Showing metabocard for N4-Acetylaminobutanal (BMDB0004226)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:08:37 UTC
Update Date2020-04-22 15:13:32 UTC
BMDB IDBMDB0004226
Secondary Accession Numbers
  • BMDB04226
Metabolite Identification
Common NameN4-Acetylaminobutanal
DescriptionN4-Acetylaminobutanal belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. N4-Acetylaminobutanal exists in all living species, ranging from bacteria to plants to humans. Based on a literature review very few articles have been published on N4-Acetylaminobutanal.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
4-(Acetylamino)butanalChEBI
N-Acetyl-4-aminobutanalChEBI
4-AcetamidobutanalKegg
N4-AcetylaminobutanalChEBI
Chemical FormulaC6H11NO2
Average Molecular Weight129.157
Monoisotopic Molecular Weight129.078978601
IUPAC NameN-(4-oxobutyl)acetamide
Traditional NameN4-acetylaminobutanal
CAS Registry NumberNot Available
SMILES
CC(=O)NCCCC=O
InChI Identifier
InChI=1S/C6H11NO2/c1-6(9)7-4-2-3-5-8/h5H,2-4H2,1H3,(H,7,9)
InChI KeyDDSLGZOYEPKPSJ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlpha-hydrogen aldehydes
Alternative Parents
Substituents
  • Acetamide
  • Alpha-hydrogen aldehyde
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-0.266Not Available
Predicted Properties
PropertyValueSource
logP-0.27ALOGPS
logP-0.96ChemAxon
logS-0.66ALOGPS
pKa (Strongest Acidic)14.67ChemAxon
pKa (Strongest Basic)-0.63ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.17 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity33.98 m³·mol⁻¹ChemAxon
Polarizability13.88 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0004226
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023339
KNApSAcK IDNot Available
Chemspider ID389692
KEGG Compound IDC05936
BioCyc IDNot Available
BiGG ID1445987
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound440850
PDB IDNot Available
ChEBI ID7386
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available