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Showing metabocard for 1,2-Dimethoxyethane (HMDB0244080)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:16:20 UTC
Update Date2021-09-26 22:51:34 UTC
HMDB IDHMDB0244080
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,2-Dimethoxyethane
Description1,2-Dimethoxyethane, also known as DME or glyme, 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 1,2-Dimethoxyethane. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2-dimethoxyethane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,2-Dimethoxyethane 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 HMDB0244080 (1,2-Dimethoxyethane)


  Mrv0541 02231215422D          

  6  5  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    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
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0244080 (1,2-Dimethoxyethane)

HMDB0244080
     RDKit          3D
1,2-Dimethoxyethane
 16 15  0  0  0  0  0  0  0  0999 V2000
   -2.5693   -0.1751   -0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5019    0.6255   -0.6567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034    0.2121    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968    1.0039   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9458    0.6970    0.4486 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118   -0.6356    0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4988    0.0393   -0.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6467    0.0215    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2827   -1.2366   -0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6097    0.3658    1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3201   -0.8842   -0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9954    0.7927   -1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    2.0795   -0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2409   -0.7632    0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4894   -1.2837    0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167   -0.8589   -0.7821 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
  4  5  1  0
  5  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  6 14  1  0
  6 15  1  0
  6 16  1  0
M  END
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3D SDF for HMDB0244080 (1,2-Dimethoxyethane)


  Mrv0541 02231215422D          

  6  5  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    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
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244080

> <DATABASE_NAME>
hmdb

> <SMILES>
COCCOC

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3

> <INCHI_KEY>
XTHFKEDIFFGKHM-UHFFFAOYSA-N

> <FORMULA>
C4H10O2

> <MOLECULAR_WEIGHT>
90.121

> <EXACT_MASS>
90.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
10.304193398777254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dimethoxyethane

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
0.07757392666666685

> <ALOGPS_LOGS>
0.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8158199315167853

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
24.055999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-dimethoxyethane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0244080 (1,2-Dimethoxyethane)

HMDB0244080
     RDKit          3D
1,2-Dimethoxyethane
 16 15  0  0  0  0  0  0  0  0999 V2000
   -2.5693   -0.1751   -0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5019    0.6255   -0.6567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034    0.2121    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968    1.0039   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9458    0.6970    0.4486 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118   -0.6356    0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4988    0.0393   -0.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6467    0.0215    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2827   -1.2366   -0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6097    0.3658    1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3201   -0.8842   -0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9954    0.7927   -1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    2.0795   -0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2409   -0.7632    0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4894   -1.2837    0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167   -0.8589   -0.7821 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
  4  5  1  0
  5  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  6 14  1  0
  6 15  1  0
  6 16  1  0
M  END
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PDB for HMDB0244080 (1,2-Dimethoxyethane)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.976   2.104   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.977   1.334   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0244080 (1,2-Dimethoxyethane)

COMPND    HMDB0244080
HETATM    1  C1  UNL     1      -2.569  -0.175  -0.208  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.502   0.625  -0.657  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.403   0.212   0.137  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.797   1.004  -0.258  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.946   0.697   0.449  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.312  -0.636   0.287  1.00  0.00           C  
HETATM    7  H1  UNL     1      -3.499   0.039  -0.742  1.00  0.00           H  
HETATM    8  H2  UNL     1      -2.647   0.022   0.893  1.00  0.00           H  
HETATM    9  H3  UNL     1      -2.283  -1.237  -0.410  1.00  0.00           H  
HETATM   10  H4  UNL     1      -0.610   0.366   1.214  1.00  0.00           H  
HETATM   11  H5  UNL     1      -0.320  -0.884  -0.122  1.00  0.00           H  
HETATM   12  H6  UNL     1       0.995   0.793  -1.332  1.00  0.00           H  
HETATM   13  H7  UNL     1       0.536   2.080  -0.101  1.00  0.00           H  
HETATM   14  H8  UNL     1       3.241  -0.763   0.886  1.00  0.00           H  
HETATM   15  H9  UNL     1       1.489  -1.284   0.676  1.00  0.00           H  
HETATM   16  H10 UNL     1       2.517  -0.859  -0.782  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3
CONECT    3    4   10   11
CONECT    4    5   12   13
CONECT    5    6
CONECT    6   14   15   16
END
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SMILES for HMDB0244080 (1,2-Dimethoxyethane)

COCCOC
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INCHI for HMDB0244080 (1,2-Dimethoxyethane)

InChI=1S/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,2-DimethoxyethanChEBI
2,5-DioxahexaneChEBI
alpha,beta-DimethoxyethaneChEBI
CH3OCH2CH2OCH3ChEBI
Dimethyl cellosolveChEBI
DMEChEBI
EgdmeChEBI
Ethylene glycol dimethyl etherChEBI
EthylenglycoldimethyletherChEBI
EthylenglykoldimethyletherChEBI
GlymeChEBI
MonoglymeChEBI
a,b-DimethoxyethaneGenerator
Α,β-dimethoxyethaneGenerator
1,2-Dimethoxyethane, conjugate monoacidMeSH
DimethoxyethaneMeSH
Chemical FormulaC4H10O2
Average Molecular Weight90.121
Monoisotopic Molecular Weight90.068079564
IUPAC Name1,2-dimethoxyethane
Traditional Name1,2-dimethoxyethane
CAS Registry NumberNot Available
SMILES
COCCOC
InChI Identifier
InChI=1S/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3
InChI KeyXTHFKEDIFFGKHM-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
logP0.03ALOGPS
logP0.078ChemAxon
logS0.3ALOGPS
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity24.06 m³·mol⁻¹ChemAxon
Polarizability10.3 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]+124.86230932474
DeepCCS[M-H]-122.94330932474
DeepCCS[M-2H]-158.69930932474
DeepCCS[M+Na]+133.15630932474
AllCCS[M+H]+124.032859911
AllCCS[M+H-H2O]+119.632859911
AllCCS[M+NH4]+128.132859911
AllCCS[M+Na]+129.332859911
AllCCS[M-H]-129.932859911
AllCCS[M+Na-2H]-134.732859911
AllCCS[M+HCOO]-140.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,2-DimethoxyethaneCOCCOC862.2Standard polar33892256
1,2-DimethoxyethaneCOCCOC632.6Standard non polar33892256
1,2-DimethoxyethaneCOCCOC622.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1,2-Dimethoxyethane EI-B (Non-derivatized)splash10-0002-9000000000-fb23817a9a7dde12c2512017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,2-Dimethoxyethane EI-B (Non-derivatized)splash10-0002-9000000000-256f9da6e8dd5f90a0802017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,2-Dimethoxyethane EI-B (Non-derivatized)splash10-0002-9000000000-9d89e291c41e163a94822017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,2-Dimethoxyethane EI-B (Non-derivatized)splash10-0002-9000000000-e7b250fec25ad146c6022017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,2-Dimethoxyethane CI-B (Non-derivatized)splash10-0006-9000000000-7993f9728d5a321511392017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,2-Dimethoxyethane EI-B (Non-derivatized)splash10-0002-9000000000-9c300010e3c16fa1cacd2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,2-Dimethoxyethane EI-B (Non-derivatized)splash10-0002-9000000000-036857e2ba9f5826263b2017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Dimethoxyethane GC-MS (Non-derivatized) - 70eV, Positivesplash10-052e-9000000000-acb3d74d6e05b04c0cb52021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Dimethoxyethane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethoxyethane 10V, Positive-QTOFsplash10-0006-9000000000-1f3c23864e61e09ba7d42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethoxyethane 20V, Positive-QTOFsplash10-0006-9000000000-5404d4ddc8b93b7d64f82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethoxyethane 40V, Positive-QTOFsplash10-0a5c-9000000000-b26886489e270735ae3c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethoxyethane 10V, Negative-QTOFsplash10-000i-9000000000-d306c4b13e5237627abd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethoxyethane 20V, Negative-QTOFsplash10-000i-9000000000-4579c44fb3976dbe4ca72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethoxyethane 40V, Negative-QTOFsplash10-0a4l-9000000000-dbd234755a2d74b7b9332016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethoxyethane 10V, Positive-QTOFsplash10-0a4i-9000000000-40970ba7f20826d313162021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethoxyethane 20V, Positive-QTOFsplash10-0a4i-9000000000-7796a3425698bab254e62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethoxyethane 40V, Positive-QTOFsplash10-0a4j-9000000000-d0053628952ab91cf6542021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethoxyethane 10V, Negative-QTOFsplash10-000i-9000000000-5898807268d208d944032021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethoxyethane 20V, Negative-QTOFsplash10-0a5i-9000000000-25e28daa3d6c97e2d7da2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethoxyethane 40V, Negative-QTOFsplash10-0006-9000000000-8194c8b81c0a5069e9102021-10-12Wishart 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 IDDB01749
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID13836589
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1,2-dimethoxyethane
METLIN IDNot Available
PubChem Compound8071
PDB IDNot Available
ChEBI ID42263
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1246111
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 ]