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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:21 UTC
Update Date2021-09-14 15:00:48 UTC
HMDB IDHMDB0032356
Secondary Accession Numbers
  • HMDB32356
Metabolite Identification
Common NameN-Lactoyl ethanolamine
DescriptionN-Lactoyl ethanolamine belongs to the class of organic compounds known as n-acylethanolamines. N-acylethanolamines are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of ethanolamine. Based on a literature review very few articles have been published on N-Lactoyl ethanolamine.
Structure
Data?1563862253
Synonyms
ValueSource
(+-)-Propanamide, 2-hydroxy-N-(2-hydroxyethyl)HMDB
Lactic acid monoethanolamideHMDB
N-(2-Hydroxyethyl)-lactamideHMDB
N-(2-Hydroxyethyl)lactamideHMDB
N-(beta-Hydroxyethyl)-2-hydroxypropionamideHMDB
1-Hydroxyethane-1-(2'- hydroxyethyl)carbonamideHMDB
2-Hydroxy-N-(2-hydroxyethyl)propanimidateHMDB
Chemical FormulaC5H11NO3
Average Molecular Weight133.1457
Monoisotopic Molecular Weight133.073893223
IUPAC Name2-hydroxy-N-(2-hydroxyethyl)propanamide
Traditional NameN-(2-hydroxyethyl)lactamide
CAS Registry Number5422-34-4
SMILES
CC(O)C(=O)NCCO
InChI Identifier
InChI=1S/C5H11NO3/c1-4(8)5(9)6-2-3-7/h4,7-8H,2-3H2,1H3,(H,6,9)
InChI KeyRZCHTMXTKQHYDT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acylethanolamines. N-acylethanolamines are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of ethanolamine.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentN-acylethanolamines
Alternative Parents
Substituents
  • N-acylethanolamine
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxamide group
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility251 g/LALOGPS
logP-1.5ALOGPS
logP-1.7ChemAxon
logS0.27ALOGPS
pKa (Strongest Acidic)13.47ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area69.56 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity31.85 m³·mol⁻¹ChemAxon
Polarizability13.43 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Collision Cross Sections

NameAdductTypeData SourceValueReference
DarkChem[M+H]+PredictedNot Available128.38831661259
DarkChem[M-H]-PredictedNot Available123.59531661259

Retention Indices

Underivatized

Not Available

Derivatized

DerivativeValueReference
N-Lactoyl ethanolamine,1TMS,#11378.3629https://arxiv.org/abs/1905.12712
N-Lactoyl ethanolamine,1TMS,#21382.9855https://arxiv.org/abs/1905.12712
N-Lactoyl ethanolamine,1TMS,#31367.8555https://arxiv.org/abs/1905.12712
N-Lactoyl ethanolamine,2TMS,#11483.2393https://arxiv.org/abs/1905.12712
N-Lactoyl ethanolamine,2TMS,#21429.0381https://arxiv.org/abs/1905.12712
N-Lactoyl ethanolamine,2TMS,#31447.1349https://arxiv.org/abs/1905.12712
N-Lactoyl ethanolamine,1TBDMS,#11623.3173https://arxiv.org/abs/1905.12712
N-Lactoyl ethanolamine,1TBDMS,#21628.7908https://arxiv.org/abs/1905.12712
N-Lactoyl ethanolamine,1TBDMS,#31577.8127https://arxiv.org/abs/1905.12712
N-Lactoyl ethanolamine,2TBDMS,#11914.8712https://arxiv.org/abs/1905.12712
N-Lactoyl ethanolamine,2TBDMS,#21870.4636https://arxiv.org/abs/1905.12712
N-Lactoyl ethanolamine,2TBDMS,#31891.7963https://arxiv.org/abs/1905.12712
Spectra

GC-MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9000000000-b3dbc4aaf203efccd19d2017-09-01View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-014i-2910000000-6350e631cdfd8659980b2017-10-06View Spectrum

LC-MS/MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9300000000-380099543b14a0549c9c2016-08-02View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9100000000-916633c733bd390ae2cc2016-08-02View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-1068a39731b50e335d3a2016-08-02View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-5900000000-2c60f4080f2559578d4e2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-9400000000-383300519fe0c8bb1da82016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dl-9000000000-5816421dde4ddaa12e2d2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9300000000-dde17f1c161ecac7a35c2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-d9e9a6f50c598af911962021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006w-9000000000-286e6b1cf70f9a225ec72021-09-22View Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB009682
KNApSAcK IDNot Available
Chemspider ID86153
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound95457
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .