ChemFOnt: Showing chemical card for Histidine glutamate (CFc000232711)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:02:07 UTC

Chemfont ID

CFc000232711

Molecule Identification

Common Name

Histidine glutamate

Definition

Histidine glutamate belongs to the class of organic compounds known as histidine and derivatives. Histidine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on Histidine glutamate.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Histidine glutamic acid	Generator

Chemical Formula

C₁₁H₁₆N₄O₆

Average Molecular Weight

300.271

Monoisotopic Molecular Weight

300.106984251

IUPAC Name

4-amino-5-{[2-amino-3-(1H-imidazol-5-yl)propanoyl]peroxy}-5-oxopentanoic acid

Traditional Name

4-amino-5-{[2-amino-3-(3H-imidazol-4-yl)propanoyl]peroxy}-5-oxopentanoic acid

CAS Registry Number

Not Available

SMILES

NC(CCC(O)=O)C(=O)OOC(=O)C(N)CC1=CN=CN1

InChI Identifier

InChI=1S/C11H16N4O6/c12-7(1-2-9(16)17)10(18)20-21-11(19)8(13)3-6-4-14-5-15-6/h4-5,7-8H,1-3,12-13H2,(H,14,15)(H,16,17)

InChI Key

ZLVGZHNHLKDPNE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as histidine and derivatives. Histidine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Histidine and derivatives

Alternative Parents

Substituents

Histidine or derivatives
Glutamic acid or derivatives
Tricarboxylic acid or derivatives
Imidazolyl carboxylic acid derivative
Aralkylamine
Amino fatty acid
Diacyl peroxide
Fatty acyl
Heteroaromatic compound
Peroxycarboxylic acid or derivatives
Imidazole
Azole
Amino acid
Carboxylic acid salt
Azacycle
Organoheterocyclic compound
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	6.94 g/L	ALOGPS
logP	-2.7	ALOGPS
logP	-3.9	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	3.27	ChemAxon
pKa (Strongest Basic)	7.53	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	170.62 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	67.49 m³·mol⁻¹	ChemAxon
Polarizability	27.68 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0253183

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Histidine glutamate (CFc000232711)

MOL for CFc000232711 (Histidine glutamate)

3D MOL for CFc000232711 (Histidine glutamate)

3D SDF for CFc000232711 (Histidine glutamate)

3D-SDF for CFc000232711 (Histidine glutamate)

PDB for CFc000232711 (Histidine glutamate)

3D PDB for CFc000232711 (Histidine glutamate)

SMILES for CFc000232711 (Histidine glutamate)

INCHI for CFc000232711 (Histidine glutamate)

Structure for CFc000232711 (Histidine glutamate)

3D Structure for CFc000232711 (Histidine glutamate)