ContaminantDB: 4-Trimethylammoniobutanoic acid

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 18:37:55 UTC

Update Date

2016-11-09 01:17:31 UTC

Accession Number

CHEM022508

Identification

Common Name

4-Trimethylammoniobutanoic acid

Class

Small Molecule

Description

A quaternary ammonium ion that is the conjugate acid of 4-(trimethylammonio)butanoate.

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
4-Trimethylammoniobutanoate	ChEBI
Butyrobetaine	ChEBI
gamma-Butyrobetaine	ChEBI
Butyro-betaine	Kegg
g-Butyrobetaine	Generator
Γ-butyrobetaine	Generator
Deoxy-carnitine	MeSH
Deoxycarnitine	MeSH
4-N-Trimethylammonium butyrate	MeSH
4-Trimethylaminobutyrate	MeSH
4-(N-trimethylamino)Butyrate	HMDB
4-Butyrobetaine	HMDB
Actinine	HMDB

Chemical Formula

C₇H₁₆NO₂

Average Molecular Mass

146.207 g/mol

Monoisotopic Mass

146.118 g/mol

CAS Registry Number

407-64-7

IUPAC Name

(3-carboxypropyl)trimethylazanium

Traditional Name

4-trimethylaminobutyrate

SMILES

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

InChI Identifier

InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3/p+1

InChI Key

JHPNVNIEXXLNTR-UHFFFAOYSA-O

Chemical Taxonomy

Description

belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Straight chain fatty acids

Alternative Parents

Substituents

Straight chain fatty acid
Quaternary ammonium salt
Tetraalkylammonium salt
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Amine
Hydrocarbon derivative
Organic salt
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organic cation
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

quaternary ammonium ion (CHEBI:1941 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.33 g/L	ALOGPS
logP	-3	ALOGPS
logP	-4	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	4.46	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	51.44 m³·mol⁻¹	ChemAxon
Polarizability	16.63 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9200000000-9e2d1dc212c339b92f26	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0kmr-9210000000-6e4541ec3483e7b91d57	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002b-1900000000-966adf9bec08be829132	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ug1-7900000000-9bceb086039a8196b74e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-d347d928e06a35a20820	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

FDB022456

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

1941

PubChem Compound ID

134

Kegg Compound ID

C01181

YMDB ID

Not Available

ECMDB ID

ECMDB24060

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

4-Trimethylammoniobutanoic acid (CHEM022508)

Structure for CHEM022508: 4-Trimethylammoniobutanoic acid