Showing metabocard for L-Canaline (BMDB0012251)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:34:59 UTC
Update Date2020-04-22 15:49:18 UTC
BMDB IDBMDB0012251
Secondary Accession Numbers
  • BMDB12251
Metabolite Identification
Common NameL-Canaline
DescriptionL-Canaline belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. Based on a literature review a significant number of articles have been published on L-Canaline.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(2S)-2-Amino-4-(aminooxy)butanoic acidChEBI
(2S)-2-Amino-4-(aminooxy)butyric acidChEBI
CanalineChEBI
L-2-Amino-4-(aminooxy)butyric acidChEBI
(2S)-2-Amino-4-(aminooxy)butanoateGenerator
(2S)-2-Amino-4-(aminooxy)butyrateGenerator
L-2-Amino-4-(aminooxy)butyrateGenerator
L-a-Amino-g-(aminooxy)-N-butyric acidHMDB
L-alpha-Amino-gamma-(aminooxy)-N-butyric acidHMDB
1-Amino-3-amino-oxybutyric acidHMDB
L-CanalineMeSH
Chemical FormulaC4H10N2O3
Average Molecular Weight134.1338
Monoisotopic Molecular Weight134.069142196
IUPAC Name(2S)-2-amino-4-(aminooxy)butanoic acid
Traditional Namecanaline
CAS Registry Number496-93-5
SMILES
NOCC[C@H](N)C(O)=O
InChI Identifier
InChI=1S/C4H10N2O3/c5-3(4(7)8)1-2-9-6/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1
InChI KeyFQPGMQABJNQLLF-VKHMYHEASA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentL-alpha-amino acids
Alternative Parents
Substituents
  • L-alpha-amino acid
  • Fatty acid
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
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
Polarizability12.91 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0012251
DrugBank IDDB02821
Phenol Explorer Compound IDNot Available
FooDB IDFDB030959
KNApSAcK IDC00001346
Chemspider ID390176
KEGG Compound IDC08270
BioCyc IDL-CANALINE
BiGG IDNot Available
Wikipedia LinkCanaline
METLIN IDNot Available
PubChem Compound441443
PDB IDNot Available
ChEBI ID41401
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available