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
Description(alpha-D-mannosyl)7-beta-D-mannosyl-diacetylchitobiosyl-L-asparagine, isoform A (protein), also known as ALA or 2-aminopropanoic acid, 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 (alpha-D-mannosyl)7-beta-D-mannosyl-diacetylchitobiosyl-L-asparagine, isoform A (protein) is a very strong basic compound (based on its pKa) (alpha-D-mannosyl)7-beta-D-mannosyl-diacetylchitobiosyl-L-asparagine, isoform A (protein) exists in all living organisms, ranging from bacteria to humans (alpha-D-mannosyl)7-beta-D-mannosyl-diacetylchitobiosyl-L-asparagine, isoform A (protein) is an odorless tasting compound (alpha-D-mannosyl)7-beta-D-mannosyl-diacetylchitobiosyl-L-asparagine, isoform A (protein) is found, on average, in the highest concentration in a few different foods, such as red bell peppers, green zucchinis, and green bell peppers and in a lower concentration in italian sweet red peppers (alpha-D-mannosyl)7-beta-D-mannosyl-diacetylchitobiosyl-L-asparagine, isoform A (protein) has also been detected, but not quantified in, . This could make (alpha-D-mannosyl)7-beta-D-mannosyl-diacetylchitobiosyl-L-asparagine, isoform a (protein) a potential biomarker for the consumption of these foods.
CAS Number302-72-7
Structure
Thumb
Synonyms
SynonymSource
2-Aminopropanoic acidChEBI
2-Aminopropionic acidChEBI
AChEBI
ALAChEBI
AlaninChEBI
AlaninaChEBI
2-AminopropanoateGenerator
2-AminopropionateGenerator
(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
L AlanineHMDB
AlanineHMDB
Doms adrian brand OF alanineHMDB
Doms-adrian brand OF alanineHMDB
L-AlanineHMDB
AbufèneHMDB
Alanine doms-adrian brandHMDB
Alanine, L isomerHMDB
Alanine, L-isomerHMDB
L-Isomer alanineHMDB
(+-)-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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-MS (3 TMS)splash10-0f79-0900000000-1161b12c2d2079920944JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-a06c1fe0735b0a443464JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-014i-0900000000-63edd42a0c86bc4e5b68JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0udr-0900000000-5be30d105b9f67619462JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-bda90c19fd0d70cb909bJSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0006-9100000000-ab365202f52df8e6d401JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0006-9000000000-7316581ed9372eeedde0JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-5e73e17e6118cc5372f6JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-dbf81af1c4a907a42133JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-9000000000-55601091307b482f222fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-866fee580fc1015f5431JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0079-9000000000-82e558471d30decbb97aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9000000000-f5bbd33cac826d5bfca5JSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-8ce8f25b3f9c1bb6f5c7JSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
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).