
Chemical FormulaC3H8O
Average Molecular Weight60.095
Monoisotopic Molecular Weight60.057514878
IUPAC Namemethoxyethane
Traditional Namemethoxyethane
CAS Registry NumberNot Available
SMILES
CCOC
InChI Identifier
InChI=1S/C3H8O/c1-3-4-2/h3H2,1-2H3
InChI KeyXOBKSJJDNFUZPF-UHFFFAOYSA-N
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
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.59ALOGPS
logP0.48ChemAxon
logS0.22ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity17.76 m³·mol⁻¹ChemAxon
Polarizability7.31 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+120.10530932474
DeepCCS[M-H]-118.2130932474
DeepCCS[M-2H]-153.75130932474
DeepCCS[M+Na]+128.15730932474
AllCCS[M+H]+121.432859911
AllCCS[M+H-H2O]+116.932859911
AllCCS[M+NH4]+125.632859911
AllCCS[M+Na]+126.832859911
AllCCS[M-H]-143.332859911
AllCCS[M+Na-2H]-150.232859911
AllCCS[M+HCOO]-157.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
MethoxyethaneCCOC564.8Standard polar33892256
MethoxyethaneCCOC405.7Standard non polar33892256
MethoxyethaneCCOC393.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methoxyethane GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ta-9000000000-3301f1945657bb4da5ad2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methoxyethane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-002b-9000000000-0b00224bc178f44fbcbe2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methoxyethane 10V, Positive-QTOFsplash10-03di-9000000000-d77d105290bbebf012ae2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methoxyethane 20V, Positive-QTOFsplash10-03di-9000000000-972ca42370938ba186292016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methoxyethane 40V, Positive-QTOFsplash10-03gi-9000000000-5b6373bacec81b0429c82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methoxyethane 10V, Negative-QTOFsplash10-0a4i-9000000000-6d5a655a1362dcc812392016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methoxyethane 20V, Negative-QTOFsplash10-0a4i-9000000000-9a478987426193cd30982016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methoxyethane 40V, Negative-QTOFsplash10-054o-9000000000-cbdd2c07442f25199a372016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methoxyethane 10V, Positive-QTOFsplash10-03fr-9000000000-a49c7de7c0e4253516932021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methoxyethane 20V, Positive-QTOFsplash10-03di-9000000000-074ff47542736898fc492021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methoxyethane 40V, Positive-QTOFsplash10-0002-9000000000-f9c8eb12a173a554f3492021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methoxyethane 10V, Negative-QTOFsplash10-0a4i-9000000000-28b1a4f33a69b25b3b122021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methoxyethane 20V, Negative-QTOFsplash10-0a4i-9000000000-10d62be719808df9860f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methoxyethane 40V, Negative-QTOFsplash10-0006-9000000000-452a5f79625d3401d4952021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10441
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMethoxyethane
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID39832
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]