Back to Compounds

Showing Compound Histidinyl-Asparagine (FDB098204)

Record Information
Version1.0
Creation date2020-04-03 16:44:51 UTC
Update date2025-11-19 03:08:15 UTC
Primary IDFDB098204
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameHistidinyl-Asparagine
Description2-{[2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-3-(C-hydroxycarbonimidoyl)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}-3-(C-hydroxycarbonimidoyl)propanoic acid.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2-{[2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-3-(C-hydroxycarbonimidoyl)propanoateGenerator
H-N DipeptideHMDB
His-asnHMDB
Histidine asparagine dipeptideHMDB
Histidine-asparagine dipeptideHMDB
HistidinylasparagineHMDB
HN DipeptideHMDB
L-Histidinyl-L-asparagineHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.32 g/LALOGPS
logP-3ALOGPS
logP-8.2ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)-1.2ChemAxon
pKa (Strongest Basic)12.43ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area168.67 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity74.67 m³·mol⁻¹ChemAxon
Polarizability25.61 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H15N5O4
IUPAC name2-{[2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-3-(C-hydroxycarbonimidoyl)propanoic acid
InChI IdentifierInChI=1S/C10H15N5O4/c11-6(1-5-3-13-4-14-5)9(17)15-7(10(18)19)2-8(12)16/h3-4,6-7H,1-2,11H2,(H2,12,16)(H,13,14)(H,15,17)(H,18,19)
InChI KeyWSDOHRLQDGAOGU-UHFFFAOYSA-N
Isomeric SMILESNC(CC1=CN=CN1)C(O)=NC(CC(O)=N)C(O)=O
Average Molecular Weight269.2572
Monoisotopic Molecular Weight269.112403993
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
  • Asparagine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • Imidazolyl carboxylic acid derivative
  • Aralkylamine
  • Fatty acyl
  • Fatty amide
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Secondary carboxylic acid amide
  • Primary carboxylic acid amide
  • Amino acid or derivatives
  • Carboxamide group
  • Amino acid
  • Carboxylic acid
  • Azacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Primary amine
  • Amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Primary aliphatic amine
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen 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-Asparagine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01qc-9530000000-341541f6df616b54fd2bSpectrum
Predicted GC-MSHistidinyl-Asparagine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000x-9752000000-3f543134f0956006372aSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uki-0390000000-d538a577da167e2873982017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03du-8950000000-853fddc994d73fb5fa072017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01qc-9200000000-1f7dfaac4787a0222fd12017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0190000000-96110afa18130484c0f22017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f6x-8980000000-862c77df4f065499c8e32017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-f851b86d610b9748fdf92017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0w90-0960000000-2e45d4827940971193f62021-10-11View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03gl-5900000000-142fcbe848a28af5fe642021-10-11View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-98b1b02da1203661f81a2021-10-11View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0290000000-87bb23be46b773fbf6602021-10-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-3920000000-190519fcab1f7e40cd012021-10-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03e9-9500000000-4b6b62b7b21c57b3364a2021-10-22View Spectrum
NMRNot Available
ChemSpider ID8035892
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID9860193
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB0028880
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