Showing Compound N4-Acetylaminobutanal (FDB023339)

Record Information

Version

1.0

Creation date

2011-09-21 00:28:20 UTC

Update date

2020-04-21 18:02:28 UTC

Primary ID

FDB023339

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

N4-Acetylaminobutanal

Description

N4-Acetylaminobutanal belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. N4-Acetylaminobutanal exists in all living species, ranging from bacteria to plants to humans. N4-Acetylaminobutanal has been detected, but not quantified in, several different foods, such as common thymes (Thymus vulgaris), german camomiles (Matricaria recutita), winged beans (Psophocarpus tetragonolobus), yellow wax beans (Phaseolus vulgaris), and teas (Camellia sinensis). This could make N4-acetylaminobutanal a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on N4-Acetylaminobutanal.

CAS Number

Not Available

Structure

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

Synonyms

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Showing 1 to 5 of 5 entries

Predicted Properties

Property	Value	Source
Water Solubility	28.1 g/L	ALOGPS
logP	-0.27	ALOGPS
logP	-0.96	ChemAxon
logS	-0.66	ALOGPS
pKa (Strongest Acidic)	14.67	ChemAxon
pKa (Strongest Basic)	-0.63	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.17 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	33.98 m³·mol⁻¹	ChemAxon
Polarizability	13.88 Å³	ChemAxon
Number of Rings	0	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

C6H11NO2

IUPAC name

N-(4-oxobutyl)acetamide

InChI Identifier

InChI=1S/C6H11NO2/c1-6(9)7-4-2-3-5-8/h5H,2-4H2,1H3,(H,7,9)

InChI Key

DDSLGZOYEPKPSJ-UHFFFAOYSA-N

Isomeric SMILES

CC(=O)NCCCC=O

Average Molecular Weight

129.157

Monoisotopic Molecular Weight

129.078978601

Classification

Description

Belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alpha-hydrogen aldehydes

Alternative Parents

Substituents

Acetamide
Alpha-hydrogen aldehyde
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

monocarboxylic acid amide (CHEBI:7386 )
alpha-CH2-containing aldehyde (CHEBI:7386 )
a small molecule (CPD-30 )

Ontology

No ontology term

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	N4-Acetylaminobutanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00b9-9000000000-17573f24feda6a2386d0	Spectrum
Predicted GC-MS	N4-Acetylaminobutanal, 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	splash10-0019-9500000000-f39ae257ed827297556b	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kr-9000000000-c507fc65de5628336473	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-b5481ae3bc0a8716804a	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-4900000000-c85aa83d7cdfddbf9eb3	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0550-9300000000-d95d86ded6343e5b22d8	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-1369821d74a361080733	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002r-9400000000-ea2386b89fc58833a2c7	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-fcdad6732c72df448202	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-76b8b14f9dfed1368ded	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0080-9400000000-514736c546977cf39cfd	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9000000000-a0fb5cbbae096f420c4c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-19959bf38344eecaafe5	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

389692

ChEMBL ID

Not Available

KEGG Compound ID

C05936

Pubchem Compound ID

440850

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB04226

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

1445987

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

Abalone	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Abiyuch	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Acerola	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Acorn	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Adzuki bean	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Agar	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Agave	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Alaska blueberry	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Alaska wild rhubarb	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Alfalfa	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis