Showing metabocard for Capryloylglycine (BMDB0000832)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:37:17 UTC
Update Date2020-04-22 15:05:33 UTC
BMDB IDBMDB0000832
Secondary Accession Numbers
  • BMDB00832
Metabolite Identification
Common NameCapryloylglycine
DescriptionCapryloylglycine, also known as N-octanoyl-glycine or 2-octanamidoacetate, belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Capryloylglycine, with regard to humans, has been linked to the inborn metabolic disorder medium chain acyl-coa dehydrogenase deficiency. Based on a literature review very few articles have been published on Capryloylglycine.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Octanamidoacetic acidChEBI
CaprylylglycineChEBI
N-(1-Oxooctyl)glycineChEBI
2-OctanamidoacetateGenerator
Capryloyl glycineHMDB
Lipacide C 8gHMDB
N-(1-Oxooctyl)-glycineHMDB
N-Octanoyl-glycineHMDB
N-OctanoylglycineHMDB
Chemical FormulaC10H19NO3
Average Molecular Weight201.2628
Monoisotopic Molecular Weight201.136493479
IUPAC Name2-octanamidoacetic acid
Traditional NameN-octanoylglycine
CAS Registry Number14246-53-8
SMILES
CCCCCCCC(=O)NCC(O)=O
InChI Identifier
InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)
InChI KeySAVLIIGUQOSOEP-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-acyl-alpha amino acids
Alternative Parents
Substituents
  • N-acyl-alpha-amino acid
  • Fatty amide
  • N-acyl-amine
  • Fatty acyl
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.07ALOGPS
logP1.59ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)4.05ChemAxon
pKa (Strongest Basic)-1.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.4 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity53.08 m³·mol⁻¹ChemAxon
Polarizability22.92 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0000832
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022273
KNApSAcK IDNot Available
Chemspider ID76040
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID5795
PubChem Compound84290
PDB IDNot Available
ChEBI ID74099
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available