Record Information
Version1.0
Creation date2010-04-08 22:04:37 UTC
Update date2019-11-26 02:54:59 UTC
Primary IDFDB000557
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(±)-Alanine
DescriptionDietary supplement, nutrient, sweetening flavour enhancer in pickling spice mixts. Alanine (abbreviated as Ala or A) is an alpha-amino acid with the chemical formula CH3CH(NH2)COOH. The L-isomer is one of the 22 proteinogenic amino acids, i.e., the building blocks of proteins. Its codons are GCU, GCC, GCA, and GCG. It is classified as a nonpolar amino acid. L-Alanine is second only to leucine in rate of occurrence, accounting for 7.8% of the primary structure in a sample of 1,150 proteins. D-Alanine occurs in bacterial cell walls and in some peptide antibiotics. (±)-Alanine is found in many foods, some of which are green bell pepper, red bell pepper, green zucchini, and italian sweet red pepper.
CAS Number302-72-7
Structure
Thumb
Synonyms
SynonymSource
2-Aminopropanoic acidChEBI
2-Aminopropionic acidChEBI
AChEBI
ALAChEBI
AlaninChEBI
AlaninaChEBI
2-AminopropanoateGenerator
2-AminopropionateGenerator
L-Isomer alanineMeSH
AlanineMeSH
AbufèneMeSH
L AlanineMeSH
Alanine, L isomerMeSH
Alanine, L-isomerMeSH
L-AlanineMeSH
Doms adrian brand OF alanineMeSH, HMDB
Doms-adrian brand OF alanineMeSH, HMDB
Alanine doms-adrian brandMeSH, HMDB
(a-D-Mannosyl)7-b-D-mannosyl-diacetylchitobiosyl-L-asparagine, isoform a (protein)Generator
(Α-D-mannosyl)7-β-D-mannosyl-diacetylchitobiosyl-L-asparagine, isoform a (protein)Generator
(+-)-2-Aminopropionic acidbiospider
(+-)-Alaninebiospider
(+/-)-2-Aminopropionic acidbiospider
(RS)-Alaninebiospider
DL-α-Alaninebiospider
DL-α-Aminopropionic acidbiospider
DL-2-Aminopropanoic acidbiospider
DL-2-Aminopropionic acidbiospider
DL-Alaninebiospider
DL-alpha-Alaninebiospider
DL-alpha-Aminopropionic acidbiospider
Predicted Properties
PropertyValueSource
Water Solubility447 g/LALOGPS
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 FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC3H7NO2
IUPAC name2-aminopropanoic acid
InChI IdentifierInChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)
InChI KeyQNAYBMKLOCPYGJ-UHFFFAOYSA-N
Isomeric SMILESCC(N)C(O)=O
Average Molecular Weight89.0932
Monoisotopic Molecular Weight89.047678473
Classification
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
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Hydrocarbon derivative
  • 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
Disposition

Biological location:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 40.44%; H 7.92%; N 15.72%; O 35.92%DFC
Melting PointMp 295° dec.DFC
Boiling PointNot Available
Experimental Water Solubility166 mg/mL at 25 oCYALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logP-2.96HANSCH,C ET AL. (1995)
Experimental pKa2.34
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-8ce8f25b3f9c1bb6f5c7Spectrum
GC-MS(±)-Alanine, 3 TMS, GC-MS Spectrumsplash10-0f79-0900000000-1161b12c2d2079920944Spectrum
GC-MS(±)-Alanine, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-a06c1fe0735b0a443464Spectrum
GC-MS(±)-Alanine, non-derivatized, GC-MS Spectrumsplash10-014i-0900000000-63edd42a0c86bc4e5b68Spectrum
GC-MS(±)-Alanine, non-derivatized, GC-MS Spectrumsplash10-0udr-0900000000-5be30d105b9f67619462Spectrum
Predicted GC-MS(±)-Alanine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9000000000-bda90c19fd0d70cb909bSpectrum
Predicted GC-MS(±)-Alanine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9100000000-ab365202f52df8e6d401Spectrum
Predicted GC-MS(±)-Alanine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0006-9000000000-7316581ed9372eeedde0Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-c18a8b558da6b8341f43Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-d9e5fd39327100a514dfSpectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-917b80499ef5a3bd8ddeSpectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-2a6f2826c5dbf7f37b31Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-13bf2f610fac8e1ee9b0Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-7316581ed9372eeedde0Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-ff75af1067bac0f8fb40Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-3f0b14b54607170a7d87Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-5e73e17e6118cc5372f6Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-dbf81af1c4a907a42133Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-9000000000-55601091307b482f222fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-866fee580fc1015f5431Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0079-9000000000-82e558471d30decbb97aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9000000000-f5bbd33cac826d5bfca5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-9cf36baccac69593c69fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-9cf36baccac69593c69fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-9cf36baccac69593c69fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-83875d710aab43e3f3f3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-984280c0c8441700b861Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-baf6359750efcd1e3cb7Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDC01401
Pubchem Compound ID602
Pubchem Substance IDNot Available
ChEBI ID16449
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDBDL65-D:BDL80-E
EAFUS ID70
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1043861
SuperScent IDNot Available
Wikipedia ID2-Aminopropanoic acid
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
odorless
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Saxholt, E., et al. 'Danish food composition databank, revision 7.' Department of Nutrition, National Food Institute, Technical University of Denmark (2008).