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

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:52:09 UTC

Update Date

2021-09-26 23:09:54 UTC

HMDB ID

HMDB0255265

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N,N-Dimethylformamide dimethyl acetal

Description

N,N-Dimethylformamide dimethyl acetal, also known as DMF-DMA or 1,1-dimethoxytrimethylamine, belongs to the class of organic compounds known as carboxylic acid amide acetals. These are carboxylic acid derivatives two hydroxyl groups attached to a carbon atom, which in turn is linked to a nitrogen atom(substituted or not). Based on a literature review very few articles have been published on N,N-Dimethylformamide dimethyl acetal. This compound has been identified in human blood as reported by (PMID: 31557052 ). N,n-dimethylformamide dimethyl acetal is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N,N-Dimethylformamide dimethyl acetal 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

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1,1-Dimethoxytrimethylamine	ChEBI
Dimethoxy(dimethylamino)methane	ChEBI
Dimethylformamide dimethyl acetal	ChEBI
Dimethylformamide-dimethylacetal	ChEBI
DMF Dimethyl acetal	ChEBI
DMF-DMA	ChEBI
DMFDMA	ChEBI
N-(Dimethoxymethyl)dimethylamin	ChEBI
Dimethylformamide-dimethylacetal, 13C-labeled	MeSH
Dimethylformamide-dimethylacetal, 14C-labeled	MeSH

Chemical Formula

C₅H₁₃NO₂

Average Molecular Weight

119.164

Monoisotopic Molecular Weight

119.094628663

IUPAC Name

(dimethoxymethyl)dimethylamine

Traditional Name

(dimethoxymethyl)dimethylamine

CAS Registry Number

Not Available

SMILES

COC(OC)N(C)C

InChI Identifier

InChI=1S/C5H13NO2/c1-6(2)5(7-3)8-4/h5H,1-4H3

InChI Key

ZSXGLVDWWRXATF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboxylic acid amide acetals. These are carboxylic acid derivatives two hydroxyl groups attached to a carbon atom, which in turn is linked to a nitrogen atom(substituted or not).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Orthocarboxylic acid derivatives

Sub Class

Carboxylic acid amide acetals

Direct Parent

Carboxylic acid amide acetals

Alternative Parents

Substituents

Amide acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

tertiary amino compound (CHEBI:85061 )
acetal (CHEBI:85061 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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
logP	-0.02	ALOGPS
logP	0.81	ChemAxon
logS	0.9	ALOGPS
pKa (Strongest Basic)	4.71	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	21.7 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	32.31 m³·mol⁻¹	ChemAxon
Polarizability	13.28 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	129.392	30932474
DeepCCS	[M-H]-	127.229	30932474
DeepCCS	[M-2H]-	163.188	30932474
DeepCCS	[M+Na]+	137.998	30932474
AllCCS	[M+H]+	132.1	32859911
AllCCS	[M+H-H2O]+	128.1	32859911
AllCCS	[M+NH4]+	135.8	32859911
AllCCS	[M+Na]+	136.8	32859911
AllCCS	[M-H]-	127.1	32859911
AllCCS	[M+Na-2H]-	130.8	32859911
AllCCS	[M+HCOO]-	134.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N,N-Dimethylformamide dimethyl acetal	COC(OC)N(C)C	1093.8	Standard polar	33892256
N,N-Dimethylformamide dimethyl acetal	COC(OC)N(C)C	750.0	Standard non polar	33892256
N,N-Dimethylformamide dimethyl acetal	COC(OC)N(C)C	723.2	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 - N,N-Dimethylformamide dimethyl acetal GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-9100000000-32cceaeddd040f430a13	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N-Dimethylformamide dimethyl acetal GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	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

70742

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78373

PDB ID

Not Available

ChEBI ID

85061

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1263601

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for N,N-Dimethylformamide dimethyl acetal (HMDB0255265)

MOL for HMDB0255265 (N,N-Dimethylformamide dimethyl acetal)

3D MOL for HMDB0255265 (N,N-Dimethylformamide dimethyl acetal)

3D SDF for HMDB0255265 (N,N-Dimethylformamide dimethyl acetal)

3D-SDF for HMDB0255265 (N,N-Dimethylformamide dimethyl acetal)

PDB for HMDB0255265 (N,N-Dimethylformamide dimethyl acetal)

3D PDB for HMDB0255265 (N,N-Dimethylformamide dimethyl acetal)

SMILES for HMDB0255265 (N,N-Dimethylformamide dimethyl acetal)

INCHI for HMDB0255265 (N,N-Dimethylformamide dimethyl acetal)

Structure for HMDB0255265 (N,N-Dimethylformamide dimethyl acetal)

3D Structure for HMDB0255265 (N,N-Dimethylformamide dimethyl acetal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

NMR Spectra