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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:34:24 UTC
Update Date2021-09-26 22:58:31 UTC
HMDB IDHMDB0248308
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Aminoacetaldehyde
Description2-Aminoacetaldehyde belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group. 2-Aminoacetaldehyde is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on 2-Aminoacetaldehyde. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-aminoacetaldehyde is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Aminoacetaldehyde is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
Synonyms
ValueSource
AminoacetaldehydeChEBI
2-AminoacetaldehydeMeSH, KEGG
Chemical FormulaC2H5NO
Average Molecular Weight59.0672
Monoisotopic Molecular Weight59.037113787
IUPAC Name2-aminoacetaldehyde
Traditional Nameaminoacetaldehyde
CAS Registry NumberNot Available
SMILES
NCC=O
InChI Identifier
InChI=1S/C2H5NO/c3-1-2-4/h2H,1,3H2
InChI KeyLYIIBVSRGJSHAV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentMonoalkylamines
Alternative Parents
Substituents
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not 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
logP-1.6ALOGPS
logP-1.3ChemAxon
logS0.96ALOGPS
pKa (Strongest Acidic)16.64ChemAxon
pKa (Strongest Basic)7.81ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area43.09 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity15.08 m³·mol⁻¹ChemAxon
Polarizability5.77 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
DeepCCS[M+H]+117.7130932474
DeepCCS[M-H]-115.87430932474
DeepCCS[M-2H]-151.16130932474
DeepCCS[M+Na]+125.03830932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-AminoacetaldehydeNCC=O1197.5Standard polar33892256
2-AminoacetaldehydeNCC=O572.4Standard non polar33892256
2-AminoacetaldehydeNCC=O605.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Aminoacetaldehyde,1TMS,isomer #1C[Si](C)(C)OC=CN940.7Semi standard non polar33892256
2-Aminoacetaldehyde,1TMS,isomer #1C[Si](C)(C)OC=CN910.4Standard non polar33892256
2-Aminoacetaldehyde,1TMS,isomer #1C[Si](C)(C)OC=CN1373.3Standard polar33892256
2-Aminoacetaldehyde,1TMS,isomer #2C[Si](C)(C)NCC=O918.2Semi standard non polar33892256
2-Aminoacetaldehyde,1TMS,isomer #2C[Si](C)(C)NCC=O870.4Standard non polar33892256
2-Aminoacetaldehyde,1TMS,isomer #2C[Si](C)(C)NCC=O1264.2Standard polar33892256
2-Aminoacetaldehyde,2TMS,isomer #1C[Si](C)(C)NC=CO[Si](C)(C)C1151.7Semi standard non polar33892256
2-Aminoacetaldehyde,2TMS,isomer #1C[Si](C)(C)NC=CO[Si](C)(C)C1071.6Standard non polar33892256
2-Aminoacetaldehyde,2TMS,isomer #1C[Si](C)(C)NC=CO[Si](C)(C)C1230.8Standard polar33892256
2-Aminoacetaldehyde,2TMS,isomer #2C[Si](C)(C)N(CC=O)[Si](C)(C)C1157.2Semi standard non polar33892256
2-Aminoacetaldehyde,2TMS,isomer #2C[Si](C)(C)N(CC=O)[Si](C)(C)C1072.5Standard non polar33892256
2-Aminoacetaldehyde,2TMS,isomer #2C[Si](C)(C)N(CC=O)[Si](C)(C)C1180.8Standard polar33892256
2-Aminoacetaldehyde,3TMS,isomer #1C[Si](C)(C)OC=CN([Si](C)(C)C)[Si](C)(C)C1330.0Semi standard non polar33892256
2-Aminoacetaldehyde,3TMS,isomer #1C[Si](C)(C)OC=CN([Si](C)(C)C)[Si](C)(C)C1216.2Standard non polar33892256
2-Aminoacetaldehyde,3TMS,isomer #1C[Si](C)(C)OC=CN([Si](C)(C)C)[Si](C)(C)C1224.1Standard polar33892256
2-Aminoacetaldehyde,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=CN1148.7Semi standard non polar33892256
2-Aminoacetaldehyde,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=CN1135.0Standard non polar33892256
2-Aminoacetaldehyde,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=CN1624.0Standard polar33892256
2-Aminoacetaldehyde,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCC=O1145.6Semi standard non polar33892256
2-Aminoacetaldehyde,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCC=O1106.0Standard non polar33892256
2-Aminoacetaldehyde,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCC=O1375.0Standard polar33892256
2-Aminoacetaldehyde,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC=CO[Si](C)(C)C(C)(C)C1590.5Semi standard non polar33892256
2-Aminoacetaldehyde,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC=CO[Si](C)(C)C(C)(C)C1494.3Standard non polar33892256
2-Aminoacetaldehyde,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC=CO[Si](C)(C)C(C)(C)C1476.7Standard polar33892256
2-Aminoacetaldehyde,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CC=O)[Si](C)(C)C(C)(C)C1522.4Semi standard non polar33892256
2-Aminoacetaldehyde,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CC=O)[Si](C)(C)C(C)(C)C1508.3Standard non polar33892256
2-Aminoacetaldehyde,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CC=O)[Si](C)(C)C(C)(C)C1393.2Standard polar33892256
2-Aminoacetaldehyde,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1901.5Semi standard non polar33892256
2-Aminoacetaldehyde,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1823.6Standard non polar33892256
2-Aminoacetaldehyde,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1593.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Aminoacetaldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-053r-9000000000-ba95ebd8615ded7dbb112016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Aminoacetaldehyde 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 - 2-Aminoacetaldehyde 10V, Positive-QTOFsplash10-03di-9000000000-ce54a7a33496594996932015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminoacetaldehyde 20V, Positive-QTOFsplash10-03dl-9000000000-bec3be4e50f19f6b82512015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminoacetaldehyde 40V, Positive-QTOFsplash10-0006-9000000000-4adb9d6c5ef2478ae12a2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminoacetaldehyde 10V, Negative-QTOFsplash10-0a4i-9000000000-c3e9c71018dc3213271a2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminoacetaldehyde 20V, Negative-QTOFsplash10-0a4i-9000000000-29ce7596ac1e0daaa5b62015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminoacetaldehyde 40V, Negative-QTOFsplash10-0006-9000000000-722d2ceec96a4e65601a2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminoacetaldehyde 10V, Positive-QTOFsplash10-03dl-9000000000-6a00a474ec6ab844cf722021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminoacetaldehyde 20V, Positive-QTOFsplash10-03dl-9000000000-57e8adc37b260800a7292021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminoacetaldehyde 40V, Positive-QTOFsplash10-0006-9000000000-4ce6f494860891efd53b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminoacetaldehyde 10V, Negative-QTOFsplash10-0a4i-9000000000-0d3d5066ba65a1714c212021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminoacetaldehyde 20V, Negative-QTOFsplash10-0a4i-9000000000-0d3d5066ba65a1714c212021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminoacetaldehyde 40V, Negative-QTOFsplash10-052f-9000000000-d015dddb40a9169b22df2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal 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 ID356
KEGG Compound IDC06735
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAminoacetaldehyde
METLIN IDNot Available
PubChem Compound363
PDB IDNot Available
ChEBI ID17628
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. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]