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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:53:23 UTC
Update Date2019-07-23 06:32:22 UTC
HMDB IDHMDB0040360
Secondary Accession Numbers
  • HMDB40360
Metabolite Identification
Common Name2-Acetyl-1-methylpyrrole
Description2-Acetyl-1-methylpyrrole is a flavouring ingredient.
Structure
Data?1563863542
Synonyms
ValueSource
1-(1-Methyl-1H-pyrrol-2-yl)ethanoneChEBI
1-(1-Methylpyrrol-2-yl)ethanoneChEBI
2-Acetyl-1-methylpyrroleChEBI
2-Acetyl-N-methylpyrroleChEBI
Methyl 1-methylpyrrol-2-yl ketoneChEBI
N-Methyl-2-acetylpyrroleChEBI
1-(1-Methyl-1H-pyrrol-2-yl)-ethanoneHMDB
1H-Pyrrole, 1-methyl-2-acetylHMDB
FEMA 3184HMDB
Ketone, methyl 1-methylpyrrol-2-ylHMDB
Chemical FormulaC7H9NO
Average Molecular Weight123.1525
Monoisotopic Molecular Weight123.068413915
IUPAC Name1-(1-methyl-1H-pyrrol-2-yl)ethan-1-one
Traditional Name2-acetyl-1-methylpyrrole
CAS Registry Number932-16-1
SMILES
CN1C=CC=C1C(C)=O
InChI Identifier
InChI=1S/C7H9NO/c1-6(9)7-4-3-5-8(7)2/h3-5H,1-2H3
InChI KeyNZFLWVDXYUGFAV-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
  • N-methylpyrrole
  • Heteroaromatic compound
  • Pyrrole
  • Azacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Biological role:

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 Solubility1.42 g/LALOGPS
logP0.68ALOGPS
logP0.75ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)16.63ChemAxon
pKa (Strongest Basic)-7.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area22 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.99 m³·mol⁻¹ChemAxon
Polarizability13.31 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, Positivesplash10-059x-9300000000-32b2a4b2c02c1b477446JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-e7df577bf263212d3e9aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-0900000000-b15178e95ed6abfb12d6JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056r-9400000000-e42b329d5f59c724e7abJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-1900000000-d16c631a7d47dc229fdbJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-1900000000-6f3a10439bf5f641f550JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-9200000000-3b8a3f25e50ec4e9b3f8JSpectraViewer | 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 IDFDB020088
KNApSAcK IDNot Available
Chemspider ID55182
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61240
PDB IDNot Available
ChEBI ID59982
Food Biomarker OntologyNot Available
VMH IDNot Available
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.. .