ChemFOnt: Showing chemical card for beta-Alanyl-L-histidine (CFc000235642)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:07:30 UTC

Chemfont ID

CFc000235642

Molecule Identification

Common Name

beta-Alanyl-L-histidine

Definition

Phosphoglucomutase belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. In humans, phosphoglucomutase is involved in the metabolic disorder called the sucrase-isomaltase deficiency pathway. Phosphoglucomutase has been detected, but not quantified in, soy beans (Glycine max). This could make phosphoglucomutase a potential biomarker for the consumption of these foods. Phosphoglucomutase is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Phosphoglucomutase.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ribonuclease, pancreatic	MeSH
RNase a	MeSH
Ribonuclease I	MeSH
Ribonuclease a	MeSH
Ribonuclease (pancreatic)	MeSH
RNase I	MeSH
Pancreatic rnase	MeSH
Pancreatic ribonuclease	MeSH
RNase, pancreatic	MeSH

Chemical Formula

C₉H₁₄N₄O₃

Average Molecular Weight

226.2325

Monoisotopic Molecular Weight

226.106590334

IUPAC Name

2-[(3-amino-1-hydroxypropylidene)amino]-3-(1H-imidazol-5-yl)propanoic acid

Traditional Name

2-[(3-amino-1-hydroxypropylidene)amino]-3-(3H-imidazol-4-yl)propanoic acid

CAS Registry Number

Not Available

SMILES

NCCC(O)=NC(CC1=CN=CN1)C(O)=O

InChI Identifier

InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)

InChI Key

CQOVPNPJLQNMDC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Histidine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Beta amino acid or derivatives
Alpha-amino acid or derivatives
Imidazolyl carboxylic acid derivative
Azole
Imidazole
Heteroaromatic compound
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Organoheterocyclic compound
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Primary amine
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Primary aliphatic amine
Amine
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
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	2.44 g/L	ALOGPS
logP	-3	ALOGPS
logP	-4.9	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3.42	ChemAxon
pKa (Strongest Basic)	10.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.59 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	56.08 m³·mol⁻¹	ChemAxon
Polarizability	22.25 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

HMDB0259615

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB005612

KNApSAcK ID

Not Available

Chemspider ID

9001

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Phosphoglucomutase

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 beta-Alanyl-L-histidine (CFc000235642)

MOL for CFc000235642 (beta-Alanyl-L-histidine)

3D MOL for CFc000235642 (beta-Alanyl-L-histidine)

3D SDF for CFc000235642 (beta-Alanyl-L-histidine)

3D-SDF for CFc000235642 (beta-Alanyl-L-histidine)

PDB for CFc000235642 (beta-Alanyl-L-histidine)

3D PDB for CFc000235642 (beta-Alanyl-L-histidine)

SMILES for CFc000235642 (beta-Alanyl-L-histidine)

INCHI for CFc000235642 (beta-Alanyl-L-histidine)

Structure for CFc000235642 (beta-Alanyl-L-histidine)

3D Structure for CFc000235642 (beta-Alanyl-L-histidine)