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Showing metabocard for Vinyl ether (HMDB0259824)

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enzymes (2) Show 2 proteins
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 22:45:28 UTC
Update Date2021-10-01 23:46:46 UTC
HMDB IDHMDB0259824
Secondary Accession NumbersNone
Metabolite Identification
Common NameVinyl ether
DescriptionVinyl ether 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. Based on a literature review very few articles have been published on Vinyl ether. This compound has been identified in human blood as reported by (PMID: 31557052 ). Vinyl ether is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 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 HMDB0259824 (Vinyl ether)


  Mrv1652306231722462D          

  5  4  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
M  END
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3D MOL for HMDB0259824 (Vinyl ether)

HMDB0259824
     RDKit          3D
Vinyl ether
 11 10  0  0  0  0  0  0  0  0999 V2000
   -1.8876   -0.2635   -0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9925   -0.0087    0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745    0.9981    0.2481 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0335    0.7613   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8425   -0.2087   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6212   -1.0649   -0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    0.2689   -1.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9717   -0.5830    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215    1.3700   -1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7355   -0.4154   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6885   -0.8541    0.6571 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
  4  5  2  3
  1  6  1  0
  1  7  1  0
  2  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
M  END
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3D SDF for HMDB0259824 (Vinyl ether)


  Mrv1652306231722462D          

  5  4  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259824

> <DATABASE_NAME>
hmdb

> <SMILES>
C=COC=C

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O/c1-3-5-4-2/h3-4H,1-2H2

> <INCHI_KEY>
QYKIQEUNHZKYBP-UHFFFAOYSA-N

> <FORMULA>
C4H6O

> <MOLECULAR_WEIGHT>
70.091

> <EXACT_MASS>
70.041864813

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
7.552110319155568

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(ethenyloxy)ethene

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
1.133898235

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.121333375706464

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
20.3969

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vinyl ether

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0259824 (Vinyl ether)

HMDB0259824
     RDKit          3D
Vinyl ether
 11 10  0  0  0  0  0  0  0  0999 V2000
   -1.8876   -0.2635   -0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9925   -0.0087    0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745    0.9981    0.2481 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0335    0.7613   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8425   -0.2087   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6212   -1.0649   -0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    0.2689   -1.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9717   -0.5830    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215    1.3700   -1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7355   -0.4154   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6885   -0.8541    0.6571 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
  4  5  2  3
  1  6  1  0
  1  7  1  0
  2  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
M  END
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PDB for HMDB0259824 (Vinyl ether)

HEADER    PROTEIN                                 23-JUN-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-JUN-17         0                                  
HETATM    1  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  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    5                                                       
CONECT    5    4                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0259824 (Vinyl ether)

COMPND    HMDB0259824
HETATM    1  C1  UNL     1      -1.888  -0.264  -0.490  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.993  -0.009   0.433  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.075   0.998   0.248  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.033   0.761  -0.520  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.843  -0.209  -0.200  1.00  0.00           C  
HETATM    6  H1  UNL     1      -2.621  -1.065  -0.347  1.00  0.00           H  
HETATM    7  H2  UNL     1      -1.974   0.269  -1.424  1.00  0.00           H  
HETATM    8  H3  UNL     1      -0.972  -0.583   1.335  1.00  0.00           H  
HETATM    9  H4  UNL     1       1.222   1.370  -1.369  1.00  0.00           H  
HETATM   10  H5  UNL     1       2.736  -0.415  -0.802  1.00  0.00           H  
HETATM   11  H6  UNL     1       1.689  -0.854   0.657  1.00  0.00           H  
CONECT    1    2    2    6    7
CONECT    2    3    8
CONECT    3    4
CONECT    4    5    5    9
CONECT    5   10   11
END
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SMILES for HMDB0259824 (Vinyl ether)

C=COC=C
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INCHI for HMDB0259824 (Vinyl ether)

InChI=1S/C4H6O/c1-3-5-4-2/h3-4H,1-2H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Divinyl etherMeSH
Divinyl oxideMeSH
Ether, vinylMeSH
Chemical FormulaC4H6O
Average Molecular Weight70.091
Monoisotopic Molecular Weight70.041864813
IUPAC Name(ethenyloxy)ethene
Traditional Namevinyl ether
CAS Registry NumberNot Available
SMILES
C=COC=C
InChI Identifier
InChI=1S/C4H6O/c1-3-5-4-2/h3-4H,1-2H2
InChI KeyQYKIQEUNHZKYBP-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 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
logP1.43ALOGPS
logP1.13ChemAxon
logS-1.4ALOGPS
pKa (Strongest Basic)-5.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity20.4 m³·mol⁻¹ChemAxon
Polarizability7.55 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
AllCCS[M+H]+121.33832859911
AllCCS[M+H-H2O]+116.77432859911
AllCCS[M+Na]+126.83332859911
AllCCS[M+NH4]+125.60132859911
AllCCS[M-H]-130.09432859911
AllCCS[M+Na-2H]-135.72532859911
AllCCS[M+HCOO]-141.90132859911
DeepCCS[M+H]+123.12730932474
DeepCCS[M-H]-121.06730932474
DeepCCS[M-2H]-156.88930932474
DeepCCS[M+Na]+131.29630932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Vinyl etherC=COC=C886.0Standard polar33892256
Vinyl etherC=COC=C490.5Standard non polar33892256
Vinyl etherC=COC=C473.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Vinyl ether GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9000000000-1af296622177b648d97a2017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 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 - Vinyl ether 10V, Positive-QTOFsplash10-00di-9000000000-f0b3b0b25390d0aa63742017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinyl ether 20V, Positive-QTOFsplash10-00di-9000000000-8e7f18f1082b5770b9822017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinyl ether 40V, Positive-QTOFsplash10-00ba-9000000000-37ee04aea925da95ac382017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinyl ether 10V, Negative-QTOFsplash10-014i-9000000000-6552ccf07fe7919a6b8b2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinyl ether 20V, Negative-QTOFsplash10-014i-9000000000-b0185233c365b3861dda2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinyl ether 40V, Negative-QTOFsplash10-0006-9000000000-0cb0c6c84e128aadad8b2017-07-26Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart 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 IDDB13690
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID7733
KEGG Compound IDC17721
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkVinyl ether
METLIN IDNot Available
PubChem CompoundNot Available
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 ]

Enzymes

Enzyme Details
1. Plasmanylethanolamine desaturase
General function:
Not Available
Specific function:
Plasmanylethanolamine desaturase involved in plasmalogen biogenesis in the endoplasmic reticulum membrane (PubMed:31604315, PubMed:32209662). Plasmalogens are glycerophospholipids with a hydrocarbon chain linked by a vinyl ether bond at the glycerol sn-1 position, and are involved in antioxidative and signaling mechanisms (PubMed:31604315).
Gene Name:
PEDS1
Uniprot ID:
A5PLL7
Molecular weight:
31134.705
Enzyme Details
2. Plasmanylethanolamine desaturase
General function:
Not Available
Specific function:
Plasmanylethanolamine desaturase involved in plasmalogen biogenesis in the membrane, required for light-induced carotenogenesis (PubMed:12519205, PubMed:18310035, PubMed:22267513, PubMed:31604315). Plasmalogens are glycerophospholipids with a hydrocarbon chain linked by a vinyl ether bond at the glycerol sn-1 position, and are involved in antioxidative and signaling mechanisms, most precisely in sensing photooxidative stress through singlet oxygen (PubMed:31604315). Participates in the light-dependent inactivation of the antisigma factor CarR (PubMed:12519205, PubMed:18310035). Mediates signaling by singlet oxygen, generated via photoexcited protoporphyrin IX (PubMed:22267513).
Gene Name:
CARF
Uniprot ID:
Q9AE87
Molecular weight:
31210.15