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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-07-22 19:51:00 UTC
Update Date2023-02-21 17:30:20 UTC
HMDB IDHMDB0061148
Secondary Accession Numbers
  • HMDB61148
Metabolite Identification
Common NameHydroxyethyl glycine
DescriptionHydroxyethyl 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
Data?1677000620
SynonymsNot Available
Chemical FormulaC4H9NO3
Average Molecular Weight119.1192
Monoisotopic Molecular Weight119.058243159
IUPAC Name2-hydroxyethyl 2-aminoacetate
Traditional Name2-hydroxyethyl 2-aminoacetate
CAS Registry NumberNot Available
SMILES
NCC(=O)OCCO
InChI Identifier
InChI=1S/C4H9NO3/c5-3-4(7)8-2-1-6/h6H,1-3,5H2
InChI KeyXSISQURPIRTMAY-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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha 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 FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility681 g/LALOGPS
logP-1.3ALOGPS
logP-1.7ChemAxon
logS0.76ALOGPS
pKa (Strongest Acidic)15.1ChemAxon
pKa (Strongest Basic)7.09ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area72.55 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity27.06 m³·mol⁻¹ChemAxon
Polarizability11.69 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+123.67531661259
DarkChem[M-H]-118.58331661259
DeepCCS[M+H]+123.07830932474
DeepCCS[M-H]-120.27930932474
DeepCCS[M-2H]-156.60330932474
DeepCCS[M+Na]+131.41530932474
AllCCS[M+H]+128.432859911
AllCCS[M+H-H2O]+124.332859911
AllCCS[M+NH4]+132.332859911
AllCCS[M+Na]+133.432859911
AllCCS[M-H]-124.932859911
AllCCS[M+Na-2H]-128.332859911
AllCCS[M+HCOO]-131.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Hydroxyethyl glycineNCC(=O)OCCO1831.9Standard polar33892256
Hydroxyethyl glycineNCC(=O)OCCO1198.5Standard non polar33892256
Hydroxyethyl glycineNCC(=O)OCCO1120.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Hydroxyethyl glycine,1TMS,isomer #1C[Si](C)(C)OCCOC(=O)CN1221.0Semi standard non polar33892256
Hydroxyethyl glycine,1TMS,isomer #2C[Si](C)(C)NCC(=O)OCCO1241.2Semi standard non polar33892256
Hydroxyethyl glycine,2TMS,isomer #1C[Si](C)(C)NCC(=O)OCCO[Si](C)(C)C1360.6Semi standard non polar33892256
Hydroxyethyl glycine,2TMS,isomer #1C[Si](C)(C)NCC(=O)OCCO[Si](C)(C)C1430.5Standard non polar33892256
Hydroxyethyl glycine,2TMS,isomer #1C[Si](C)(C)NCC(=O)OCCO[Si](C)(C)C1661.6Standard polar33892256
Hydroxyethyl glycine,2TMS,isomer #2C[Si](C)(C)N(CC(=O)OCCO)[Si](C)(C)C1497.6Semi standard non polar33892256
Hydroxyethyl glycine,2TMS,isomer #2C[Si](C)(C)N(CC(=O)OCCO)[Si](C)(C)C1464.5Standard non polar33892256
Hydroxyethyl glycine,2TMS,isomer #2C[Si](C)(C)N(CC(=O)OCCO)[Si](C)(C)C1764.9Standard polar33892256
Hydroxyethyl glycine,3TMS,isomer #1C[Si](C)(C)OCCOC(=O)CN([Si](C)(C)C)[Si](C)(C)C1588.7Semi standard non polar33892256
Hydroxyethyl glycine,3TMS,isomer #1C[Si](C)(C)OCCOC(=O)CN([Si](C)(C)C)[Si](C)(C)C1572.7Standard non polar33892256
Hydroxyethyl glycine,3TMS,isomer #1C[Si](C)(C)OCCOC(=O)CN([Si](C)(C)C)[Si](C)(C)C1587.5Standard polar33892256
Hydroxyethyl glycine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCOC(=O)CN1448.3Semi standard non polar33892256
Hydroxyethyl glycine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCC(=O)OCCO1476.5Semi standard non polar33892256
Hydroxyethyl glycine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCC(=O)OCCO[Si](C)(C)C(C)(C)C1771.0Semi standard non polar33892256
Hydroxyethyl glycine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCC(=O)OCCO[Si](C)(C)C(C)(C)C1841.5Standard non polar33892256
Hydroxyethyl glycine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCC(=O)OCCO[Si](C)(C)C(C)(C)C1880.1Standard polar33892256
Hydroxyethyl glycine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CC(=O)OCCO)[Si](C)(C)C(C)(C)C1883.1Semi standard non polar33892256
Hydroxyethyl glycine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CC(=O)OCCO)[Si](C)(C)C(C)(C)C1860.5Standard non polar33892256
Hydroxyethyl glycine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CC(=O)OCCO)[Si](C)(C)C(C)(C)C1923.5Standard polar33892256
Hydroxyethyl glycine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCOC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2193.0Semi standard non polar33892256
Hydroxyethyl glycine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCOC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2152.4Standard non polar33892256
Hydroxyethyl glycine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCOC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1963.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Hydroxyethyl glycine GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-46daa552a0b094b954702017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydroxyethyl glycine GC-MS (1 TMS) - 70eV, Positivesplash10-001i-9100000000-9e00cdf97f8a209d3b2d2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydroxyethyl glycine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxyethyl glycine 10V, Positive-QTOFsplash10-00dj-9800000000-95425a89b7131b33e5d22017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxyethyl glycine 20V, Positive-QTOFsplash10-000t-9300000000-539561fdf13ab374a0192017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxyethyl glycine 40V, Positive-QTOFsplash10-055b-9000000000-d2cc56f8c26e3428abe42017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxyethyl glycine 10V, Negative-QTOFsplash10-0avi-9400000000-0bf418d3413ce8bc1fea2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxyethyl glycine 20V, Negative-QTOFsplash10-0603-9300000000-45f904759e9fb12dc6c02017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxyethyl glycine 40V, Negative-QTOFsplash10-05fu-9000000000-324b383ef758e813bb372017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxyethyl glycine 10V, Positive-QTOFsplash10-0002-9000000000-45eb70210e6bf39de86a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxyethyl glycine 20V, Positive-QTOFsplash10-002b-9000000000-60d25ac9f7bc228cc42a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxyethyl glycine 40V, Positive-QTOFsplash10-0002-9000000000-89b0dc23d9cdc29f83522021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxyethyl glycine 10V, Negative-QTOFsplash10-00di-9000000000-2cd8f8027051abae53c62021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxyethyl glycine 20V, Negative-QTOFsplash10-00di-9000000000-f65bfe6f2a63d2e55dd82021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxyethyl glycine 40V, Negative-QTOFsplash10-00di-9000000000-3aebe206ed208de2078d2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12603040
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available