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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

2013-07-22 19:51:00 UTC

Update Date

2023-02-21 17:30:20 UTC

HMDB ID

HMDB0061148

Secondary Accession Numbers

HMDB61148

Metabolite Identification

Common Name

Hydroxyethyl glycine

Description

Hydroxyethyl glycine is a metabolite of linezolid. Linezolid is a synthetic antibiotic used for the treatment of serious infections caused by Gram-positive bacteria that are resistant to several other antibiotics. A member of the oxazolidinone class of drugs, linezolid is active against most Gram-positive bacteria that cause disease, including streptococci, vancomycin-resistant enterococci (VRE), and methicillin-resistant Staphylococcus aureus (MRSA). (Wikipedia)

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

C₄H₉NO₃

Average Molecular Weight

119.1192

Monoisotopic Molecular Weight

119.058243159

IUPAC Name

2-hydroxyethyl 2-aminoacetate

Traditional Name

2-hydroxyethyl 2-aminoacetate

CAS Registry Number

Not Available

SMILES

NCC(=O)OCCO

InChI Identifier

InChI=1S/C4H9NO3/c5-3-4(7)8-2-1-6/h6H,1-3,5H2

InChI Key

XSISQURPIRTMAY-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
Alcohol
Organic oxide
Hydrocarbon derivative
Primary amine
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Primary aliphatic amine
Organic oxygen compound
Carbonyl group
Amine
Organic nitrogen 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 (HMDB: HMDB0061148)

Organ

Liver (HMDB: HMDB0061148)
Kidney (HMDB: HMDB0061148)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061148)

Cellular substructure

Cytoplasm (HMDB: HMDB0061148)

Source

Endogenous

Endogenous (HMDB: HMDB0061148)

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	681 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-1.7	ChemAxon
logS	0.76	ALOGPS
pKa (Strongest Acidic)	15.1	ChemAxon
pKa (Strongest Basic)	7.09	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	72.55 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	27.06 m³·mol⁻¹	ChemAxon
Polarizability	11.69 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
DarkChem	[M+H]+	123.675	31661259
DarkChem	[M-H]-	118.583	31661259
DeepCCS	[M+H]+	123.078	30932474
DeepCCS	[M-H]-	120.279	30932474
DeepCCS	[M-2H]-	156.603	30932474
DeepCCS	[M+Na]+	131.415	30932474
AllCCS	[M+H]+	128.4	32859911
AllCCS	[M+H-H2O]+	124.3	32859911
AllCCS	[M+NH4]+	132.3	32859911
AllCCS	[M+Na]+	133.4	32859911
AllCCS	[M-H]-	124.9	32859911
AllCCS	[M+Na-2H]-	128.3	32859911
AllCCS	[M+HCOO]-	131.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hydroxyethyl glycine	NCC(=O)OCCO	1831.9	Standard polar	33892256
Hydroxyethyl glycine	NCC(=O)OCCO	1198.5	Standard non polar	33892256
Hydroxyethyl glycine	NCC(=O)OCCO	1120.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hydroxyethyl glycine,1TMS,isomer #1	C[Si](C)(C)OCCOC(=O)CN	1221.0	Semi standard non polar	33892256
Hydroxyethyl glycine,1TMS,isomer #2	C[Si](C)(C)NCC(=O)OCCO	1241.2	Semi standard non polar	33892256
Hydroxyethyl glycine,2TMS,isomer #1	C[Si](C)(C)NCC(=O)OCCO[Si](C)(C)C	1360.6	Semi standard non polar	33892256
Hydroxyethyl glycine,2TMS,isomer #1	C[Si](C)(C)NCC(=O)OCCO[Si](C)(C)C	1430.5	Standard non polar	33892256
Hydroxyethyl glycine,2TMS,isomer #1	C[Si](C)(C)NCC(=O)OCCO[Si](C)(C)C	1661.6	Standard polar	33892256
Hydroxyethyl glycine,2TMS,isomer #2	C[Si](C)(C)N(CC(=O)OCCO)[Si](C)(C)C	1497.6	Semi standard non polar	33892256
Hydroxyethyl glycine,2TMS,isomer #2	C[Si](C)(C)N(CC(=O)OCCO)[Si](C)(C)C	1464.5	Standard non polar	33892256
Hydroxyethyl glycine,2TMS,isomer #2	C[Si](C)(C)N(CC(=O)OCCO)[Si](C)(C)C	1764.9	Standard polar	33892256
Hydroxyethyl glycine,3TMS,isomer #1	C[Si](C)(C)OCCOC(=O)CN([Si](C)(C)C)[Si](C)(C)C	1588.7	Semi standard non polar	33892256
Hydroxyethyl glycine,3TMS,isomer #1	C[Si](C)(C)OCCOC(=O)CN([Si](C)(C)C)[Si](C)(C)C	1572.7	Standard non polar	33892256
Hydroxyethyl glycine,3TMS,isomer #1	C[Si](C)(C)OCCOC(=O)CN([Si](C)(C)C)[Si](C)(C)C	1587.5	Standard polar	33892256
Hydroxyethyl glycine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCOC(=O)CN	1448.3	Semi standard non polar	33892256
Hydroxyethyl glycine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCC(=O)OCCO	1476.5	Semi standard non polar	33892256
Hydroxyethyl glycine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC(=O)OCCO[Si](C)(C)C(C)(C)C	1771.0	Semi standard non polar	33892256
Hydroxyethyl glycine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC(=O)OCCO[Si](C)(C)C(C)(C)C	1841.5	Standard non polar	33892256
Hydroxyethyl glycine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC(=O)OCCO[Si](C)(C)C(C)(C)C	1880.1	Standard polar	33892256
Hydroxyethyl glycine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CC(=O)OCCO)[Si](C)(C)C(C)(C)C	1883.1	Semi standard non polar	33892256
Hydroxyethyl glycine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CC(=O)OCCO)[Si](C)(C)C(C)(C)C	1860.5	Standard non polar	33892256
Hydroxyethyl glycine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CC(=O)OCCO)[Si](C)(C)C(C)(C)C	1923.5	Standard polar	33892256
Hydroxyethyl glycine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCOC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2193.0	Semi standard non polar	33892256
Hydroxyethyl glycine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCOC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2152.4	Standard non polar	33892256
Hydroxyethyl glycine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCOC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1963.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxyethyl glycine GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9000000000-46daa552a0b094b95470	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxyethyl glycine GC-MS (1 TMS) - 70eV, Positive	splash10-001i-9100000000-9e00cdf97f8a209d3b2d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxyethyl glycine 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 - Hydroxyethyl glycine 10V, Positive-QTOF	splash10-00dj-9800000000-95425a89b7131b33e5d2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyethyl glycine 20V, Positive-QTOF	splash10-000t-9300000000-539561fdf13ab374a019	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyethyl glycine 40V, Positive-QTOF	splash10-055b-9000000000-d2cc56f8c26e3428abe4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyethyl glycine 10V, Negative-QTOF	splash10-0avi-9400000000-0bf418d3413ce8bc1fea	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyethyl glycine 20V, Negative-QTOF	splash10-0603-9300000000-45f904759e9fb12dc6c0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyethyl glycine 40V, Negative-QTOF	splash10-05fu-9000000000-324b383ef758e813bb37	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyethyl glycine 10V, Positive-QTOF	splash10-0002-9000000000-45eb70210e6bf39de86a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyethyl glycine 20V, Positive-QTOF	splash10-002b-9000000000-60d25ac9f7bc228cc42a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyethyl glycine 40V, Positive-QTOF	splash10-0002-9000000000-89b0dc23d9cdc29f8352	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyethyl glycine 10V, Negative-QTOF	splash10-00di-9000000000-2cd8f8027051abae53c6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyethyl glycine 20V, Negative-QTOF	splash10-00di-9000000000-f65bfe6f2a63d2e55dd8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyethyl glycine 40V, Negative-QTOF	splash10-00di-9000000000-3aebe206ed208de2078d	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹H 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

12603040

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 Hydroxyethyl glycine (HMDB0061148)

MOL for HMDB0061148 (Hydroxyethyl glycine)

3D MOL for HMDB0061148 (Hydroxyethyl glycine)

3D SDF for HMDB0061148 (Hydroxyethyl glycine)

3D-SDF for HMDB0061148 (Hydroxyethyl glycine)

PDB for HMDB0061148 (Hydroxyethyl glycine)

3D PDB for HMDB0061148 (Hydroxyethyl glycine)

SMILES for HMDB0061148 (Hydroxyethyl glycine)

INCHI for HMDB0061148 (Hydroxyethyl glycine)

Structure for HMDB0061148 (Hydroxyethyl glycine)

3D Structure for HMDB0061148 (Hydroxyethyl glycine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra