Record Information
Version1.0
Creation date2011-09-21 00:26:25 UTC
Update date2019-11-26 03:21:08 UTC
Primary IDFDB023214
Secondary Accession Numbers
  • FDB030481
Chemical Information
FooDB Name4-Acetamidobutanoic acid
Description4-Acetamidobutanoic acid, also known as N4-acetylaminobutanoate or N-acetyl-4-aminobutyric acid, 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. 4-Acetamidobutanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). 4-Acetamidobutanoic acid exists in all eukaryotes, ranging from yeast to humans. 4-Acetamidobutanoic acid has been detected, but not quantified in, several different foods, such as abalones, garland chrysanthemums, narrowleaf cattails, mugworts, and lindens. This could make 4-acetamidobutanoic acid a potential biomarker for the consumption of these foods.
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS4-Acetamidobutanoic acid, 2 TMS, GC-MS Spectrumsplash10-0ab9-5910000000-616492abfabb6439af40Spectrum
GC-MS4-Acetamidobutanoic acid, 1 TMS, GC-MS Spectrumsplash10-000i-8900000000-9c41d4816e53d2df1696Spectrum
GC-MS4-Acetamidobutanoic acid, non-derivatized, GC-MS Spectrumsplash10-0ab9-5910000000-616492abfabb6439af40Spectrum
GC-MS4-Acetamidobutanoic acid, non-derivatized, GC-MS Spectrumsplash10-000i-8900000000-9c41d4816e53d2df1696Spectrum
GC-MS4-Acetamidobutanoic acid, non-derivatized, GC-MS Spectrumsplash10-0ab9-5910000000-616492abfabb6439af40Spectrum
GC-MS4-Acetamidobutanoic acid, non-derivatized, GC-MS Spectrumsplash10-000i-8900000000-9c41d4816e53d2df1696Spectrum
GC-MS4-Acetamidobutanoic acid, non-derivatized, GC-MS Spectrumsplash10-0a4i-0900000000-5bd8cc559b90a64af1a4Spectrum
GC-MS4-Acetamidobutanoic acid, non-derivatized, GC-MS Spectrumsplash10-000i-5910000000-392be10f3144349f0934Spectrum
Predicted GC-MS4-Acetamidobutanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9000000000-1d251bd6acc9a9656032Spectrum
Predicted GC-MS4-Acetamidobutanoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-006x-9200000000-801b38a728ac351762e3Spectrum
Predicted GC-MS4-Acetamidobutanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS4-Acetamidobutanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - , negativesplash10-0udi-1900000000-2b55924041c3b349dcb9Spectrum
MS/MSLC-MS/MS Spectrum - , positivesplash10-000j-0900000000-9b0713f455b5092ea5b0Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-e5fde6eaebd01f451c7fSpectrum
MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-0udi-3900000000-3972b9ef14264b429520Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-0zfr-9400000000-d95f6a6ba1204f161f79Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-2c0aea728a176600d0f7Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-000i-9000000000-f951bf26c46355051dcdSpectrum
MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-0f6x-9000000000-e7ff97e64796256818b9Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-0zfu-9000000000-8470fa62694d42f7cf46Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-000i-9000000000-32674c3224c62b6749b7Spectrum
MS/MSLC-MS/MS Spectrum - 0V, Positivesplash10-000i-9000000000-52e05e0b0cc738581e02Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-0udi-9400000000-fa598256216f3a773f85Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-000i-9000000000-503de5ea2b9646670b33Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-d076eacb831ac2756c00Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-0udi-1900000000-7dee9dd60cf632b0bd8aSpectrum
MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-0udl-9000000000-5fbb7042c8be53d56fcdSpectrum
MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-0udi-3900000000-6094e06c5cf1fdd7227eSpectrum
MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-0udi-0900000000-25f48ea2b441b3bed653Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0007-9000000000-bb39013f9bdb183b52b4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004r-4900000000-61610846c38b08a1c362Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9300000000-34ef78b671c3a4979c55Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-979b40d7d5bb3012fba3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f6x-2900000000-a4f5296fa5b6b4439356Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pdl-8900000000-08e05706af59b90ee5aeSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9000000000-7586f2859664a58f822dSpectrum
NMRNot Available
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
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
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference