Showing Compound 4-Trimethylammoniobutanal (FDB022567)

Record Information

Version

1.0

Creation date

2011-09-21 00:16:03 UTC

Update date

2015-07-21 06:57:16 UTC

Primary ID

FDB022567

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

4-Trimethylammoniobutanal

Description

4-Trimethylammoniobutanal is a substrate for Serine hydroxymethyltransferase (cytosolic), Serine hydroxymethyltransferase (mitochondrial), Aldehyde dehydrogenase (mitochondrial), Fatty aldehyde dehydrogenase, 4-trimethylaminobutyraldehyde dehydrogenase, Aldehyde dehydrogenase (dimeric NADP-preferring), Aldehyde dehydrogenase family 7 member A1, Aldehyde dehydrogenase 1A3 and Aldehyde dehydrogenase X (mitochondrial). [HMDB]

CAS Number

64595-66-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
4-(Trimethylamino)butanal	ChEBI
4-(Trimethylammonio)butanal	HMDB
gamma-Trimethylaminobutyraldehyde	HMDB
N,N,N-Trimethyl-4-oxo-1-butanaminium	HMDB
Trimethyl-(4-oxobutyl)ammonium	HMDB
Trimethylaminobutyraldehyde	HMDB
4-Trimethylammoniobutanal	hmdb
N,N,N-trimethyl-4-oxo-1-Butanaminium	hmdb
trimethyl-(4-oxobutyl)ammonium	hmdb

Predicted Properties

Property	Value	Source
Water Solubility	0.083 g/L	ALOGPS
logP	-3.1	ALOGPS
logP	-4.1	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	14.36	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	50.52 m³·mol⁻¹	ChemAxon
Polarizability	15.69 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C7H16NO

IUPAC name

trimethyl(4-oxobutyl)azanium

InChI Identifier

InChI=1S/C7H16NO/c1-8(2,3)6-4-5-7-9/h7H,4-6H2,1-3H3/q+1

InChI Key

OITBLCDWXSXNCN-UHFFFAOYSA-N

Isomeric SMILES

C[N+](C)(C)CCCC=O

Average Molecular Weight

130.208

Monoisotopic Molecular Weight

130.123189139

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

Tetraalkylammonium salt
Quaternary ammonium salt
Alpha-hydrogen aldehyde
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organonitrogen compound
Amine
Organic cation
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

butanals (CHEBI:18020 )
a small molecule (4-TRIMETHYLAMMONIOBUTANAL )

Ontology

Endogenous

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Solid
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	4-Trimethylammoniobutanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-9100000000-498210a5d982245f2885	Spectrum
Predicted GC-MS	4-Trimethylammoniobutanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	4-Trimethylammoniobutanal, 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	splash10-01q9-1900000000-13b4bc9d5c138988466c	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03l0-8900000000-835996272e3c4725d928	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006x-9000000000-ec6aac12975790dfb4e2	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ff9-8900000000-16bdeaa9fb75c62fc318	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0btc-9000000000-e354dff7b516137ce699	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ox-9000000000-0f4953c7d574c15b7c71	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

130

ChEMBL ID

Not Available

KEGG Compound ID

C01149

Pubchem Compound ID

133

Pubchem Substance ID

Not Available

ChEBI ID

18020

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB01345

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

36920

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

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Name	SMPDB Link	KEGG Link
Carnitine Synthesis	SMP00465	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 4-Trimethylammoniobutanal (FDB022567)

Structure for FDB022567 (4-Trimethylammoniobutanal)