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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 13:57:06 UTC

Update Date

2021-09-26 23:08:39 UTC

HMDB ID

HMDB0254573

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Methyl acetimidate

Description

Methyl acetimidate belongs to the class of organic compounds known as imidoesters. These are organic ester derivatives of imidic acid. They have the general structure ROC(CR')=NR\", where R=organyl group, R'-R\"= H or organyl group. Based on a literature review a small amount of articles have been published on Methyl acetimidate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methyl acetimidate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methyl acetimidate 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
Methyl acetimidic acid	Generator
Methyl ethanecarboximidic acid	HMDB
Methyl acetimidate hydrochloride	HMDB

Chemical Formula

C₃H₇NO

Average Molecular Weight

73.095

Monoisotopic Molecular Weight

73.052763849

IUPAC Name

methyl ethanecarboximidate

Traditional Name

methyl ethanecarboximidate

CAS Registry Number

Not Available

SMILES

COC(C)=N

InChI Identifier

InChI=1S/C3H7NO/c1-3(4)5-2/h4H,1-2H3

InChI Key

SJFKGZZCMREBQH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as imidoesters. These are organic ester derivatives of imidic acid. They have the general structure ROC(CR')=NR\", where R=organyl group, R'-R\"= H or organyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboximidic acids and derivatives

Sub Class

Imidoesters

Direct Parent

Imidoesters

Alternative Parents

Substituents

Imido ester
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	-0.1	ALOGPS
logP	-0.098	ChemAxon
logS	-0.98	ALOGPS
pKa (Strongest Basic)	7.37	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	33.08 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	30.15 m³·mol⁻¹	ChemAxon
Polarizability	7.69 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]+	121.176	30932474
DeepCCS	[M-H]-	119.281	30932474
DeepCCS	[M-2H]-	154.5	30932474
DeepCCS	[M+Na]+	128.823	30932474
AllCCS	[M+H]+	124.7	32859911
AllCCS	[M+H-H2O]+	120.4	32859911
AllCCS	[M+NH4]+	128.8	32859911
AllCCS	[M+Na]+	129.9	32859911
AllCCS	[M-H]-	130.0	32859911
AllCCS	[M+Na-2H]-	135.8	32859911
AllCCS	[M+HCOO]-	142.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl acetimidate	COC(C)=N	1146.1	Standard polar	33892256
Methyl acetimidate	COC(C)=N	646.3	Standard non polar	33892256
Methyl acetimidate	COC(C)=N	662.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methyl acetimidate,1TMS,isomer #1	COC(C)=N[Si](C)(C)C	883.2	Semi standard non polar	33892256
Methyl acetimidate,1TMS,isomer #1	COC(C)=N[Si](C)(C)C	847.8	Standard non polar	33892256
Methyl acetimidate,1TMS,isomer #1	COC(C)=N[Si](C)(C)C	1116.2	Standard polar	33892256
Methyl acetimidate,1TBDMS,isomer #1	COC(C)=N[Si](C)(C)C(C)(C)C	1060.3	Semi standard non polar	33892256
Methyl acetimidate,1TBDMS,isomer #1	COC(C)=N[Si](C)(C)C(C)(C)C	1034.2	Standard non polar	33892256
Methyl acetimidate,1TBDMS,isomer #1	COC(C)=N[Si](C)(C)C(C)(C)C	1276.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl acetimidate GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-9000000000-a78b8c8b212258579009	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl acetimidate 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 - Methyl acetimidate 10V, Positive-QTOF	splash10-00dl-9000000000-4d9cbb61acdb5cc0d02c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl acetimidate 20V, Positive-QTOF	splash10-052f-9000000000-dd4380fc2394db1dcb4c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl acetimidate 40V, Positive-QTOF	splash10-0006-9000000000-6e9fb67e9528f1a31958	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl acetimidate 10V, Negative-QTOF	splash10-00di-9000000000-bc974757d0839ce6b57c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl acetimidate 20V, Negative-QTOF	splash10-006x-9000000000-4a33944a1a65558af402	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl acetimidate 40V, Negative-QTOF	splash10-0a4l-9000000000-433f7d7a3bed064ab097	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	¹H NMR Spectrum (1D, 200 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	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	¹³C NMR Spectrum (1D, 600 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, 700 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	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	¹³C NMR Spectrum (1D, 900 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

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

10652948

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

26888

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

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 Methyl acetimidate (HMDB0254573)

MOL for HMDB0254573 (Methyl acetimidate)

3D MOL for HMDB0254573 (Methyl acetimidate)

3D SDF for HMDB0254573 (Methyl acetimidate)

3D-SDF for HMDB0254573 (Methyl acetimidate)

PDB for HMDB0254573 (Methyl acetimidate)

3D PDB for HMDB0254573 (Methyl acetimidate)

SMILES for HMDB0254573 (Methyl acetimidate)

INCHI for HMDB0254573 (Methyl acetimidate)

Structure for HMDB0254573 (Methyl acetimidate)

3D Structure for HMDB0254573 (Methyl acetimidate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra