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Showing Compound N-Carboxyethyl-gamma-aminobutyric acid (FDB022902)

Record Information
Version1.0
Creation date2011-09-21 00:21:27 UTC
Update date2015-07-21 06:57:25 UTC
Primary IDFDB022902
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameN-Carboxyethyl-gamma-aminobutyric acid
DescriptionN-Carboxyethyl-g-aminobutyric acid belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom. N-Carboxyethyl-g-aminobutyric acid has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make N-carboxyethyl-g-aminobutyric acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on N-Carboxyethyl-g-aminobutyric acid.
CAS Number4386-03-2
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility11.9 g/LALOGPS
logP-2.5ALOGPS
logP-3.2ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)3.36ChemAxon
pKa (Strongest Basic)10.57ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.63 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity41.02 m³·mol⁻¹ChemAxon
Polarizability17.84 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H13NO4
IUPAC name4-[(2-carboxyethyl)amino]butanoic acid
InChI IdentifierInChI=1S/C7H13NO4/c9-6(10)2-1-4-8-5-3-7(11)12/h8H,1-5H2,(H,9,10)(H,11,12)
InChI KeySRGQUICKDUQCKO-UHFFFAOYSA-N
Isomeric SMILESOC(=O)CCCNCCC(O)=O
Average Molecular Weight175.1824
Monoisotopic Molecular Weight175.084457909
Classification
Description Belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentGamma amino acids and derivatives
Alternative Parents
Substituents
  • Gamma amino acid or derivatives
  • Beta amino acid or derivatives
  • Amino fatty acid
  • Dicarboxylic acid or derivatives
  • Fatty acid
  • Fatty acyl
  • Amino acid
  • Carboxylic acid
  • Secondary aliphatic amine
  • Secondary amine
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Amine
  • Carbonyl group
  • Organic oxygen compound
  • Organooxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSN-Carboxyethyl-gamma-aminobutyric acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0udi-6900000000-8b5bb7dcd75107d95a77Spectrum
Predicted GC-MSN-Carboxyethyl-gamma-aminobutyric acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fk9-8791000000-e98d70b42ac67e5584caSpectrum
Predicted GC-MSN-Carboxyethyl-gamma-aminobutyric acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-e8548680b36a7f78b8e02017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0apu-7900000000-3d509e5aa9d8b47d43ee2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fu-9000000000-38e35e7f83d3c85d4b092017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-ce6c6e4a51f5398ce45f2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ac0-1900000000-ab5890dfdc7f60ca85562017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-9200000000-6de114bed5e181608a922017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0aos-4900000000-3a9212d2d55d0c0b00172021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00yj-9300000000-2e67b15655ce492db5342021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-4ed0b8d0bb9739510c0f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f89-6900000000-e68661dcc526a33e30fd2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f89-8900000000-4301a8a305c1ddc399b52021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001l-9000000000-e75cd47eae3c901fbbc82021-09-22View Spectrum
NMRNot Available
ChemSpider ID2474
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID2572
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB02201
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference