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Showing metabocard for 2,2-Dimethyloxirane (HMDB0034431)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:16:35 UTC
Update Date2023-02-21 17:24:14 UTC
HMDB IDHMDB0034431
Secondary Accession Numbers
  • HMDB34431
Metabolite Identification
Common Name2,2-Dimethyloxirane
Description2,2-Dimethyloxirane, also known as 2-MEP, belongs to the class of organic compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms). 2,2-Dimethyloxirane has been detected, but not quantified in, herbs and spices. This could make 2,2-dimethyloxirane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,2-Dimethyloxirane.
Structure
Data?1677000254
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034431 (2,2-Dimethyloxirane)


  Mrv0541 05061307482D          

  5  5  0  0  0  0            999 V2000
    0.8701    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3938    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
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3D MOL for HMDB0034431 (2,2-Dimethyloxirane)

HMDB0034431
     RDKit          3D
2,2-Dimethyloxirane
 13 13  0  0  0  0  0  0  0  0999 V2000
    1.3949   -0.0444    0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0554   -0.0852   -0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100    1.2248   -0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8010   -1.3031   -0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0529   -0.9980   -1.2405 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9708    0.7900   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3351    0.1921    1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8852   -1.0219    0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5082    1.1578    0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1721    1.2460   -1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552    2.1033   -0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9002   -1.1884   -0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4419   -2.0730    0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  2  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  3  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
M  END
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3D SDF for HMDB0034431 (2,2-Dimethyloxirane)


  Mrv0541 05061307482D          

  5  5  0  0  0  0            999 V2000
    0.8701    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3938    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034431

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O/c1-4(2)3-5-4/h3H2,1-2H3

> <INCHI_KEY>
GELKGHVAFRCJNA-UHFFFAOYSA-N

> <FORMULA>
C4H8O

> <MOLECULAR_WEIGHT>
72.1057

> <EXACT_MASS>
72.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
8.213370090896284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2-dimethyloxirane

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
0.6501761846666667

> <ALOGPS_LOGS>
-0.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1984486681019195

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
20.1005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.55e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2-dimethyloxirane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0034431 (2,2-Dimethyloxirane)

HMDB0034431
     RDKit          3D
2,2-Dimethyloxirane
 13 13  0  0  0  0  0  0  0  0999 V2000
    1.3949   -0.0444    0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0554   -0.0852   -0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100    1.2248   -0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8010   -1.3031   -0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0529   -0.9980   -1.2405 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9708    0.7900   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3351    0.1921    1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8852   -1.0219    0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5082    1.1578    0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1721    1.2460   -1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552    2.1033   -0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9002   -1.1884   -0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4419   -2.0730    0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  2  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  3  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
M  END
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PDB for HMDB0034431 (2,2-Dimethyloxirane)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.624   2.649   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.735   2.649   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.215   0.325   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.445   1.659   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.325   0.325   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    4                                                            
CONECT    3    4    5                                                       
CONECT    4    1    2    3    5                                             
CONECT    5    3    4                                                       
MASTER        0    0    0    0    0    0    0    0    5    0   10    0
END
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3D PDB for HMDB0034431 (2,2-Dimethyloxirane)

COMPND    HMDB0034431
HETATM    1  C1  UNL     1       1.395  -0.044   0.464  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.055  -0.085  -0.203  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.710   1.225  -0.288  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.801  -1.303  -0.118  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.053  -0.998  -1.240  1.00  0.00           O  
HETATM    6  H1  UNL     1       1.971   0.790  -0.000  1.00  0.00           H  
HETATM    7  H2  UNL     1       1.335   0.192   1.556  1.00  0.00           H  
HETATM    8  H3  UNL     1       1.885  -1.022   0.372  1.00  0.00           H  
HETATM    9  H4  UNL     1      -1.508   1.158   0.495  1.00  0.00           H  
HETATM   10  H5  UNL     1      -1.172   1.246  -1.303  1.00  0.00           H  
HETATM   11  H6  UNL     1      -0.055   2.103  -0.122  1.00  0.00           H  
HETATM   12  H7  UNL     1      -1.900  -1.188  -0.204  1.00  0.00           H  
HETATM   13  H8  UNL     1      -0.442  -2.073   0.592  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    4    5
CONECT    3    9   10   11
CONECT    4    5   12   13
END
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SMILES for HMDB0034431 (2,2-Dimethyloxirane)

CC1(C)CO1
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INCHI for HMDB0034431 (2,2-Dimethyloxirane)

InChI=1S/C4H8O/c1-4(2)3-5-4/h3H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-MEPMeSH
2-Methyl-1,2-epoxypropaneMeSH
1, 1-Dimethylethylene oxideHMDB
1, 2-Isobutylene oxideHMDB
1,1-Dimethylethylene oxideHMDB
1,1-DimethyloxiraneHMDB
1,2-Epoxy-2-methyl-propaneHMDB
1,2-Epoxy-2-methylpropaneHMDB
1,2-Epoxy-2-methylpropane, 8ciHMDB
1,2-Epoxy-isobutaneHMDB
1,2-EpoxyisobutaneHMDB
1,2-Isobutylene oxideHMDB
2,2-Dimethyl-oxiraneHMDB
2-Methyl-1, 2-epoxypropaneHMDB
2-Methyl-1-propene oxideHMDB
Isobutene oxideHMDB
Isobutylene epoxideHMDB
Isobutylene oxideHMDB
IsobutyleneoxideHMDB
Chemical FormulaC4H8O
Average Molecular Weight72.1057
Monoisotopic Molecular Weight72.057514878
IUPAC Name2,2-dimethyloxirane
Traditional Name2,2-dimethyloxirane
CAS Registry Number558-30-5
SMILES
CC1(C)CO1
InChI Identifier
InChI=1S/C4H8O/c1-4(2)3-5-4/h3H2,1-2H3
InChI KeyGELKGHVAFRCJNA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassEpoxides
Sub ClassNot Available
Direct ParentEpoxides
Alternative Parents
Substituents
  • Oxacycle
  • Ether
  • Oxirane
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility58 mg/mL at 20 °CNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility65.5 g/LALOGPS
logP0.56ALOGPS
logP0.65ChemAxon
logS-0.04ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.53 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity20.1 m³·mol⁻¹ChemAxon
Polarizability8.21 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+113.27831661259
DarkChem[M-H]-106.81531661259
DeepCCS[M+H]+123.40330932474
DeepCCS[M-H]-121.50830932474
DeepCCS[M-2H]-156.93930932474
DeepCCS[M+Na]+131.32330932474
AllCCS[M+H]+113.932859911
AllCCS[M+H-H2O]+108.832859911
AllCCS[M+NH4]+118.632859911
AllCCS[M+Na]+120.032859911
AllCCS[M-H]-120.732859911
AllCCS[M+Na-2H]-125.432859911
AllCCS[M+HCOO]-130.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,2-DimethyloxiraneCC1(C)CO1994.8Standard polar33892256
2,2-DimethyloxiraneCC1(C)CO1504.3Standard non polar33892256
2,2-DimethyloxiraneCC1(C)CO1499.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,2-Dimethyloxirane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0596-9000000000-bfb36689ae20f2a75db42017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,2-Dimethyloxirane 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 - 2,2-Dimethyloxirane 10V, Positive-QTOFsplash10-00di-9000000000-2b182e7a2306617b151f2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2-Dimethyloxirane 20V, Positive-QTOFsplash10-00di-9000000000-c4b6efed102dbe1655b42016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2-Dimethyloxirane 40V, Positive-QTOFsplash10-0ab9-9000000000-1146f75085b07b0a1d722016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2-Dimethyloxirane 10V, Negative-QTOFsplash10-00di-9000000000-a3675f139be37728ce1b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2-Dimethyloxirane 20V, Negative-QTOFsplash10-00di-9000000000-dd29cf81379c9ad172392016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2-Dimethyloxirane 40V, Negative-QTOFsplash10-0a4i-9000000000-729dd241cbdf30c05a582016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2-Dimethyloxirane 10V, Negative-QTOFsplash10-00di-9000000000-77e5dcf17bd83eca2c672021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2-Dimethyloxirane 20V, Negative-QTOFsplash10-00di-9000000000-1f69493528f483cc64b12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2-Dimethyloxirane 40V, Negative-QTOFsplash10-00di-9000000000-7a8a8be4376d4a4010392021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2-Dimethyloxirane 10V, Positive-QTOFsplash10-0a4i-9000000000-97a0c3aa82bcf91116ac2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2-Dimethyloxirane 20V, Positive-QTOFsplash10-0a4i-9000000000-d3769dcb0413238eeb692021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2-Dimethyloxirane 40V, Positive-QTOFsplash10-0a4r-9000000000-eb72788d614ad81b80322021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012831
KNApSAcK IDNot Available
Chemspider ID10735
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11208
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1338391
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .