Showing metabocard for 3-Aminobutanoic acid (BMDB0062279)

IdentificationTaxonomyPhysical propertiesSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-07-17 17:25:19 UTC
Update Date2020-05-05 18:38:42 UTC
MCDB ID BMDB0062279
Secondary Accession Numbers
  • BMDB62279
Metabolite Identification
Common Name3-Aminobutanoic acid
Description3-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
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-Aminobutyric acidChEBI
3-Methyl-beta-alanineChEBI
beta-Aminobutyric acidChEBI
3-AminobutyrateGenerator
3-Methyl-b-alanineGenerator
3-Methyl-β-alanineGenerator
b-AminobutyrateGenerator
b-Aminobutyric acidGenerator
beta-AminobutyrateGenerator
Β-aminobutyrateGenerator
Β-aminobutyric acidGenerator
3-AminobutanoateGenerator
(+/-)-3-aminobutyric acidHMDB
3-amino-(.+-.)-butanoic acidHMDB
3-amino-(.+-.)-butyric acidHMDB
3-amino-Butanoic acidHMDB
3-amino-DL-Butyric acidHMDB
b-HomoalanineHMDB
BABAHMDB
DL-3-amino-N-BUTYRIC ACIDHMDB
DL-3-AminobutyricHMDB
DL-3-Aminobutyric acidHMDB
DL-beta-amino-N-Butyric acidHMDB
BABA CPDMeSH
3-Aminobutyric acid, (+-)-isomerMeSH
3-Aminobutyric acid, (S)-isomerMeSH
3-Aminobutyric acid, (R)-isomerMeSH
Chemical FormulaC4H9NO2
Average Molecular Weight103.1198
Monoisotopic Molecular Weight103.063328537
IUPAC Name3-aminobutanoic acid
Traditional Name3-aminobutyric acid
CAS Registry Number541-48-0
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 KeyOQEBBZSWEGYTPG-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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentBeta 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 FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point193.0 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000 mg/mL at 25 °CNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2.9ALOGPS
logP-2.8ChemAxon
logS0.48ALOGPS
pKa (Strongest Acidic)4.22ChemAxon
pKa (Strongest Basic)10.53ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity25.12 m³·mol⁻¹ChemAxon
Polarizability10.43 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-6d0bf073981fbc19a2412017-09-01View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0006-9100000000-ea5e24f8ca696b0a7db12017-10-06View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-0udi-0900000000-02624b93137883b214ad2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0udi-0900000000-c18c89101257605825762017-09-14View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9200000000-725b485ced8cc4e3411d2015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ku-9100000000-39295bb9b2a10026970e2015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-a88c8e3a6a27aed26b4d2015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-7900000000-5cf5480102a6b7c192012015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pc0-9300000000-23fe11ff4ebe6f60dd3b2015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-f7aabdc87a2ebe11fe7a2015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-08a9b909c2df3268b8502021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-dd31db74f304fbba01552021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-32cace9cb44f8db69d1e2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9400000000-d0ccb4b90863d0c1fd1d2021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pb9-9500000000-ac25adcae5a0806206ef2021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-1f4fea034ef191a002152021-09-25View Spectrum
Concentrations
StatusValueReferenceDetails
Detected but not QuantifiedNot Applicable details
HMDB IDHMDB0031654
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008314
KNApSAcK IDC00054035
Chemspider ID10469
KEGG Compound IDNot Available
BioCyc IDCPD-4748
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10932
PDB IDNot Available
ChEBI ID37081
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]