Record Information
Version1.0
Creation Date2020-03-10 17:00:31 UTC
Update Date2020-04-22 18:55:47 UTC
BMDB IDBMDB0096058
Secondary Accession Numbers
  • BMDB96058
Metabolite Identification
Common NameN-Lauroylglycine
DescriptionN-Lauroylglycine, also known as acylglycine c:12 or dodecanamidoacetate, 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. Thus, N-lauroylglycine is considered to be a fatty amide. Based on a literature review a small amount of articles have been published on N-Lauroylglycine.
Structure
Thumb
Synonyms
ValueSource
2-Dodecanamidoacetic acidChEBI
Acylglycine c:12ChEBI
Dodecanamidoacetic acidChEBI
2-DodecanamidoacetateGenerator
DodecanamidoacetateGenerator
LauroylglycineHMDB
Chemical FormulaC14H27NO3
Average Molecular Weight257.3691
Monoisotopic Molecular Weight257.199093735
IUPAC Name2-dodecanamidoacetic acid
Traditional Namedodecanamidoacetic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCC(=O)NCC(O)=O
InChI Identifier
InChI=1S/C14H27NO3/c1-2-3-4-5-6-7-8-9-10-11-13(16)15-12-14(17)18/h2-12H2,1H3,(H,15,16)(H,17,18)
InChI KeyJWGGSJFIGIGFSQ-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
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4ALOGPS
logP3.37ChemAxon
logS-4.1ALOGPS
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 Count12ChemAxon
Refractivity71.48 m³·mol⁻¹ChemAxon
Polarizability31.3 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9420000000-38d3cf4fa8dcccf4f8fdView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9310000000-3a01a636e9f291641de7View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-4390000000-4f50c01e5b8e0b6e763cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-9320000000-f84cbda4c000ee93d3aeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6u-9300000000-c8216238dc950aa4b8a8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-b1bf4bef22b353486a53View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ab9-4390000000-602c5bf2f0f7cadf755bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fu-9200000000-ab19474703117860742fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-1090000000-dd947296ec1d9862a0b8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9020000000-d910ea4d3a4586f9f272View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9000000000-6f95d67510ed2eeb238aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a6r-6090000000-51b5b0f003b48f3cd483View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056r-9200000000-dae86c0a23c05e895f31View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a5a-9000000000-f2b1dd3684a61451edcbView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0013272
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029361
KNApSAcK IDNot Available
Chemspider ID307040
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound346152
PDB IDNot Available
ChEBI ID74441
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available