Record Information
Version1.0
Creation date2010-04-08 22:04:35 UTC
Update date2019-11-26 02:54:54 UTC
Primary IDFDB000504
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameL-2-Amino-4-(aminooxy)butanoic acid
DescriptionL-2-Amino-4-(aminooxy)butanoic acid belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). L-2-Amino-4-(aminooxy)butanoic acid is a very strong basic compound (based on its pKa). L-2-Amino-4-(aminooxy)butanoic acid has been detected, but not quantified in, pulses. This could make L-2-amino-4-(aminooxy)butanoic acid a potential biomarker for the consumption of these foods.
CAS Number496-93-5
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility308 g/LALOGPS
logP-3.2ALOGPS
logP-3.7ChemAxon
logS0.36ALOGPS
pKa (Strongest Acidic)2.24ChemAxon
pKa (Strongest Basic)9.46ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area98.57 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity30.98 m³·mol⁻¹ChemAxon
Polarizability12.9 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC4H10N2O3
IUPAC name2-amino-4-(aminooxy)butanoic acid
InChI IdentifierInChI=1S/C4H10N2O3/c5-3(4(7)8)1-2-9-6/h3H,1-2,5-6H2,(H,7,8)
InChI KeyFQPGMQABJNQLLF-UHFFFAOYSA-N
Isomeric SMILESNOCCC(N)C(O)=O
Average Molecular Weight134.1338
Monoisotopic Molecular Weight134.069142196
Classification
Description Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Fatty acid
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Organopnictogen compound
  • Organic oxide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0zg0-9800000000-388d64c363f9abffa49c2015-05-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9100000000-b916b7dbb606fb5ec54d2015-05-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-a1f83fcd59cf609db6332015-05-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-3900000000-436cb97ab057b8f9f6972015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9800000000-d939da074fdd311c5b8c2015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ab9-9000000000-cbcc1ee8ccd2e50f289e2015-05-27View Spectrum
NMRNot Available
ChemSpider ID390176
ChEMBL IDCHEMBL1231652
KEGG Compound IDC08270
Pubchem Compound ID441443
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDDB02821
HMDB IDHMDB12251
CRC / DFC (Dictionary of Food Compounds) IDBCZ23-A:BCZ24-B
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00001346
HET IDCAN
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
No data available in table
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Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference