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Record Information
Version4.0
Creation Date2013-06-15 17:09:57 UTC
Update Date2017-09-23 14:23:52 UTC
HMDB IDHMDB0060587
Secondary Accession Numbers
  • HMDB60587
StatusExpected but not Quantified
Metabolite Identification
Common NameAminoethoxyacetic acid
DescriptionAminoethoxyacetic acid 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
Thumb
Synonyms
ValueSource
2-(2-Aminoethoxy)acetic acidMeSH
Chemical FormulaC4H8NO3
Average Molecular Weight118.1112
Monoisotopic Molecular Weight118.050418127
IUPAC Name2-(2-aminoethoxy)acetate
Traditional Name2-(2-aminoethoxy)acetate
CAS Registry NumberNot Available
SMILES
NCCOCC([O-])=O
InChI Identifier
InChI=1S/C4H9NO3/c5-1-2-8-3-4(6)7/h1-3,5H2,(H,6,7)/p-1
InChI KeyGNRLUBOJIGSVNT-UHFFFAOYSA-M
Chemical Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as amino acids. These are organic compounds that contain at least one carboxyl group and one amino group.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganic acids and derivatives
Sub ClassCarboxylic acids and derivatives
Direct ParentAmino acids
Alternative Parents
Substituents
  • Amino acid
  • Carboxylic acid
  • Dialkyl ether
  • Ether
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Organic nitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic anion
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility639.0 mg/mLALOGPS
logP-1.4ALOGPS
logP-3.5ChemAxon
logS0.67ALOGPS
pKa (Strongest Acidic)3.75ChemAxon
pKa (Strongest Basic)9.45ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area75.38 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity37.88 m3·mol-1ChemAxon
Polarizability11.25 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Biological Properties
Cellular Locations
  • Cytoplasm
Biofluid Locations
  • Blood
  • Urine
Tissue Location
  • Kidney
  • Liver
PathwaysNot Available
NameSMPDB/PathwhizKEGG
No entries found
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not Quantified Not AvailableNot AvailableNormal
    details
    UrineExpected but not Quantified Not AvailableNot AvailableNormal
      details
      Abnormal Concentrations
      Not Available
      Associated Disorders and Diseases
      Disease ReferencesNone
      Associated OMIM IDsNone
      DrugBank IDNot Available
      DrugBank Metabolite IDDBMET00797
      Phenol Explorer Compound IDNot Available
      Phenol Explorer Metabolite IDNot Available
      FoodDB IDNot Available
      KNApSAcK IDNot Available
      Chemspider IDNot Available
      KEGG Compound IDNot Available
      BioCyc IDNot Available
      BiGG IDNot Available
      Wikipedia LinkNot Available
      NuGOwiki LinkHMDB0060587
      METLIN IDNot Available
      PubChem Compound21999450
      PDB IDNot Available
      ChEBI IDNot Available
      References
      Synthesis ReferenceNot Available
      Material Safety Data Sheet (MSDS)Not Available
      General ReferencesNot Available