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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:42:03 UTC

Update Date

2021-09-26 23:04:22 UTC

HMDB ID

HMDB0252025

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ethyl glycinate

Description

ethyl 2-aminoacetate belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. ethyl 2-aminoacetate is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Ethyl glycinate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ethyl glycinate 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
Ethyl 2-aminoacetic acid	Generator
Glycine ethyl ester	MeSH
Glycine ethyl ester, (aminomethyl)phosphonate (1:1)	MeSH
Glycine ethyl ester, 1-(14)C-labeled	MeSH
Ethyl glycinate	MeSH
Glycine ethyl ester, hydrochloride	MeSH

Chemical Formula

C₄H₉NO₂

Average Molecular Weight

103.1198

Monoisotopic Molecular Weight

103.063328537

IUPAC Name

ethyl 2-aminoacetate

Traditional Name

amino-acetic acid ethyl ester

CAS Registry Number

Not Available

SMILES

CCOC(=O)CN

InChI Identifier

InChI=1S/C4H9NO2/c1-2-7-4(6)3-5/h2-3,5H2,1H3

InChI Key

NTNZTEQNFHNYBC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid esters

Alternative Parents

Substituents

Alpha-amino acid ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

a small molecule (CPD0-2276 )

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	-0.79	ALOGPS
logP	-0.64	ChemAxon
logS	0.67	ALOGPS
pKa (Strongest Basic)	7.09	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	52.32 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	25.52 m³·mol⁻¹	ChemAxon
Polarizability	10.66 Å³	ChemAxon
Number of Rings	0	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
DeepCCS	[M+H]+	123.258	30932474
DeepCCS	[M-H]-	121.005	30932474
DeepCCS	[M-2H]-	157.148	30932474
DeepCCS	[M+Na]+	131.678	30932474
AllCCS	[M+H]+	126.8	32859911
AllCCS	[M+H-H2O]+	122.5	32859911
AllCCS	[M+NH4]+	130.8	32859911
AllCCS	[M+Na]+	131.9	32859911
AllCCS	[M-H]-	126.0	32859911
AllCCS	[M+Na-2H]-	130.0	32859911
AllCCS	[M+HCOO]-	134.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethyl glycinate	CCOC(=O)CN	1243.9	Standard polar	33892256
Ethyl glycinate	CCOC(=O)CN	885.1	Standard non polar	33892256
Ethyl glycinate	CCOC(=O)CN	860.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ethyl glycinate,1TMS,isomer #1	CCOC(=O)CN[Si](C)(C)C	1034.9	Semi standard non polar	33892256
Ethyl glycinate,1TMS,isomer #1	CCOC(=O)CN[Si](C)(C)C	1073.6	Standard non polar	33892256
Ethyl glycinate,1TMS,isomer #1	CCOC(=O)CN[Si](C)(C)C	1391.1	Standard polar	33892256
Ethyl glycinate,2TMS,isomer #1	CCOC(=O)CN([Si](C)(C)C)[Si](C)(C)C	1292.8	Semi standard non polar	33892256
Ethyl glycinate,2TMS,isomer #1	CCOC(=O)CN([Si](C)(C)C)[Si](C)(C)C	1237.8	Standard non polar	33892256
Ethyl glycinate,2TMS,isomer #1	CCOC(=O)CN([Si](C)(C)C)[Si](C)(C)C	1323.7	Standard polar	33892256
Ethyl glycinate,1TBDMS,isomer #1	CCOC(=O)CN[Si](C)(C)C(C)(C)C	1255.6	Semi standard non polar	33892256
Ethyl glycinate,1TBDMS,isomer #1	CCOC(=O)CN[Si](C)(C)C(C)(C)C	1301.7	Standard non polar	33892256
Ethyl glycinate,1TBDMS,isomer #1	CCOC(=O)CN[Si](C)(C)C(C)(C)C	1522.8	Standard polar	33892256
Ethyl glycinate,2TBDMS,isomer #1	CCOC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1677.6	Semi standard non polar	33892256
Ethyl glycinate,2TBDMS,isomer #1	CCOC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1659.3	Standard non polar	33892256
Ethyl glycinate,2TBDMS,isomer #1	CCOC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1586.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl glycinate GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9000000000-8de14034687b689f8ded	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl glycinate 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 - Ethyl glycinate 10V, Positive-QTOF	splash10-0udi-4900000000-63184f00395f0c3762f4	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl glycinate 20V, Positive-QTOF	splash10-0kai-9300000000-b0f9e76685150c1d2e71	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl glycinate 40V, Positive-QTOF	splash10-053u-9000000000-721b6b51f4c37b36ea4d	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl glycinate 10V, Negative-QTOF	splash10-0zfr-9700000000-4a4838e40605fc704b77	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl glycinate 20V, Negative-QTOF	splash10-0udi-9700000000-2fa324283d543a582a27	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl glycinate 40V, Negative-QTOF	splash10-0ab9-9000000000-a2c54f409cf79b9392c8	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl glycinate 10V, Positive-QTOF	splash10-0a4i-9200000000-a1ee80bbffbcfc70f4d3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl glycinate 20V, Positive-QTOF	splash10-0a6v-9000000000-1fb6d607b94c7caf49dd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl glycinate 40V, Positive-QTOF	splash10-0a4l-9000000000-617a66f55e0e32261843	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl glycinate 10V, Negative-QTOF	splash10-00di-9000000000-d6377b1df0518ff30ec7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl glycinate 20V, Negative-QTOF	splash10-00dj-9000000000-e436d4bc429b4a9f231d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl glycinate 40V, Negative-QTOF	splash10-006t-9000000000-014cafffb0a1440c5c4b	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)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

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

12176

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 Ethyl glycinate (HMDB0252025)

MOL for HMDB0252025 (Ethyl glycinate)

3D MOL for HMDB0252025 (Ethyl glycinate)

3D SDF for HMDB0252025 (Ethyl glycinate)

3D-SDF for HMDB0252025 (Ethyl glycinate)

PDB for HMDB0252025 (Ethyl glycinate)

3D PDB for HMDB0252025 (Ethyl glycinate)

SMILES for HMDB0252025 (Ethyl glycinate)

INCHI for HMDB0252025 (Ethyl glycinate)

Structure for HMDB0252025 (Ethyl glycinate)

3D Structure for HMDB0252025 (Ethyl glycinate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra