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Showing metabocard for Methyl vinyl ether (HMDB0254619)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 13:59:55 UTC
Update Date2021-09-26 23:08:43 UTC
HMDB IDHMDB0254619
Secondary Accession NumbersNone
Metabolite Identification
Common NameMethyl vinyl ether
DescriptionMethyl vinyl ether, also known as pvme polymer, belongs to the class of organic compounds known as organooxygen compounds. These are organic compounds containing a bond between a carbon atom and an oxygen atom. Methyl vinyl ether can be made by reaction of acetylene and methanol in presence of a base. Methyl vinyl ether also participates in [4+2] cycloaddition reactions. The toxicity of vinyl ethers has been heavily investigated because divinyl ether has been used as an anesthetic. Methyl vinyl ether is an extremely weak basic (essentially neutral) compound (based on its pKa). The alkene can be deprotonated adjacent to the oxygen attachment. It is prone to polymerization, leading to formation of polyvinyl ethers. A colorless gas, it is the simplest enol ether. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methyl vinyl ether is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methyl vinyl ether 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 HMDB0254619 (Methyl vinyl ether)


  Mrv1572004191601122D          

  4  3  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
M  END
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3D MOL for HMDB0254619 (Methyl vinyl ether)

HMDB0254619
     RDKit          3D
Methyl vinyl ether
 10  9  0  0  0  0  0  0  0  0999 V2000
    1.5396   -0.1111   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865   -0.3506    0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715   -0.7998    0.3512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3929    0.1860   -0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -0.2489   -1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4891    0.2310    0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6856   -0.2304    1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7625    0.4262   -1.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3806   -0.2106   -0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4790    1.1082    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  1  5  1  0
  1  6  1  0
  2  7  1  0
  4  8  1  0
  4  9  1  0
  4 10  1  0
M  END
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3D SDF for HMDB0254619 (Methyl vinyl ether)


  Mrv1572004191601122D          

  4  3  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254619

> <DATABASE_NAME>
hmdb

> <SMILES>
COC=C

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O/c1-3-4-2/h3H,1H2,2H3

> <INCHI_KEY>
XJRBAMWJDBPFIM-UHFFFAOYSA-N

> <FORMULA>
C3H6O

> <MOLECULAR_WEIGHT>
58.08

> <EXACT_MASS>
58.041864813

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
6.372050610100918

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methoxyethene

> <ALOGPS_LOGP>
0.49

> <JCHEM_LOGP>
0.6292238350000001

> <ALOGPS_LOGS>
-0.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.694293787247157

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
16.7047

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.56e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl vinyl ether

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0254619 (Methyl vinyl ether)

HMDB0254619
     RDKit          3D
Methyl vinyl ether
 10  9  0  0  0  0  0  0  0  0999 V2000
    1.5396   -0.1111   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865   -0.3506    0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715   -0.7998    0.3512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3929    0.1860   -0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -0.2489   -1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4891    0.2310    0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6856   -0.2304    1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7625    0.4262   -1.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3806   -0.2106   -0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4790    1.1082    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  1  5  1  0
  1  6  1  0
  2  7  1  0
  4  8  1  0
  4  9  1  0
  4 10  1  0
M  END
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PDB for HMDB0254619 (Methyl vinyl ether)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    4                                                       
CONECT    4    2    3                                                       
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0254619 (Methyl vinyl ether)

COMPND    HMDB0254619
HETATM    1  C1  UNL     1       1.540  -0.111  -0.080  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.587  -0.351   0.797  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.672  -0.800   0.351  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.393   0.186  -0.404  1.00  0.00           C  
HETATM    5  H1  UNL     1       1.386  -0.249  -1.132  1.00  0.00           H  
HETATM    6  H2  UNL     1       2.489   0.231   0.294  1.00  0.00           H  
HETATM    7  H3  UNL     1       0.686  -0.230   1.853  1.00  0.00           H  
HETATM    8  H4  UNL     1      -0.762   0.426  -1.273  1.00  0.00           H  
HETATM    9  H5  UNL     1      -2.381  -0.211  -0.636  1.00  0.00           H  
HETATM   10  H6  UNL     1      -1.479   1.108   0.229  1.00  0.00           H  
CONECT    1    2    2    5    6
CONECT    2    3    7
CONECT    3    4
CONECT    4    8    9   10
END
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SMILES for HMDB0254619 (Methyl vinyl ether)

COC=C
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INCHI for HMDB0254619 (Methyl vinyl ether)

InChI=1S/C3H6O/c1-3-4-2/h3H,1H2,2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
PVME polymerMeSH
Poly(vinyl methyl ether)MeSH
Poly(vinylmethylether)MeSH
Chemical FormulaC3H6O
Average Molecular Weight58.08
Monoisotopic Molecular Weight58.041864813
IUPAC Namemethoxyethene
Traditional Namemethyl vinyl ether
CAS Registry NumberNot Available
SMILES
COC=C
InChI Identifier
InChI=1S/C3H6O/c1-3-4-2/h3H,1H2,2H3
InChI KeyXJRBAMWJDBPFIM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organooxygen compounds. These are organic compounds containing a bond between a carbon atom and an oxygen atom.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassNot Available
Direct ParentOrganooxygen compounds
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
logP0.49ALOGPS
logP0.63ChemAxon
logS-0.36ALOGPS
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity16.7 m³·mol⁻¹ChemAxon
Polarizability6.37 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]+120.04430932474
DeepCCS[M-H]-118.14930932474
DeepCCS[M-2H]-153.61830932474
DeepCCS[M+Na]+128.02430932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl vinyl etherCOC=C612.7Standard polar33892256
Methyl vinyl etherCOC=C393.8Standard non polar33892256
Methyl vinyl etherCOC=C385.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methyl vinyl ether GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6r-9000000000-068e826cc4d9076a18152021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl vinyl ether 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 - Methyl vinyl ether 10V, Positive-QTOFsplash10-0a4i-9000000000-2332f10fa493e09110532016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl vinyl ether 20V, Positive-QTOFsplash10-0a4i-9000000000-242017484999eb39d2482016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl vinyl ether 40V, Positive-QTOFsplash10-004l-9000000000-cf33088b0d8dee6f3da92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl vinyl ether 10V, Negative-QTOFsplash10-0a4i-9000000000-cd73c4fd0d73037f1e3d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl vinyl ether 20V, Negative-QTOFsplash10-0a4i-9000000000-747b25491003dfd10b3a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl vinyl ether 40V, Negative-QTOFsplash10-052f-9000000000-ed996cc645f4229cea032016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl vinyl ether 10V, Positive-QTOFsplash10-0a4i-9000000000-ef10a134ffbf21cf722e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl vinyl ether 20V, Positive-QTOFsplash10-0a4i-9000000000-ef10a134ffbf21cf722e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl vinyl ether 40V, Positive-QTOFsplash10-0a4l-9000000000-3ece1032cfafedc53f342021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl vinyl ether 10V, Negative-QTOFsplash10-0a4i-9000000000-6e3379842f4da69e8e2b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl vinyl ether 20V, Negative-QTOFsplash10-0a4i-9000000000-6e3379842f4da69e8e2b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl vinyl ether 40V, Negative-QTOFsplash10-0006-9000000000-f7de43d1f5ed83fcf4102021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMethyl vinyl ether
METLIN IDNot Available
PubChem Compound7861
PDB IDNot Available
ChEBI IDNot Available
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 ]