Showing metabocard for D-Alanine (BMDB0001310)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:43:56 UTC
Update Date2020-04-22 15:07:34 UTC
BMDB IDBMDB0001310
Secondary Accession Numbers
  • BMDB01310
Metabolite Identification
Common NameD-Alanine
DescriptionD-Alanine, also known as D-ala or (R)-alanine, belongs to the class of organic compounds known as alanine and derivatives. Alanine and derivatives are compounds containing alanine or a derivative thereof resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. D-Alanine is a very strong basic compound (based on its pKa). D-Alanine exists in all living species, ranging from bacteria to humans. D-Alanine, with regard to humans, has been found to be associated with several diseases such as late-onset preeclampsia and early preeclampsia; D-alanine has also been linked to the inborn metabolic disorder propionic acidemia.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2R)-2-Aminopropanoic acidChEBI
(R)-2-Aminopropanoic acidChEBI
(R)-AlanineChEBI
D-2-Aminopropionic acidChEBI
D-AlaChEBI
D-AlaninChEBI
D-alpha-AlanineChEBI
D-alpha-Aminopropionic acidChEBI
DALChEBI
(2R)-2-AminopropanoateGenerator
(R)-2-AminopropanoateGenerator
D-2-AminopropionateGenerator
D-a-AlanineGenerator
D-Α-alanineGenerator
D-a-AminopropionateGenerator
D-a-Aminopropionic acidGenerator
D-alpha-AminopropionateGenerator
D-Α-aminopropionateGenerator
D-Α-aminopropionic acidGenerator
AlanineHMDB
D(-)-a -AlanineHMDB
D(-)-alpha-AlanineHMDB
D-(-)-AlanineHMDB
(2R)-2-Aminopropionic acidHMDB
(R)-2-Aminopropionic acidHMDB
D(-)-Α-alanineHMDB
Chemical FormulaC3H7NO2
Average Molecular Weight89.0932
Monoisotopic Molecular Weight89.047678473
IUPAC Name(2R)-2-aminopropanoic acid
Traditional NameD-alanine
CAS Registry Number338-69-2
SMILES
C[C@@H](N)C(O)=O
InChI Identifier
InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1
InChI KeyQNAYBMKLOCPYGJ-UWTATZPHSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alanine and derivatives. Alanine and derivatives are compounds containing alanine or a derivative thereof resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlanine and derivatives
Alternative Parents
Substituents
  • Alanine or derivatives
  • Alpha-amino acid
  • D-alpha-amino 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 Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point292 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility165.0 mg/mLNot Available
LogP-2.912Not Available
Predicted Properties
PropertyValueSource
logP-3ALOGPS
logP-2.8ChemAxon
logS0.7ALOGPS
pKa (Strongest Acidic)2.47ChemAxon
pKa (Strongest Basic)9.48ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity20.5 m³·mol⁻¹ChemAxon
Polarizability8.54 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 IDHMDB0001310
DrugBank IDDB01786
Phenol Explorer Compound IDNot Available
FooDB IDFDB022546
KNApSAcK IDC00019654
Chemspider ID64234
KEGG Compound IDC00133
BioCyc IDD-ALANINE
BiGG ID33977
Wikipedia LinkAlanine
METLIN IDNot Available
PubChem Compound71080
PDB IDNot Available
ChEBI ID15570
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available