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Record Information
Version4.0
StatusPredicted
Creation Date2017-09-19 20:24:10 UTC
Update Date2017-12-08 07:09:11 UTC
HMDB IDHMDB0142449
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-(methylamino)ethan-1-ol
Description2-(methylamino)ethan-1-ol is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-(methylamino)acetaldehyde. It is generated by Carbonyl reductase [NADPH] 1 (P16152) enzyme via an aldehyde-reduction reaction. This aldehyde-reduction occurs in humans.
Structure
Thumb
Synonyms
ValueSource
(2-Hydroxyethyl)methylamineChEBI
2-(N-methylamino)EthanolChEBI
2-Hydroxy-N-methylethylamineChEBI
2-MethylaminoethanolChEBI
2-N-MonomethylaminoethanolChEBI
beta-(methylamino)EthanolChEBI
Methyl(2-hydroxyethyl)amineChEBI
Methyl(beta-hydroxyethyl)amineChEBI
MethylethanolamineChEBI
MethylethylolamineChEBI
Monomethyl-aminoaethanolChEBI
MonomethylaminoethanolChEBI
MonomethylethanolamineChEBI
MonomethylmonoethanolamineChEBI
N-(2-Hydroxyethyl)-N-methylamineChEBI
N-(2-Hydroxyethyl)methylamineChEBI
N-Methyl-2-aminoethanolChEBI
N-Methyl-2-ethanolamineChEBI
N-Methyl-2-hydroxyethylamineChEBI
N-Methyl-N-(2-hydroxyethyl)amineChEBI
N-Methyl-N-(beta-hydroxyethyl)amineChEBI
N-MethylaminoethanolChEBI
N-MethylmonoethanolamineChEBI
N-MonomethylaminoethanolChEBI
N-MonomethylethanolamineChEBI
b-(methylamino)EthanolGenerator
β-(methylamino)ethanolGenerator
Methyl(b-hydroxyethyl)amineGenerator
Methyl(β-hydroxyethyl)amineGenerator
N-Methyl-N-(b-hydroxyethyl)amineGenerator
N-Methyl-N-(β-hydroxyethyl)amineGenerator
Chemical FormulaC3H9NO
Average Molecular Weight75.111
Monoisotopic Molecular Weight75.068413914
IUPAC Name2-(methylamino)ethan-1-ol
Traditional Namemethylethanolamine
CAS Registry NumberNot Available
SMILES
CNCCO
InChI Identifier
InChI=1S/C3H9NO/c1-4-2-3-5/h4-5H,2-3H2,1H3
InChI KeyOPKOKAMJFNKNAS-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom.
KingdomOrganic compounds
Super ClassOrganonitrogen compounds
ClassAmines
Sub ClassAlkanolamines
Direct Parent1,2-aminoalcohols
Alternative Parents
Substituents
  • 1,2-aminoalcohol
  • Secondary amine
  • Secondary aliphatic amine
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Source:

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
logP-1ALOGPS
logP-0.88ChemAxon
logS1.06ALOGPS
pKa (Strongest Acidic)15.6ChemAxon
pKa (Strongest Basic)9.81ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area32.26 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity20.99 m³·mol⁻¹ChemAxon
Polarizability8.64 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-006x-9100000000-689fdfee662acb01a01aView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-28d948483a5dc24b8a4dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9000000000-15a10fdeb3b1b539a31cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-9000000000-26d8b6118418dd33bf9dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a5c-9000000000-e01b1ae46d01d315a721View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-a6f048a35631d75832dcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-ad60d70034eba63793c0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-636e7959cb473e5ba3c2View in MoNA
Biological Properties
Cellular LocationsNot Available
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
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID13836021
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkN-Methylethanolamine
METLIN IDNot Available
PubChem Compound8016
PDB IDNot Available
ChEBI ID21763
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Djoumbou Feunang, Yannick (2017). Cheminformatics Tools for Enabling Metabolomics, 2017 (PhD thesis). University of Alberta.

Enzymes

General function:
Involved in sulfotransferase activity
Specific function:
Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of many hormones, neurotransmitters, drugs and xenobiotic compounds. Sulfonation increases the water solubility of most compounds, and therefore their renal excretion, but it can also result in bioactivation to form active metabolites. Sulfates hydroxysteroids like DHEA. Isoform 1 preferentially sulfonates cholesterol, and isoform 2 avidly sulfonates pregnenolone but not cholesterol.
Gene Name:
SULT2B1
Uniprot ID:
O00204
Molecular weight:
39598.595
Reactions
2-(methylamino)ethan-1-ol → [2-(methylamino)ethoxy]sulfonic aciddetails
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:
UGT1A1
Uniprot ID:
P22309
Molecular weight:
59590.91
Reactions
2-(methylamino)ethan-1-ol → 3,4,5-trihydroxy-6-[2-(methylamino)ethoxy]oxane-2-carboxylic aciddetails