ChemFOnt: Showing chemical card for 2-Acetyl-4(5)-tetrahydroxybutylimidazole (CFc000224570)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:47:10 UTC

Chemfont ID

CFc000224570

Molecule Identification

Common Name

2-Acetyl-4(5)-tetrahydroxybutylimidazole

Definition

1-[4-(1,2,3,4-tetrahydroxybutyl)-1H-imidazol-2-yl]ethan-1-one belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. Based on a literature review very few articles have been published on 1-[4-(1,2,3,4-tetrahydroxybutyl)-1H-imidazol-2-yl]ethan-1-one.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)-imidazole (thi)	HMDB
2-Acetyl-4(5)-tetrahydroxybutylimidazole	HMDB
2-Acetyl-4-tetrahydroxybutylimidazole	HMDB
2-ATHBI	HMDB
2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole	MeSH, HMDB

Chemical Formula

C₉H₁₄N₂O₅

Average Molecular Weight

230.2179

Monoisotopic Molecular Weight

230.090271568

IUPAC Name

1-[4-(1,2,3,4-tetrahydroxybutyl)-1H-imidazol-2-yl]ethan-1-one

Traditional Name

1-[4-(1,2,3,4-tetrahydroxybutyl)-1H-imidazol-2-yl]ethanone

CAS Registry Number

94944-70-4

SMILES

CC(=O)C1=NC(=CN1)C(O)C(O)C(O)CO

InChI Identifier

InChI=1S/C9H14N2O5/c1-4(13)9-10-2-5(11-9)7(15)8(16)6(14)3-12/h2,6-8,12,14-16H,3H2,1H3,(H,10,11)

InChI Key

CQSIXFHVGKMLGQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl alkyl ketones

Alternative Parents

Substituents

Aryl alkyl ketone
Azole
Imidazole
Heteroaromatic compound
Secondary alcohol
Polyol
Azacycle
Organoheterocyclic compound
Alcohol
Aromatic alcohol
Hydrocarbon derivative
Primary alcohol
Organic oxide
Organonitrogen compound
Organopnictogen 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	58.4 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-2.6	ChemAxon
logS	-0.6	ALOGPS
pKa (Strongest Acidic)	9.35	ChemAxon
pKa (Strongest Basic)	3.23	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	126.67 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	53.15 m³·mol⁻¹	ChemAxon
Polarizability	22.19 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

HMDB0245034

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB000960

KNApSAcK ID

Not Available

Chemspider ID

157173

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 2-Acetyl-4(5)-tetrahydroxybutylimidazole (CFc000224570)

MOL for CFc000224570 (2-Acetyl-4(5)-tetrahydroxybutylimidazole)

3D MOL for CFc000224570 (2-Acetyl-4(5)-tetrahydroxybutylimidazole)

3D SDF for CFc000224570 (2-Acetyl-4(5)-tetrahydroxybutylimidazole)

3D-SDF for CFc000224570 (2-Acetyl-4(5)-tetrahydroxybutylimidazole)

PDB for CFc000224570 (2-Acetyl-4(5)-tetrahydroxybutylimidazole)

3D PDB for CFc000224570 (2-Acetyl-4(5)-tetrahydroxybutylimidazole)

SMILES for CFc000224570 (2-Acetyl-4(5)-tetrahydroxybutylimidazole)

INCHI for CFc000224570 (2-Acetyl-4(5)-tetrahydroxybutylimidazole)

Structure for CFc000224570 (2-Acetyl-4(5)-tetrahydroxybutylimidazole)

3D Structure for CFc000224570 (2-Acetyl-4(5)-tetrahydroxybutylimidazole)