Record Information
Version1.0
Creation date2011-09-21 00:14:19 UTC
Update date2015-07-21 06:57:13 UTC
Primary IDFDB022456
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-Trimethylammoniobutanoic acid
Description4-Trimethylammoniobutanoic acid, also known as gamma-butyrobetaine, belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain. 4-Trimethylammoniobutanoic acid is a weakly acidic compound (based on its pKa).
CAS Number407-64-7
Structure
Thumb
Synonyms
SynonymSource
4-TrimethylammoniobutanoateChEBI
ButyrobetaineChEBI
gamma-ButyrobetaineChEBI
Butyro-betaineKegg
g-ButyrobetaineGenerator
Γ-butyrobetaineGenerator
4-(N-trimethylamino)ButyrateHMDB
4-ButyrobetaineHMDB
ActinineHMDB
DeoxycarnitineHMDB, MeSH
4-TrimethylaminobutyrateMeSH, HMDB
Deoxy-carnitineMeSH, HMDB
4-N-Trimethylammonium butyrateMeSH, HMDB
4-(N-Trimethylamino)butyratehmdb
4-Trimethylammoniobutanoic acidhmdb
Predicted Properties
PropertyValueSource
Water Solubility0.33 g/LALOGPS
logP-3ALOGPS
logP-4ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)4.46ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity51.44 m³·mol⁻¹ChemAxon
Polarizability16.63 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC7H16NO2
IUPAC name(3-carboxypropyl)trimethylazanium
InChI IdentifierInChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3/p+1
InChI KeyJHPNVNIEXXLNTR-UHFFFAOYSA-O
Isomeric SMILESC[N+](C)(C)CCCC(O)=O
Average Molecular Weight146.2074
Monoisotopic Molecular Weight146.118103761
Classification
Description belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentStraight 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 FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9200000000-9e2d1dc212c339b92f26View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0kmr-9210000000-6e4541ec3483e7b91d57View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002b-1900000000-966adf9bec08be829132View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ug1-7900000000-9bceb086039a8196b74eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-d347d928e06a35a20820View in MoNA
ChemSpider ID131
ChEMBL IDNot Available
KEGG Compound IDC01181
Pubchem Compound ID134
Pubchem Substance IDNot Available
ChEBI ID16244
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB01161
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID53567
KNApSAcK IDNot Available
HET IDNM2
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
Pathways
NameSMPDB LinkKEGG Link
Carnitine SynthesisSMP00465 Not Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference