Showing Compound Oxoamide (FDB022363)

Record Information

Version

1.0

Creation date

2011-09-21 00:12:47 UTC

Update date

2015-07-21 06:57:10 UTC

Primary ID

FDB022363

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Oxoamide

Description

Oxoamide 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. Oxoamide has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make oxoamide a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Oxoamide.

CAS Number

713-05-3

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

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Synonym	Source
4-(3-Pyridyl)-4-oxo-N-methylbutyramide	HMDB
4-(3-pyridyl)-4-oxo-N-methylbutyramide	hmdb
4-oxo-4-(3-Pyridyl)-N-methylbutanamide	HMDB
4-oxo-4-(3-pyridyl)-N-methylbutanamide	hmdb
gamma-(3-Pyridyl)-gamma-oxo-N-methylbutyramide	MeSH
N-Methyl-4-oxo-4-(pyridin-3-yl)butanimidate	Generator, HMDB
N-Methyl-gamma-oxo-3-pyridinebutanamide	HMDB
N-methyl-gamma-oxo-3-Pyridinebutanamide	hmdb
Oxoamide	MeSH
γ-(3-pyridyl)-γ-oxo-N-methylbutyramide	MetaCyc

Showing 1 to 10 of 10 entries

Predicted Properties

Property	Value	Source
Water Solubility	3.45 g/L	ALOGPS
logP	0.01	ALOGPS
logP	-0.45	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	14.41	ChemAxon
pKa (Strongest Basic)	3.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	59.06 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	51.92 m³·mol⁻¹	ChemAxon
Polarizability	19.71 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

Chemical Formula

C10H12N2O2

IUPAC name

N-methyl-4-oxo-4-(pyridin-3-yl)butanamide

InChI Identifier

InChI=1S/C10H12N2O2/c1-11-10(14)5-4-9(13)8-3-2-6-12-7-8/h2-3,6-7H,4-5H2,1H3,(H,11,14)

InChI Key

WOOSCPWOYYLIHS-UHFFFAOYSA-N

Isomeric SMILES

CNC(=O)CCC(=O)C1=CN=CC=C1

Average Molecular Weight

192.2145

Monoisotopic Molecular Weight

192.089877638

Classification

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
Fatty amide
N-acyl-amine
Pyridine
Fatty acyl
Heteroaromatic compound
Secondary carboxylic acid amide
Carboxamide group
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic nitrogen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

a small molecule (CPD-3191 )

Ontology

Disposition

Biological location:

Subcellular:

Cytoplasm

Source:

Endogenous

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Oxoamide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a59-4900000000-b4127a0f5559e0c1ec06	Spectrum
Predicted GC-MS	Oxoamide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dl-0900000000-e774a91f322b671f415a	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-2900000000-e5a5a9ae896687f43c25	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9700000000-4bb4da8a151d7770a636	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-f2612c39399a985683ff	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01r6-3900000000-7f95fbc3d468a8d11e87	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056u-9300000000-9cebd2b0f8a67a81dda9	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-b12a30a94a0bd68c8be3	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00bc-9200000000-3d98bed4b61fbe2e42a1	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002f-9100000000-f798930c8874ff9f603e	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-28e5a41c5b9b22fade09	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-2900000000-d37a2ff651bf32777825	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053r-9300000000-7028e1d53509091e52e9	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

423

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

436

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB01004

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Oxoamide (FDB022363)

Structure for FDB022363 (Oxoamide)