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Showing Compound Histidinyl-Alanine (FDB098411)

Record Information
Version1.0
Creation date2020-04-03 17:09:45 UTC
Update date2025-11-19 03:08:24 UTC
Primary IDFDB098411
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameHistidinyl-Alanine
Description2-{[2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}propanoic acid 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. Based on a literature review very few articles have been published on 2-{[2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}propanoic acid.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2-{[2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}propanoateGenerator
H-a DipeptideHMDB
HA dipeptideHMDB
His-alaHMDB
Histidine alanine dipeptideHMDB
Histidine-alanine dipeptideHMDB
HistidinylalanineHMDB
L-Histidinyl-L-alanineHMDB
HistidinoalanineMeSH, HMDB
HistidylalanineMeSH, HMDB
Histidinoalanine, (beta)-isomerMeSH, HMDB
N-(2-amino-2-Carboxyethyl)histidineMeSH, HMDB
Predicted Properties
PropertyValueSource
Water Solubility2.89 g/LALOGPS
logP-2.8ALOGPS
logP-4.9ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)3.07ChemAxon
pKa (Strongest Basic)9.53ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area124.59 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity55.88 m³·mol⁻¹ChemAxon
Polarizability22.37 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H14N4O3
IUPAC name2-{[2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}propanoic acid
InChI IdentifierInChI=1S/C9H14N4O3/c1-5(9(15)16)13-8(14)7(10)2-6-3-11-4-12-6/h3-5,7H,2,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)
InChI KeyFRJIAZKQGSCKPQ-UHFFFAOYSA-N
Isomeric SMILESCC(N=C(O)C(N)CC1=CN=CN1)C(O)=O
Average Molecular Weight226.2325
Monoisotopic Molecular Weight226.106590334
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
  • Histidine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Alanine or derivatives
  • Alpha-amino acid or derivatives
  • Imidazolyl carboxylic acid derivative
  • Aralkylamine
  • Fatty amide
  • Fatty acyl
  • Imidazole
  • Azole
  • Heteroaromatic compound
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Amino acid
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Carboxylic acid
  • Azacycle
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
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
Predicted GC-MSHistidinyl-Alanine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03di-5900000000-7677422f8bfb4f1e3839Spectrum
Predicted GC-MSHistidinyl-Alanine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-5920000000-787a2beffc27004e3a74Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03gi-2890000000-4ffd92b5faee5a76367b2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ox-9600000000-15481a53213c108d9a132017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01po-9100000000-376bafe81e268225fe5f2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0190000000-f49caf60d8f1b813543a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002r-8950000000-5b307bbff47673a8c8b72017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-007c-9200000000-b4c9d807011f96b3a82c2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0910000000-f8010969c016609f2cd72021-10-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9800000000-2a09339e44b1cc5a89732021-10-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03ec-9400000000-536310c0a65d0631a7aa2021-10-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-056r-2290000000-0ac76adc696f642d318b2021-10-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001c-9600000000-a0db1da7ca4cbf390d472021-10-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-c1aece0c795ef7be90ac2021-10-22View Spectrum
NMRNot Available
ChemSpider ID312232
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID351667
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB0028878
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