ChemFOnt: Showing chemical card for 3-(2-Hydroxyethyl)histidine (CFc000225309)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:48:34 UTC

Chemfont ID

CFc000225309

Molecule Identification

Common Name

3-(2-Hydroxyethyl)histidine

Definition

3-(2-Hydroxyethyl)histidine 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 3-(2-Hydroxyethyl)histidine.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₈H₁₃N₃O₃

Average Molecular Weight

199.21

Monoisotopic Molecular Weight

199.095691291

IUPAC Name

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

Traditional Name

2-amino-3-[3-(2-hydroxyethyl)imidazol-4-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

NC(CC1=CN=CN1CCO)C(O)=O

InChI Identifier

InChI=1S/C8H13N3O3/c9-7(8(13)14)3-6-4-10-5-11(6)1-2-12/h4-5,7,12H,1-3,9H2,(H,13,14)

InChI Key

GTRAYRSSCLGTSF-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
Alpha-amino acid
Imidazolyl carboxylic acid derivative
Aralkylamine
N-substituted imidazole
Azole
Heteroaromatic compound
Imidazole
Amino acid
Alkanolamine
Carboxylic acid
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Alcohol
Organonitrogen compound
Organooxygen compound
Primary aliphatic amine
Primary alcohol
Primary amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Amine
Organic oxygen compound
Organic nitrogen 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	10.3 g/L	ALOGPS
logP	-3.1	ALOGPS
logP	-4.1	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	1.9	ChemAxon
pKa (Strongest Basic)	9.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	101.37 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	49.25 m³·mol⁻¹	ChemAxon
Polarizability	19.59 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

HMDB0245773

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

19981111

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21120587

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-(2-Hydroxyethyl)histidine (CFc000225309)

MOL for CFc000225309 (3-(2-Hydroxyethyl)histidine)

3D MOL for CFc000225309 (3-(2-Hydroxyethyl)histidine)

3D SDF for CFc000225309 (3-(2-Hydroxyethyl)histidine)

3D-SDF for CFc000225309 (3-(2-Hydroxyethyl)histidine)

PDB for CFc000225309 (3-(2-Hydroxyethyl)histidine)

3D PDB for CFc000225309 (3-(2-Hydroxyethyl)histidine)

SMILES for CFc000225309 (3-(2-Hydroxyethyl)histidine)

INCHI for CFc000225309 (3-(2-Hydroxyethyl)histidine)

Structure for CFc000225309 (3-(2-Hydroxyethyl)histidine)

3D Structure for CFc000225309 (3-(2-Hydroxyethyl)histidine)