Showing metabocard for Histidinyl-Asparagine (BMDB0062238)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-07-17 17:21:48 UTC
Update Date2020-03-13 17:34:53 UTC
BMDB IDBMDB0062238
Secondary Accession Numbers
  • BMDB62238
Metabolite Identification
Common NameHistidinyl-Asparagine
DescriptionHistidinyl-asparagine, also known as H-N dipeptide or his-asn, 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. Histidinyl-asparagine is possibly soluble (in water) and a very strong basic compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
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
Chemical FormulaC10H15N5O4
Average Molecular Weight269.2572
Monoisotopic Molecular Weight269.112403993
IUPAC Name2-{[2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-3-(C-hydroxycarbonimidoyl)propanoic acid
Traditional Name2-{[2-amino-1-hydroxy-3-(3H-imidazol-4-yl)propylidene]amino}-3-(C-hydroxycarbonimidoyl)propanoic acid
CAS Registry NumberNot Available
SMILES
NC(CC1=CN=CN1)C(O)=NC(CC(O)=N)C(O)=O
InChI Identifier
InChI=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
Chemical Taxonomy
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
StatusDetected but not Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
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 FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01qc-9530000000-341541f6df616b54fd2bView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-000x-9752000000-3f543134f0956006372aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uki-0390000000-d538a577da167e287398View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03du-8950000000-853fddc994d73fb5fa07View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01qc-9200000000-1f7dfaac4787a0222fd1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0190000000-96110afa18130484c0f2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f6x-8980000000-862c77df4f065499c8e3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-f851b86d610b9748fdf9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0w90-0960000000-2e45d4827940971193f6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03gl-5900000000-142fcbe848a28af5fe64View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-98b1b02da1203661f81aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0290000000-87bb23be46b773fbf660View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-3920000000-190519fcab1f7e40cd01View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03e9-9500000000-4b6b62b7b21c57b3364aView in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Milk
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
MilkDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0304779
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098204
KNApSAcK IDNot Available
Chemspider ID8035892
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9860193
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Pan L, Yu J, Mi Z, Mo L, Jin H, Yao C, Ren D, Menghe B: A Metabolomics Approach Uncovers Differences between Traditional and Commercial Dairy Products in Buryatia (Russian Federation). Molecules. 2018 Mar 22;23(4). pii: molecules23040735. doi: 10.3390/molecules23040735. [PubMed:29565828 ]