Record Information
Version1.0
Creation date2011-09-21 00:26:25 UTC
Update date2018-01-23 20:19:42 UTC
Primary IDFDB023214
Secondary Accession Numbers
  • FDB030481
Chemical Information
FooDB Name4-Acetamidobutanoic acid
Description4-Acetamidobutanoic acid is a GABA derivative, product of the Urea cycle and metabolism of amino groups, the product of NAD-linked aldehyde dehydrogenase (EC 1.2.1.3) (KEGG) [HMDB]. 4-Acetamidobutanoic acid is found in many foods, some of which are custard apple, japanese walnut, shiitake, and oxheart cabbage.
CAS Number3025-96-5
Structure
Thumb
Synonyms
SynonymSource
4-Acetamidobutyric acidChEBI
N-Acetyl-4-aminobutanoic acidChEBI
N-Acetyl-4-aminobutyric acidChEBI
N4-Acetylaminobutanoic acidChEBI
N4-AcetylaminobutanoateKegg
4-AcetamidobutyrateGenerator
N-Acetyl-4-aminobutanoateGenerator
N-Acetyl-4-aminobutyrateGenerator
4-AcetamidobutanoateGenerator
4-(Acetylamino)butanoateHMDB
4-(Acetylamino)butanoic acidHMDB
N-Acetyl-gabaHMDB
N-Acetyl-gamma-amino-N-butyric acidHMDB
N-Acetyl-gamma-aminobutyrateHMDB
4-Acetamidobutanoic acidGenerator
N-acetyl-GABAhmdb
N-acetyl-gamma-amino-n-butyric acidhmdb
N-acetyl-gamma-aminobutyratehmdb
Predicted Properties
PropertyValueSource
Water Solubility19.9 g/LALOGPS
logP-0.48ALOGPS
logP-0.8ChemAxon
logS-0.86ALOGPS
pKa (Strongest Acidic)4.49ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.4 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity34.9 m³·mol⁻¹ChemAxon
Polarizability14.8 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H11NO3
IUPAC name4-acetamidobutanoic acid
InChI IdentifierInChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)
InChI KeyUZTFMUBKZQVKLK-UHFFFAOYSA-N
Isomeric SMILESCC(=O)NCCCC(O)=O
Average Molecular Weight145.1564
Monoisotopic Molecular Weight145.073893223
Classification
Description belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentGamma amino acids and derivatives
Alternative Parents
Substituents
  • Gamma amino acid or derivatives
  • Straight chain fatty acid
  • Fatty acid
  • Fatty acyl
  • Carboximidic acid
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboximidic acid derivative
  • Hydrocarbon derivative
  • Carbonyl group
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
OntologyShould have ontology for this compound
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
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
GC-MSGC-MS Spectrum - GC-MS (2 TMS)splash10-0ab9-5910000000-616492abfabb6439af40View in MoNA
GC-MSGC-MS Spectrum - GC-MS (1 TMS)splash10-000i-8900000000-9c41d4816e53d2df1696View in MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-0ab9-5910000000-616492abfabb6439af40View in MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-000i-8900000000-9c41d4816e53d2df1696View in MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-0ab9-5910000000-616492abfabb6439af40View in MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-000i-8900000000-9c41d4816e53d2df1696View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0a4i-0900000000-5bd8cc559b90a64af1a4View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-000i-5910000000-392be10f3144349f0934View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-1d251bd6acc9a9656032View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-006x-9200000000-801b38a728ac351762e3View in MoNA
LC-MS/MSLC-MS/MS Spectrum - , negativesplash10-0udi-1900000000-2b55924041c3b349dcb9View in MoNA
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-000j-0900000000-9b0713f455b5092ea5b0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004r-4900000000-61610846c38b08a1c362View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9300000000-34ef78b671c3a4979c55View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-979b40d7d5bb3012fba3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f6x-2900000000-a4f5296fa5b6b4439356View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pdl-8900000000-08e05706af59b90ee5aeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9000000000-7586f2859664a58f822dView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID17180
ChEMBL IDNot Available
KEGG Compound IDC02946
Pubchem Compound ID18189
Pubchem Substance IDNot Available
ChEBI ID17645
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB60265
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET 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
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference