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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:42:33 UTC
Update Date2023-02-21 17:26:32 UTC
HMDB IDHMDB0038394
Secondary Accession Numbers
  • HMDB38394
Metabolite Identification
Common NameO-Acetylethanolamine
DescriptionO-Acetylethanolamine belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). O-Acetylethanolamine has been detected, but not quantified in, pulses. This could make O-acetylethanolamine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on O-Acetylethanolamine.
Structure
Data?1677000392
Synonyms
ValueSource
2-AcetoxyethylamineHMDB
2-Aminoethyl acetic acidGenerator
Chemical FormulaC4H9NO2
Average Molecular Weight103.1198
Monoisotopic Molecular Weight103.063328537
IUPAC Name2-aminoethyl acetate
Traditional Name2-aminoethyl acetate
CAS Registry Number1854-30-4
SMILES
CC(=O)OCCN
InChI Identifier
InChI=1S/C4H9NO2/c1-4(6)7-3-2-5/h2-3,5H2,1H3
InChI KeyHBVZRPAKZOLBPL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Amino acid or derivatives
  • 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 FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
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 Solubility496 g/LALOGPS
logP-1.1ALOGPS
logP-0.87ChemAxon
logS0.68ALOGPS
pKa (Strongest Basic)9.23ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.32 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity25.36 m³·mol⁻¹ChemAxon
Polarizability10.7 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]+120.75931661259
DarkChem[M-H]-114.8131661259
DeepCCS[M+H]+118.38830932474
DeepCCS[M-H]-116.15230932474
DeepCCS[M-2H]-152.1730932474
DeepCCS[M+Na]+126.94130932474
AllCCS[M+H]+126.032859911
AllCCS[M+H-H2O]+121.732859911
AllCCS[M+NH4]+130.032859911
AllCCS[M+Na]+131.132859911
AllCCS[M-H]-125.732859911
AllCCS[M+Na-2H]-129.732859911
AllCCS[M+HCOO]-134.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
O-AcetylethanolamineCC(=O)OCCN1496.6Standard polar33892256
O-AcetylethanolamineCC(=O)OCCN903.3Standard non polar33892256
O-AcetylethanolamineCC(=O)OCCN861.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
O-Acetylethanolamine,1TMS,isomer #1CC(=O)OCCN[Si](C)(C)C1038.3Semi standard non polar33892256
O-Acetylethanolamine,1TMS,isomer #1CC(=O)OCCN[Si](C)(C)C1109.5Standard non polar33892256
O-Acetylethanolamine,2TMS,isomer #1CC(=O)OCCN([Si](C)(C)C)[Si](C)(C)C1300.5Semi standard non polar33892256
O-Acetylethanolamine,2TMS,isomer #1CC(=O)OCCN([Si](C)(C)C)[Si](C)(C)C1283.8Standard non polar33892256
O-Acetylethanolamine,1TBDMS,isomer #1CC(=O)OCCN[Si](C)(C)C(C)(C)C1265.2Semi standard non polar33892256
O-Acetylethanolamine,1TBDMS,isomer #1CC(=O)OCCN[Si](C)(C)C(C)(C)C1318.1Standard non polar33892256
O-Acetylethanolamine,2TBDMS,isomer #1CC(=O)OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1711.8Semi standard non polar33892256
O-Acetylethanolamine,2TBDMS,isomer #1CC(=O)OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1701.7Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - O-Acetylethanolamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-001l-9000000000-139ef5746135378782332017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - O-Acetylethanolamine 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 - O-Acetylethanolamine 10V, Positive-QTOFsplash10-0udl-9800000000-b5e2378ff05c2a3014d52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-Acetylethanolamine 20V, Positive-QTOFsplash10-0006-9100000000-bd9ced06543519cca99f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-Acetylethanolamine 40V, Positive-QTOFsplash10-0006-9000000000-6eae65658657897bcbf52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-Acetylethanolamine 10V, Negative-QTOFsplash10-0udl-9700000000-cc9ef09dab4e3ff589ab2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-Acetylethanolamine 20V, Negative-QTOFsplash10-0zfu-9400000000-92935417fb4a209d4aa52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-Acetylethanolamine 40V, Negative-QTOFsplash10-0006-9000000000-b8fa99b70f18b23347332016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-Acetylethanolamine 10V, Positive-QTOFsplash10-0006-9000000000-d12f33fd18c9117cd4a72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-Acetylethanolamine 20V, Positive-QTOFsplash10-0006-9000000000-7c1cf2969b6e933b13972021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-Acetylethanolamine 40V, Positive-QTOFsplash10-0006-9000000000-b87debdd278a60d11b582021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-Acetylethanolamine 10V, Negative-QTOFsplash10-0a4i-9000000000-c01bbbf5bed889264ddb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-Acetylethanolamine 20V, Negative-QTOFsplash10-0a4i-9000000000-c01bbbf5bed889264ddb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-Acetylethanolamine 40V, Negative-QTOFsplash10-0a4i-9000000000-9e2bab7e30574fd7ec652021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C 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
  • 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 IDFDB017745
KNApSAcK IDC00054017
Chemspider ID101032
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound112720
PDB IDNot Available
ChEBI ID173361
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 References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .