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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:05 UTC
Update Date2019-01-11 19:44:47 UTC
HMDB IDHMDB0032492
Secondary Accession Numbers
  • HMDB32492
Metabolite Identification
Common Name2-Propionylpyrrole
Description2-Propionylpyrrole is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")
Structure
Data?1547235886
Synonyms
ValueSource
1-(1H-Pyrrol-2-yl)-1-propanoneHMDB
1-(1H-Pyrrol-2-yl)propan-1-oneHMDB
1-(2-Pyrrolyl)-1-propanoneHMDB
1-Pyrrol-2-yl-1-propanoneHMDB
1H-Pyrrole, 2-propionylHMDB
2-Pyrryl ethyl ketoneHMDB
alpha-PropionylpyrroleHMDB
alpha-PYRRYL ethyl ketoneHMDB
Ethyl 2-pyrrolyl ketoneHMDB
Pyrrole, 2-propionylHMDB
Chemical FormulaC7H9NO
Average Molecular Weight123.1525
Monoisotopic Molecular Weight123.068413915
IUPAC Name1-(1H-pyrrol-2-yl)propan-1-one
Traditional Name1-propanone, 1-pyrrol-2-yl-
CAS Registry Number1073-26-3
SMILES
CCC(=O)C1=CC=CN1
InChI Identifier
InChI=1S/C7H9NO/c1-2-7(9)6-4-3-5-8-6/h3-5,8H,2H2,1H3
InChI KeyAEJPPSRYXGEVDT-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
KingdomOrganic compounds
Super ClassOrganooxygen compounds
ClassCarbonyl compounds
Sub ClassKetones
Direct ParentAryl alkyl ketones
Alternative Parents
Substituents
  • Aryl alkyl ketone
  • Substituted pyrrole
  • Heteroaromatic compound
  • Pyrrole
  • Azacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility179 g/LALOGPS
logP1.47ALOGPS
logP1.23ChemAxon
logS0.16ALOGPS
pKa (Strongest Acidic)14.02ChemAxon
pKa (Strongest Basic)-7.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.86 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity35.72 m³·mol⁻¹ChemAxon
Polarizability13.41 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9100000000-946101a2cd00236e71dbJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-1900000000-cc0ad47ff4159af11f01JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0600-9500000000-2241cf3b87936ab0e87fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9000000000-e85b7c4d628c933f2f49JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-1900000000-f14e15647e170ca3e773JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dl-9800000000-29cce9bd2523d4f048b9JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9200000000-50cc97cb5de33655a70bJSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010140
KNApSAcK IDNot Available
Chemspider ID55200
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61260
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .