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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:17:12 UTC

Update Date

2023-02-21 17:30:19 UTC

HMDB ID

HMDB0061082

Secondary Accession Numbers

HMDB61082

Metabolite Identification

Common Name

5-ethyl-5-methyl-2,4-oxazolidinedione

Description

5-ethyl-5-methyl-2,4-oxazolidinedione belongs to the class of organic compounds known as oxazolidinediones. Oxazolidinediones are compounds containing an oxazolidine ring which bears two ketones. 5-ethyl-5-methyl-2,4-oxazolidinedione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₆H₉NO₃

Average Molecular Weight

143.1406

Monoisotopic Molecular Weight

143.058243159

IUPAC Name

5-ethyl-4-hydroxy-5-methyl-2,5-dihydro-1,3-oxazol-2-one

Traditional Name

5-ethyl-4-hydroxy-5-methyl-1,3-oxazol-2-one

CAS Registry Number

Not Available

SMILES

CCC1(C)OC(=O)N=C1O

InChI Identifier

InChI=1S/C6H9NO3/c1-3-6(2)4(8)7-5(9)10-6/h3H2,1-2H3,(H,7,8,9)

InChI Key

MGHNWMRNFGYJKE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxazolidinediones. Oxazolidinediones are compounds containing an oxazolidine ring which bears two ketones.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azolidines

Sub Class

Oxazolidines

Direct Parent

Oxazolidinediones

Alternative Parents

Substituents

Oxazolidinedione
Dicarboximide
Carbamic acid ester
Carbonic acid derivative
Oxacycle
Azacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0061082)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061082)

Organ

Kidney (HMDB: HMDB0061082)
Liver (HMDB: HMDB0061082)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061082)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	9.55 g/L	ALOGPS
logP	0.62	ALOGPS
logP	1.17	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	5.04	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	58.89 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	33.15 m³·mol⁻¹	ChemAxon
Polarizability	13.43 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	131.757	31661259
DarkChem	[M-H]-	127.828	31661259
DeepCCS	[M+H]+	135.102	30932474
DeepCCS	[M-H]-	132.685	30932474
DeepCCS	[M-2H]-	169.384	30932474
DeepCCS	[M+Na]+	144.256	30932474
AllCCS	[M+H]+	130.3	32859911
AllCCS	[M+H-H2O]+	125.7	32859911
AllCCS	[M+NH4]+	134.5	32859911
AllCCS	[M+Na]+	135.7	32859911
AllCCS	[M-H]-	127.9	32859911
AllCCS	[M+Na-2H]-	129.7	32859911
AllCCS	[M+HCOO]-	131.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-ethyl-5-methyl-2,4-oxazolidinedione	CCC1(C)OC(=O)N=C1O	2408.0	Standard polar	33892256
5-ethyl-5-methyl-2,4-oxazolidinedione	CCC1(C)OC(=O)N=C1O	1168.1	Standard non polar	33892256
5-ethyl-5-methyl-2,4-oxazolidinedione	CCC1(C)OC(=O)N=C1O	1290.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-ethyl-5-methyl-2,4-oxazolidinedione,1TMS,isomer #1	CCC1(C)OC(=O)N=C1O[Si](C)(C)C	1386.8	Semi standard non polar	33892256
5-ethyl-5-methyl-2,4-oxazolidinedione,1TBDMS,isomer #1	CCC1(C)OC(=O)N=C1O[Si](C)(C)C(C)(C)C	1596.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-ethyl-5-methyl-2,4-oxazolidinedione GC-MS (Non-derivatized) - 70eV, Positive	splash10-056r-9200000000-8a525f52aedc5af4ec1b	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-ethyl-5-methyl-2,4-oxazolidinedione GC-MS (1 TMS) - 70eV, Positive	splash10-00bi-9100000000-470aa3cca7c00d03b9d9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-ethyl-5-methyl-2,4-oxazolidinedione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-ethyl-5-methyl-2,4-oxazolidinedione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-ethyl-5-methyl-2,4-oxazolidinedione 10V, Positive-QTOF	splash10-0006-3900000000-40c0f7d33ab1281fbc9c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-ethyl-5-methyl-2,4-oxazolidinedione 20V, Positive-QTOF	splash10-00di-9000000000-80b2c8e5d02e60920cbb	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-ethyl-5-methyl-2,4-oxazolidinedione 40V, Positive-QTOF	splash10-0a4i-9000000000-1692ea52bd8bd438153a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-ethyl-5-methyl-2,4-oxazolidinedione 10V, Negative-QTOF	splash10-0006-9200000000-d163bc35eec2abe79fe3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-ethyl-5-methyl-2,4-oxazolidinedione 20V, Negative-QTOF	splash10-0006-2900000000-eabd36b264f4c539e6cd	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-ethyl-5-methyl-2,4-oxazolidinedione 40V, Negative-QTOF	splash10-0006-9000000000-defcea8ee34516be6a79	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-ethyl-5-methyl-2,4-oxazolidinedione 10V, Positive-QTOF	splash10-0006-5900000000-ae25518a3f1c309391ba	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-ethyl-5-methyl-2,4-oxazolidinedione 20V, Positive-QTOF	splash10-0a4i-9000000000-5155fd21fdd9cc817fa0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-ethyl-5-methyl-2,4-oxazolidinedione 40V, Positive-QTOF	splash10-0a4i-9000000000-9b2ddd3366a9a4ba6031	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-ethyl-5-methyl-2,4-oxazolidinedione 10V, Negative-QTOF	splash10-0006-4900000000-52109c8dd1355ace74b0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-ethyl-5-methyl-2,4-oxazolidinedione 20V, Negative-QTOF	splash10-0006-9000000000-3e912cbc71c9325c3fed	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-ethyl-5-methyl-2,4-oxazolidinedione 40V, Negative-QTOF	splash10-0006-9000000000-678fb37033e5daa7b2d6	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

232592

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 5-ethyl-5-methyl-2,4-oxazolidinedione (HMDB0061082)

MOL for HMDB0061082 (5-ethyl-5-methyl-2,4-oxazolidinedione)

3D MOL for HMDB0061082 (5-ethyl-5-methyl-2,4-oxazolidinedione)

3D SDF for HMDB0061082 (5-ethyl-5-methyl-2,4-oxazolidinedione)

3D-SDF for HMDB0061082 (5-ethyl-5-methyl-2,4-oxazolidinedione)

PDB for HMDB0061082 (5-ethyl-5-methyl-2,4-oxazolidinedione)

3D PDB for HMDB0061082 (5-ethyl-5-methyl-2,4-oxazolidinedione)

SMILES for HMDB0061082 (5-ethyl-5-methyl-2,4-oxazolidinedione)

INCHI for HMDB0061082 (5-ethyl-5-methyl-2,4-oxazolidinedione)

Structure for HMDB0061082 (5-ethyl-5-methyl-2,4-oxazolidinedione)

3D Structure for HMDB0061082 (5-ethyl-5-methyl-2,4-oxazolidinedione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra