Bovine Metabolome Database: Showing metabocard for 3-Aminobutanoic acid (BMDB0062279)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-07-17 17:25:19 UTC

Update Date

2020-05-05 18:38:42 UTC

BMDB ID

BMDB0062279

Secondary Accession Numbers

BMDB62279

Metabolite Identification

Common Name

3-Aminobutanoic acid

Description

3-Aminobutanoic acid, also known as baba or 3-aminobutanoate, belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. 3-Aminobutanoic acid exists as a solid, possibly soluble (in water), and a very strong basic compound (based on its pKa) molecule.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Aminobutyric acid	ChEBI
3-Methyl-beta-alanine	ChEBI
beta-Aminobutyric acid	ChEBI
3-Aminobutyrate	Generator
3-Methyl-b-alanine	Generator
3-Methyl-β-alanine	Generator
b-Aminobutyrate	Generator
b-Aminobutyric acid	Generator
beta-Aminobutyrate	Generator
Β-aminobutyrate	Generator
Β-aminobutyric acid	Generator
3-Aminobutanoate	Generator
(+/-)-3-aminobutyric acid	HMDB
3-amino-(.+-.)-butanoic acid	HMDB
3-amino-(.+-.)-butyric acid	HMDB
3-amino-Butanoic acid	HMDB
3-amino-DL-Butyric acid	HMDB
b-Homoalanine	HMDB
BABA	HMDB
DL-3-amino-N-BUTYRIC ACID	HMDB
DL-3-Aminobutyric	HMDB
DL-3-Aminobutyric acid	HMDB
DL-beta-amino-N-Butyric acid	HMDB
BABA CPD	MeSH
3-Aminobutyric acid, (+-)-isomer	MeSH
3-Aminobutyric acid, (S)-isomer	MeSH
3-Aminobutyric acid, (R)-isomer	MeSH

Chemical Formula

C₄H₉NO₂

Average Molecular Weight

103.1198

Monoisotopic Molecular Weight

103.063328537

IUPAC Name

3-aminobutanoic acid

Traditional Name

3-aminobutyric acid

CAS Registry Number

541-48-0

SMILES

CC(N)CC(O)=O

InChI Identifier

InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)

InChI Key

OQEBBZSWEGYTPG-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Beta amino acids and derivatives

Alternative Parents

Substituents

Beta amino acid or derivatives
Fatty acid
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxygen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Amine
Primary aliphatic amine
Carbonyl group
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

monocarboxylic acid (CHEBI:37081 )
beta-amino acid (CHEBI:37081 )

Ontology

Status

Detected but not Quantified

Origin

Endogenous

Exogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Cytoplasm

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	193.0 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1000 mg/mL at 25 °C	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-2.9	ALOGPS
logP	-2.8	ChemAxon
logS	0.48	ALOGPS
pKa (Strongest Acidic)	4.22	ChemAxon
pKa (Strongest Basic)	10.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	63.32 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	25.12 m³·mol⁻¹	ChemAxon
Polarizability	10.43 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9000000000-6d0bf073981fbc19a241	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0006-9100000000-ea5e24f8ca696b0a7db1	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-0udi-0900000000-02624b93137883b214ad	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0udi-0900000000-c18c8910125760582576	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-9200000000-725b485ced8cc4e3411d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00ku-9100000000-39295bb9b2a10026970e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-a88c8e3a6a27aed26b4d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-7900000000-5cf5480102a6b7c19201	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0pc0-9300000000-23fe11ff4ebe6f60dd3b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9000000000-f7aabdc87a2ebe11fe7a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-08a9b909c2df3268b850	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-dd31db74f304fbba0155	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-32cace9cb44f8db69d1e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9400000000-d0ccb4b90863d0c1fd1d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0pb9-9500000000-ac25adcae5a0806206ef	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-1f4fea034ef191a00215	View in MoNA

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Liver
Milk

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Liver	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 31867104	details
Milk	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 26686724	details

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0031654

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008314

KNApSAcK ID

C00054035

Chemspider ID

10469

KEGG Compound ID

Not Available

BioCyc ID

CPD-4748

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10932

PDB ID

Not Available

ChEBI ID

37081

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Hagi T, Kobayashi M, Nomura M: Metabolome analysis of milk fermented by gamma-aminobutyric acid-producing Lactococcus lactis. J Dairy Sci. 2016 Feb;99(2):994-1001. doi: 10.3168/jds.2015-9945. Epub 2015 Dec 10. [PubMed:26686724 ]

Showing metabocard for 3-Aminobutanoic acid (BMDB0062279)

Structure for BMDB0062279 (3-Aminobutanoic acid)