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Record Information
Version3.6
Creation Date2012-09-11 18:38:37 UTC
Update Date2016-02-11 02:20:54 UTC
HMDB IDHMDB33870
Secondary Accession NumbersNone
Metabolite Identification
Common NameButyramide
DescriptionButyramide is the amide of butyric acid. It has the molecular formula C3H7CONH2. It is a clear liquid that is highly soluble in water and ethanol, but slightly soluble in diethyl ether. At room temperature, butyramide is a crystalline solid. (Wikipedia).
Structure
Thumb
Synonyms
ValueSource
N-ButylamideMetaCyc
N-ButyramideMetaCyc
ButanamideMetaCyc
Butanimidic acidMetaCyc
Butanoic acid, amideMetaCyc
ButanimidateGenerator
Butanoate, amideGenerator
Chemical FormulaC4H9NO
Average Molecular Weight87.1204
Monoisotopic Molecular Weight87.068413915
IUPAC Namebutanamide
Traditional Namebutyramide
CAS Registry Number541-35-5
SMILES
CCCC(N)=O
InChI Identifier
InChI=1S/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6)
InChI KeyInChIKey=DNSISZSEWVHGLH-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as fatty amides. These are carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty amides
Direct ParentFatty amides
Alternative Parents
Substituents
  • Fatty amide
  • Primary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid derivative
  • Carboxylic acid amide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Food
Biofunction
  • Nutrient
Application
  • Drug
Cellular locations
  • Cytoplasm
  • Extracellular
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting Point115 - 116 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility163 mg/mL at 15 °CNot Available
LogP-0.21Not Available
Predicted Properties
PropertyValueSource
Water Solubility216.0 mg/mLALOGPS
logP-0.13ALOGPS
logP0.11ChemAxon
logS0.39ALOGPS
pKa (Strongest Acidic)16.96ChemAxon
pKa (Strongest Basic)-0.87ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area43.09 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity23.69 m3·mol-1ChemAxon
Polarizability9.61 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biofluid LocationsNot Available
Tissue LocationNot Available
PathwaysNot Available
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB02121
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDFDB012058
KNApSAcK IDNot Available
Chemspider ID10464
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkButyramide
NuGOwiki LinkHMDB33870
Metagene LinkHMDB33870
METLIN IDNot Available
PubChem Compound10927
PDB IDBMD
ChEBI ID50724
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.