Hmp_logo

Human Metabolome Database Version 3.5

HMDB has recently undergone some major changes, if you are experiencing problems please click here to provide us with feedback.

Showing metabocard for N-Methyl-a-aminoisobutyric acid (HMDB02141)

Record Information
Version 3.5
Creation Date 2006-05-22 08:17:38 -0600
Update Date 2013-02-08 17:11:27 -0700
HMDB ID HMDB02141
Secondary Accession Numbers None
Metabolite Identification
Common Name N-Methyl-a-aminoisobutyric acid
Description N-Methyl-a-aminoisobutyric acid is a metabolite that is actively incorporated into the cell by the actions of Interleukin 1-beta and Interleukin 6 via sodium dependent transport systems (PMID 16202926 Link_out).
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
  1. N-Methyl-a-aminoisobutyrate
  2. N-Methyl-alpha-aminoisobutyrate
  3. N-Methyl-alpha-aminoisobutyric acid
Chemical Formula C5H11NO2
Average Molecular Weight 117.1463
Monoisotopic Molecular Weight 117.078978601
IUPAC Name 2-methyl-2-(methylamino)propanoic acid
Traditional IUPAC Name 2-methyl-2-(methylamino)propanoic acid
CAS Registry Number 2566-34-9
SMILES CNC(C)(C)C(O)=O
InChI Identifier InChI=1S/C5H11NO2/c1-5(2,6-3)4(7)8/h6H,1-3H3,(H,7,8)
InChI Key DLAMVQGYEVKIRE-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom Organic Compounds
Super Class Amino Acids, Peptides, and Analogues
Class Amino Acids and Derivatives
Sub Class Alpha Amino Acids and Derivatives
Other Descriptors
  • Aliphatic Acyclic Compounds
Substituents
  • Carboxylic Acid
  • Secondary Aliphatic Amine (Dialkylamine)
Direct Parent Alpha Amino Acids and Derivatives
Ontology
Status Expected and Not Quantified
Origin
  • Endogenous
Biofunction
  • Protein synthesis, amino acid biosynthesis
Application Not Available
Cellular locations Not Available
Physical Properties
State Solid
Experimental Properties
Property Value Reference
Melting Point 300 °C Not Available
Boiling Point Not Available Not Available
Water Solubility Not Available Not Available
LogP Not Available Not Available
Predicted Properties
Property Value Source
Water Solubility 136 g/L ALOGPS
LogP -2.08 ALOGPS
LogP -2.2 ChemAxon
LogS 0.06 ALOGPS
pKa (strongest acidic) 2.23 ChemAxon
pKa (strongest basic) 10.52 ChemAxon
Hydrogen Acceptor Count 3 ChemAxon
Hydrogen Donor Count 2 ChemAxon
Polar Surface Area 49.33 A2 ChemAxon
Rotatable Bond Count 2 ChemAxon
Refractivity 29.99 ChemAxon
Polarizability 12.27 ChemAxon
Formal Charge 0 ChemAxon
Physiological Charge 0 ChemAxon
Spectra
1H NMR Spectrum
MS/MS Spectrum Quattro_QQQ 10
MS/MS Spectrum Quattro_QQQ 25
MS/MS Spectrum Quattro_QQQ 40
[1H,13C] 2D NMR Spectrum
Biological Properties
Cellular Locations Not Available
Biofluid Locations Not Available
Tissue Location Not Available
Pathways Not Available
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease References None
Associated OMIM IDs None
DrugBank ID Not Available
Phenol Explorer Compound ID Not Available
Phenol Explorer Metabolite ID Not Available
FoodDB ID FDB022865
KNApSAcK ID Not Available
Chemspider ID 68242 Link_out
KEGG Compound ID Not Available
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link Not Available
NuGOwiki Link HMDB02141 Link_out
Metagene Link HMDB02141 Link_out
METLIN ID 6508 Link_out
PubChem Compound 6951124 Link_out
PDB ID Not Available
ChEBI ID Not Available
References
Synthesis Reference Not Available
Material Safety Data Sheet (MSDS) Download (PDF)
General References
  1. Thongsong B, Subramanian RK, Ganapathy V, Prasad PD: Inhibition of amino acid transport system a by interleukin-1beta in trophoblasts. J Soc Gynecol Investig. 2005 Oct;12(7):495-503. Pubmed: 16202926 Link_out