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Showing Compound Alanylalanine (FDB111740)

Record Information
Version1.0
Creation date2020-04-06 11:18:08 UTC
Update date2020-04-06 23:43:21 UTC
Primary IDFDB111740
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAlanylalanine
DescriptionAlanylalanine, also known as AA or ala-ala, belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Alanylalanine has been detected, but not quantified in, chives (Allium schoenoprasum). This could make alanylalanine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Alanylalanine.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
AAChEBI
Ala-alaChEBI
L-Ala-L-alaChEBI
N-L-Alanyl-L-alanineChEBI
Alanylalanine, (D-ala)-(L-ala)-isomerMeSH, HMDB
Alanylalanine, (L-ala)-(D-ala)-isomerMeSH, HMDB
DialanineMeSH, HMDB
D-Ala-D-alaMeSH, HMDB
H-Ala-ala-OHMeSH, HMDB
Alanylalanine, (D)-isomerMeSH, HMDB
Alanylalanine, (L)-isomerMeSH, HMDB
Alanylalanine, (L-ala)-(DL-ala)-isomerMeSH, HMDB
AlanylalanineMeSH
N-D-Alanyl-L-alanineMeSH, HMDB
N-L-Alanyl-D-alanineMeSH, HMDB
H-D-Ala-D-ala-OHMeSH, HMDB
Alanyl-D-alanineMeSH, HMDB
Di-L-alanineMeSH, HMDB
D-Alanyl-D-alanineMeSH, HMDB
D-AlanylalanineMeSH, HMDB
D-Alanyl-L-alanineMeSH, HMDB
L-Alanyl-D-alanineMeSH, HMDB
A-A dipeptideHMDB
AA dipeptideHMDB
Alanine alanine dipeptideHMDB
Alanine-alanine dipeptideHMDB
Alanyl-alanineHMDB
L-Alanyl-L-alanineHMDB
N-AlanylalanineHMDB
NSC 89598HMDB
alpha-AlanylalanineHMDB
α-AlanylalanineHMDB
Predicted Properties
PropertyValueSource
Water Solubility70.7 g/LALOGPS
logP-2.6ALOGPS
logP-3.4ChemAxon
logS-0.36ALOGPS
pKa (Strongest Acidic)3.73ChemAxon
pKa (Strongest Basic)8.39ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area92.42 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity37.79 m³·mol⁻¹ChemAxon
Polarizability15.52 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H12N2O3
IUPAC name(2S)-2-[(2S)-2-aminopropanamido]propanoic acid
InChI IdentifierInChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1
InChI KeyDEFJQIDDEAULHB-IMJSIDKUSA-N
Isomeric SMILESC[C@H](N)C(=O)N[C@@H](C)C(O)=O
Average Molecular Weight160.1711
Monoisotopic Molecular Weight160.08479226
Classification
Description Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentDipeptides
Alternative Parents
Substituents
  • Alpha-dipeptide
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-l-alpha-amino acid
  • Alpha-amino acid amide
  • Alanine or derivatives
  • Alpha-amino acid or derivatives
  • Amino acid or derivatives
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Amino acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Carbonyl group
  • Primary amine
  • Organic oxygen compound
  • Amine
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
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
GC-MSAlanylalanine, 1 TMS, GC-MS Spectrumsplash10-0fga-9800000000-0bf53db242afda4f5358Spectrum
GC-MSAlanylalanine, 2 TMS, GC-MS Spectrumsplash10-014i-0900000000-b900eb23a067d3da2dabSpectrum
Predicted GC-MSAlanylalanine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - 50V, Negativesplash10-0a4i-1900000000-98d9275f2b3eea103b4a2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-0006-9100000000-e7365ff586d713020d662021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0296-4900000000-20846dc82978c9ddade42019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9100000000-1271c8457df1a569480e2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006x-9000000000-f584320f1e3633c2e8082019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-1900000000-8ed3744b20a8eefee5b62019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-059i-9600000000-b064bf4d540d9047af3a2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00du-9000000000-ea85ea32680736b180922019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9100000000-a9556cdd03ea097d92132021-10-11View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-2cbbf675159b82ddf5e82021-10-11View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-ac3751498e9cf095d11f2021-10-11View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052o-4900000000-aae09911d82d8cfafc1f2021-10-11View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9100000000-fcc1d4e4f5652338825f2021-10-11View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-f5f0d3e84942d47714c62021-10-11View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
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
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference