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Human Metabolome Database Version 3.5

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Showing metabocard for N-Decanoylglycine (HMDB13267)

Record Information
Version 3.5
Creation Date 2009-11-30 08:51:59 -0700
Update Date 2013-02-08 17:30:00 -0700
HMDB ID HMDB13267
Secondary Accession Numbers None
Metabolite Identification
Common Name N-Decanoylglycine
Description N-Decanoylglycine is an acylglycine with C-10 fatty acid group as the acyl moiety. Acylglycines 1 possess a common amidoacetic acid moiety and are normally minor metabolites of fatty acids. Elevated levels of certain acylglycines appear in the urine and blood of patients with various fatty acid oxidation disorders. They are normally produced through the action of glycine N-acyltransferase which is an enzyme that catalyzes the chemical reaction: acyl-CoA + glycineMCoA + Nacylglycine.
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
  1. Acylglycine c:10
  2. Decanoylglycine
Chemical Formula C12H23NO3
Average Molecular Weight 229.3159
Monoisotopic Molecular Weight 229.167793607
IUPAC Name 2-decanamidoacetic acid
Traditional IUPAC Name decanamidoacetic acid
CAS Registry Number Not Available
SMILES CCCCCCCCCC(=O)NCC(O)=O
InChI Identifier InChI=1S/C12H23NO3/c1-2-3-4-5-6-7-8-9-11(14)13-10-12(15)16/h2-10H2,1H3,(H,13,14)(H,15,16)
InChI Key WRRYZYASRAUROW-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
  • Alpha Amino Acids and Derivatives
Substituents
  • Carboxamide Group
  • Carboxylic Acid
  • N Acyl Amine
  • Secondary Carboxylic Acid Amide
Direct Parent Acyl Glycines
Ontology
Status Expected and Not Quantified
Origin
  • Endogenous
Biofunction Not Available
Application Not Available
Cellular locations Not Available
Physical Properties
State Solid
Experimental Properties
Property Value Reference
Melting Point Not Available 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 0.16 g/L ALOGPS
LogP 3.03 ALOGPS
LogP 2.48 ChemAxon
LogS -3.15 ALOGPS
pKa (strongest acidic) 4.05 ChemAxon
pKa (strongest basic) -0.95 ChemAxon
Hydrogen Acceptor Count 3 ChemAxon
Hydrogen Donor Count 2 ChemAxon
Polar Surface Area 66.4 A2 ChemAxon
Rotatable Bond Count 10 ChemAxon
Refractivity 62.28 ChemAxon
Polarizability 27.07 ChemAxon
Formal Charge 0 ChemAxon
Physiological Charge -1 ChemAxon
Spectra
Not Available
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 FDB029360
KNApSAcK ID Not Available
Chemspider ID 1361783 Link_out
KEGG Compound ID Not Available
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link Not Available
NuGOwiki Link HMDB13267 Link_out
Metagene Link HMDB13267 Link_out
METLIN ID Not Available
PubChem Compound 1712391 Link_out
PDB ID Not Available
ChEBI ID Not Available
References
Synthesis Reference Not Available
Material Safety Data Sheet (MSDS) Not Available
General References Not Available