ChemFOnt: Showing chemical card for 2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one (CFc000016189)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:05:39 UTC

Chemfont ID

CFc000016189

Molecule Identification

Common Name

2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one

Definition

2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one is a minor product from the Maillard reaction of xylose and glycin

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₉H₁₃NO₄

Average Molecular Weight

199.2038

Monoisotopic Molecular Weight

199.084457909

IUPAC Name

2-acetyl-6-hydroxy-7-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-azepin-4-one

Traditional Name

2-acetyl-6-hydroxy-7-(hydroxymethyl)-1,5,6,7-tetrahydroazepin-4-one

CAS Registry Number

None

SMILES

CC(=O)C1=CC(=O)CC(O)C(CO)N1

InChI Identifier

InChI=1S/C9H13NO4/c1-5(12)7-2-6(13)3-9(14)8(4-11)10-7/h2,8-11,14H,3-4H2,1H3

InChI Key

OISIGIMXBVOALX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as azepines. These are organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azepines

Sub Class

Not Available

Direct Parent

Azepines

Alternative Parents

Substituents

Azepine
Alpha-aminoketone
Vinylogous amide
1,2-aminoalcohol
Cyclic ketone
Secondary alcohol
Ketone
Secondary aliphatic amine
Azacycle
Enamine
Secondary amine
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Primary alcohol
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Amine
Organic oxide
Organopnictogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0035177)
Cytoplasm (HMDB: HMDB0035177)

Source

Exogenous

Exogenous (HMDB: HMDB0035177)

Food

Food (HMDB: HMDB0035177)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0035177)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	55.8 g/L	ALOGPS
logP	-0.89	ALOGPS
logP	-1.4	ChemAxon
logS	-0.55	ALOGPS
pKa (Strongest Acidic)	14.19	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.63 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	50.17 m³·mol⁻¹	ChemAxon
Polarizability	19.63 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

HMDB0035177

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013817

KNApSAcK ID

Not Available

Chemspider ID

35013865

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15847403

PDB ID

Not Available

ChEBI ID

169272

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one (CFc000016189)

MOL for CFc000016189 (2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one)

3D MOL for CFc000016189 (2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one)

3D SDF for CFc000016189 (2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one)

3D-SDF for CFc000016189 (2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one)

PDB for CFc000016189 (2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one)

3D PDB for CFc000016189 (2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one)

SMILES for CFc000016189 (2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one)

INCHI for CFc000016189 (2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one)

Structure for CFc000016189 (2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one)

3D Structure for CFc000016189 (2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one)