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Showing Compound Glutamylhistidine (FDB111865)

Record Information
Version1.0
Creation date2020-04-06 11:39:42 UTC
Update date2020-04-06 23:43:21 UTC
Primary IDFDB111865
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameGlutamylhistidine
DescriptionGlutamylhistidine, also known as glu-his or e-H dipeptide, 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. Glutamylhistidine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make glutamylhistidine a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Glutamylhistidine.
CAS NumberNot Available
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
e-H DipeptideHMDB
EH dipeptideHMDB
Glu-hisHMDB
Glutamate histidine dipeptideHMDB
Glutamate-histidine dipeptideHMDB
L-Glutamyl-L-histidineHMDB
Α-glu-hisHMDB
Α-L-glu-L-hisHMDB
Α-glutamylhistidineHMDB
Α-L-glutamyl-L-histidineHMDB
L-Α-glutamyl-L-histidineHMDB
N-Α-glutamylhistidineHMDB
N-Α-L-glutamyl-L-histidineHMDB
N-L-Α-glutamylhistidineHMDB
N-L-Α-glutamyl-L-histidineHMDB
alpha-Glu-hisHMDB
alpha-L-Glu-L-hisHMDB
alpha-GlutamylhistidineHMDB
alpha-L-Glutamyl-L-histidineHMDB
L-alpha-Glutamyl-L-histidineHMDB
N-alpha-GlutamylhistidineHMDB
N-alpha-L-Glutamyl-L-histidineHMDB
N-L-alpha-GlutamylhistidineHMDB
N-L-alpha-Glutamyl-L-histidineHMDB
L-Glu-L-hisHMDB
N-GlutamylhistidineHMDB
N-L-Glutamyl-L-histidineHMDB
Glutamyl-histidineHMDB
Glutamic acid histidine dipeptideHMDB
Glutamic acid-histidine dipeptideHMDB
(4S)-4-Amino-4-{[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]-C-hydroxycarbonimidoyl}butanoateHMDB
GlutamylhistidineHMDB
Predicted Properties
PropertyValueSource
Water Solubility5.12 g/LALOGPS
logP-3ALOGPS
logP-6.3ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)3.05ChemAxon
pKa (Strongest Basic)8.46ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area158.4 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity65.58 m³·mol⁻¹ChemAxon
Polarizability27.26 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H16N4O5
IUPAC name(4S)-4-amino-4-{[(1S)-1-carboxy-2-(1H-imidazol-4-yl)ethyl]carbamoyl}butanoic acid
InChI IdentifierInChI=1S/C11H16N4O5/c12-7(1-2-9(16)17)10(18)15-8(11(19)20)3-6-4-13-5-14-6/h4-5,7-8H,1-3,12H2,(H,13,14)(H,15,18)(H,16,17)(H,19,20)/t7-,8-/m0/s1
InChI KeyHKTRDWYCAUTRRL-YUMQZZPRSA-N
Isomeric SMILESN[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CNC=N1)C(O)=O
Average Molecular Weight284.272
Monoisotopic Molecular Weight284.112069631
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
  • Glutamic acid or derivatives
  • N-acyl-l-alpha-amino acid
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • Imidazolyl carboxylic acid derivative
  • Amino fatty acid
  • Dicarboxylic acid or derivatives
  • Fatty amide
  • N-acyl-amine
  • Fatty acyl
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Carboxamide group
  • Amino acid
  • Organoheterocyclic compound
  • Azacycle
  • Carboxylic acid
  • Primary amine
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Amine
  • Carbonyl group
  • Organic nitrogen compound
  • Organic oxide
  • Primary aliphatic amine
  • Organonitrogen compound
  • Organooxygen 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-MSGlutamylhistidine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSGlutamylhistidine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014r-1290000000-d2ad2d572c51e3b304ed2019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0k9i-6950000000-072c533bee41e3f728522019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9200000000-7c9a30851dab5f760bf52019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0190000000-6779e093e2a5a4da972b2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fs9-2790000000-21e3d5a488358336daa92019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ke9-8900000000-7c09566c11ab8345931a2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0490000000-be825cee53cc73894c182021-10-11View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06s9-9710000000-0aa1e309c2df21b7677f2021-10-11View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9100000000-015d242ff33d7fc35e932021-10-11View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0390000000-97d769ed613d6bbed4ac2021-10-11View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zi0-3920000000-e6598324857c3f25245d2021-10-11View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-07vi-9700000000-42817db629c92ca3bf0d2021-10-11View 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