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ethanolamine   Click here for help

GtoPdb Ligand ID: 14272

Synonyms: monoethanolamine (MEA) | olamine
PDB Ligand
Compound class: Metabolite
Comment: Ethanolamine is a precursor for the biosynthesis of major phospholipids such as phosphatidylethanolamine and phosphatidylcholine. In humans ethanolamine is obtained from the diet, or is generated by the turnover of phosphatidylethanolamine, anandamide and sphingosine phosphate.
2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/). All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 1
Topological polar surface area 46.25
Molecular weight 61.08
XLogP -1.28
No. Lipinski's rules broken 0

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

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Canonical SMILES C(CO)N
Isomeric SMILES C(CO)N
InChI InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2
InChI Key HZAXFHJVJLSVMW-UHFFFAOYSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
Classification Click here for help
Compound class Metabolite
IUPAC Name Click here for help
2-aminoethanol
International Nonproprietary Names Click here for help
INN number INN
497 olamine
Synonyms Click here for help
monoethanolamine (MEA) | olamine
Database Links Click here for help
CAS Registry No. 141-43-5 (source: PubChem)
ChEBI CHEBI:16000
ChEMBL Ligand CHEMBL104943
PubChem CID 700
RCSB PDB Ligand ETA
Search Google for chemical match using the InChIKey HZAXFHJVJLSVMW-UHFFFAOYSA-N
Search Google for chemicals with the same backbone HZAXFHJVJLSVMW
Search PubMed clinical trials olamine
Search PubMed titles olamine
Search PubMed titles/abstracts olamine
UniChem Compound Search for chemical match using the InChIKey HZAXFHJVJLSVMW-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey HZAXFHJVJLSVMW-UHFFFAOYSA-N