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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:44:45 UTC

Update Date

2023-02-21 17:21:10 UTC

HMDB ID

HMDB0031670

Secondary Accession Numbers

HMDB31670

Metabolite Identification

Common Name

1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione

Description

1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione, also known as 1-hydroxymethyl-5,5-dimethylhydantoin or 5,5-dimethyl-1-(hydroxymethyl)hydantoin, belongs to the class of organic compounds known as hydantoins. These are heterocyclic compounds containing an imidazolidine substituted by ketone group at positions 2 and 4. Based on a literature review very few articles have been published on 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(5,5-Dimethyl-2,4-dioxoimidazolidin-1-yl)methanol	ChEBI
(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione	ChEBI
1-Hydroxymethyl-5,5-dimethyl-2,4-imidazolidinedione	ChEBI
1-Hydroxymethyl-5,5-dimethylhydantoin	ChEBI
1-Methylol-5,5-dimethylhydantoin	ChEBI
1-Monomethylol-5,5-dimethylhydantoin	ChEBI
5,5-Dimethyl-1-(hydroxymethyl)hydantoin	ChEBI
5,5-Dimethyl-1-(hydroxymethyl)imidazolidine-2,4-dione	ChEBI
5,5-Dimethyl-1-hydroxymethylhydantoin	ChEBI
Hydroxymethyl-5,5-dimethylhydantoin	ChEBI
MDM Hydantoin	ChEBI
MDMH	ChEBI
Methylol dimethylhydantoin	ChEBI
Monomethylol dimethyl hydantoin	ChEBI
1-(Hydroxymethyl)-5,5-dimethyl hydantoin	HMDB
1-(Hydroxymethyl)-5,5-dimethyl-hydantoin	HMDB
1-(Hydroxymethyl)-5,5-dimethylhydantoin	HMDB
1-(Hydroxymethyl)-5,5-dimethylhydantoin, 8ci	HMDB
Glycoserve	HMDB
Hydantoin, 1-(hydroxymethyl)-5,5-dimethyl- (8ci)	HMDB
mono-Methyloldimethylhydantoin	HMDB
Monomethyloldimethylhydantoin	HMDB
Methyloldimethylhydantoin	HMDB
CPD With unspecified hydroxymethyl locants OF 1-monomethylol-5,5-dimethylhydantoin	HMDB

Chemical Formula

C₆H₁₀N₂O₃

Average Molecular Weight

158.1552

Monoisotopic Molecular Weight

158.069142196

IUPAC Name

1-(hydroxymethyl)-5,5-dimethylimidazolidine-2,4-dione

Traditional Name

1-(hydroxymethyl)-5,5-dimethylimidazolidine-2,4-dione

CAS Registry Number

116-25-6

SMILES

CC1(C)N(CO)C(=O)NC1=O

InChI Identifier

InChI=1S/C6H10N2O3/c1-6(2)4(10)7-5(11)8(6)3-9/h9H,3H2,1-2H3,(H,7,10,11)

InChI Key

SIQZJFKTROUNPI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydantoins. These are heterocyclic compounds containing an imidazolidine substituted by ketone group at positions 2 and 4.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azolidines

Sub Class

Imidazolidines

Direct Parent

Hydantoins

Alternative Parents

Substituents

Hydantoin
Alpha-amino acid or derivatives
N-acyl urea
Ureide
Dicarboximide
Carbonic acid derivative
Urea
Alkanolamine
Carboxylic acid derivative
Azacycle
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031670)
Cytoplasm (HMDB: HMDB0031670)

Source

Endogenous

Endogenous (HMDB: HMDB0031670)

Exogenous

Food

Food (HMDB: HMDB0031670)

Exogenous (HMDB: HMDB0031670)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	110 - 117 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0 soluble	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	125 g/L	ALOGPS
logP	-0.53	ALOGPS
logP	-0.81	ChemAxon
logS	-0.1	ALOGPS
pKa (Strongest Acidic)	10.11	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	69.64 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	36.25 m³·mol⁻¹	ChemAxon
Polarizability	14.84 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]+	134.908	31661259
DarkChem	[M-H]-	131.791	31661259
DeepCCS	[M+H]+	126.421	30932474
DeepCCS	[M-H]-	122.586	30932474
DeepCCS	[M-2H]-	159.378	30932474
DeepCCS	[M+Na]+	134.998	30932474
AllCCS	[M+H]+	133.6	32859911
AllCCS	[M+H-H2O]+	129.3	32859911
AllCCS	[M+NH4]+	137.6	32859911
AllCCS	[M+Na]+	138.7	32859911
AllCCS	[M-H]-	130.7	32859911
AllCCS	[M+Na-2H]-	132.2	32859911
AllCCS	[M+HCOO]-	134.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	2.12 minutes	32390414
Predicted by Siyang on May 30, 2022	10.3334 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.24 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	45.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1286.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	323.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	83.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	193.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	61.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	284.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	377.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	103.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	725.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	229.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1096.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	229.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	238.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	523.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	217.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	142.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione	CC1(C)N(CO)C(=O)NC1=O	2579.1	Standard polar	33892256
1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione	CC1(C)N(CO)C(=O)NC1=O	1352.6	Standard non polar	33892256
1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione	CC1(C)N(CO)C(=O)NC1=O	1400.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione,1TMS,isomer #1	CC1(C)C(=O)NC(=O)N1CO[Si](C)(C)C	1605.5	Semi standard non polar	33892256
1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione,1TMS,isomer #2	CC1(C)C(=O)N([Si](C)(C)C)C(=O)N1CO	1517.6	Semi standard non polar	33892256
1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione,2TMS,isomer #1	CC1(C)C(=O)N([Si](C)(C)C)C(=O)N1CO[Si](C)(C)C	1556.8	Semi standard non polar	33892256
1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione,2TMS,isomer #1	CC1(C)C(=O)N([Si](C)(C)C)C(=O)N1CO[Si](C)(C)C	1597.1	Standard non polar	33892256
1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione,1TBDMS,isomer #1	CC1(C)C(=O)NC(=O)N1CO[Si](C)(C)C(C)(C)C	1848.7	Semi standard non polar	33892256
1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione,1TBDMS,isomer #2	CC1(C)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1CO	1773.7	Semi standard non polar	33892256
1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione,2TBDMS,isomer #1	CC1(C)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1CO[Si](C)(C)C(C)(C)C	2004.3	Semi standard non polar	33892256
1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione,2TBDMS,isomer #1	CC1(C)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1CO[Si](C)(C)C(C)(C)C	2067.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9400000000-e297abe1b764d5297bf9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione GC-MS (1 TMS) - 70eV, Positive	splash10-0fkl-9520000000-53c477462d8b81b9e117	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione 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 - 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione 10V, Positive-QTOF	splash10-004i-1900000000-01b54d12be7c0eaa4629	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione 20V, Positive-QTOF	splash10-052k-9000000000-52ce6e5d976601ede175	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione 40V, Positive-QTOF	splash10-0a4i-9100000000-6eeffadb59e74fd3feb2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione 10V, Negative-QTOF	splash10-06vi-0900000000-696c8b390e874a7cae2f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione 20V, Negative-QTOF	splash10-004i-8900000000-bbb6605e3436ccfdc9be	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione 40V, Negative-QTOF	splash10-0006-9000000000-5f717def0cd2eaa75ebe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione 10V, Negative-QTOF	splash10-0a4i-0900000000-b269ef459209f3c66e55	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione 20V, Negative-QTOF	splash10-002f-9500000000-9862020e4b23656ad37d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione 40V, Negative-QTOF	splash10-0006-9000000000-599b12d92e7394d1c8e4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione 10V, Positive-QTOF	splash10-0a4i-0900000000-7c49b6ab4170f3b771c6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione 20V, Positive-QTOF	splash10-0a6r-3900000000-f4ac6b27ef6c97386f8e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione 40V, Positive-QTOF	splash10-00dl-9100000000-115c4c3e62a86f9ee2d9	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)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	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
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB008330

KNApSAcK ID

Not Available

Chemspider ID

60357

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

67000

PDB ID

Not Available

ChEBI ID

143246

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione (HMDB0031670)

MOL for HMDB0031670 (1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione)

3D MOL for HMDB0031670 (1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione)

3D SDF for HMDB0031670 (1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione)

3D-SDF for HMDB0031670 (1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione)

PDB for HMDB0031670 (1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione)

3D PDB for HMDB0031670 (1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione)

SMILES for HMDB0031670 (1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione)

INCHI for HMDB0031670 (1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione)

Structure for HMDB0031670 (1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione)

3D Structure for HMDB0031670 (1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra