Showing Compound β-alanine betaine (FDB031282)

Record Information

Version

1.0

Creation date

2015-05-07 21:30:08 UTC

Update date

2019-11-26 03:22:14 UTC

Primary ID

FDB031282

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

β-alanine betaine

Description

β-alanine betaine, also known as beta-homobetaine or propiobetaine, is a member of the class of compounds known as tetraalkylammonium salts. Tetraalkylammonium salts are organonitrogen compounds containing a quaternary ammonium substituted with four alkyl chains. β-alanine betaine is practically insoluble (in water) and a weakly acidic compound (based on its pKa). β-alanine betaine can be found in a number of food items such as cabbage, ohelo berry, olive, and common salsify, which makes β-alanine betaine a potential biomarker for the consumption of these food products.

CAS Number

6458-06-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
b-Alanine betaine	Generator
b-Alaninebetaine	Generator
b-Homobetaine	Generator
beta-Alanine betaine	KEGG
beta-Alaninebetaine	ChEBI
beta-Homobetaine	ChEBI
Propiobetaine	Kegg
Trimethylalanine	Kegg
Β-alanine betaine	Generator
Β-alaninebetaine	Generator

Showing 1 to 10 of 11 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.74 g/L	ALOGPS
logP	-3.1	ALOGPS
logP	-4.3	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	4.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	40.13 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	57.52 m³·mol⁻¹	ChemAxon
Polarizability	14.17 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

C6H13NO2

IUPAC name

3-(trimethylazaniumyl)propanoate

InChI Identifier

InChI=1S/C6H13NO2/c1-7(2,3)5-4-6(8)9/h4-5H2,1-3H3

InChI Key

ACZVSMNFVFBOTM-UHFFFAOYSA-N

Isomeric SMILES

C[N+](C)(C)CCC([O-])=O

Average Molecular Weight

131.175

Monoisotopic Molecular Weight

131.094628663

Classification

Description

Belongs to the class of organic compounds known as tetraalkylammonium salts. These are organonitrogen compounds containing a quaternary ammonium substituted with four alkyl chains.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Quaternary ammonium salts

Direct Parent

Tetraalkylammonium salts

Alternative Parents

Substituents

Tetraalkylammonium salt
Carboxylic acid salt
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organooxygen compound
Carbonyl group
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

amino-acid betaine (CHEBI:28825 )
beta-alanine derivative (CHEBI:28825 )
an N-substituted amino acid (CPD-6181 )

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

Not Available

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01q9-1900000000-a93d71d55f0ce5593cc7	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01qi-5900000000-f8bb43d819f73419678d	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-9000000000-bed3948f0087e54deab9	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-1900000000-7d306f2262ac8eb79409	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-5900000000-20da8084552c39421eff	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ab9-9000000000-ed3cfcb45b237f231f08	2019-02-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

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 β-alanine betaine (FDB031282)

Structure for FDB031282 (β-alanine betaine)