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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:53:23 UTC
Update Date2023-02-21 17:28:12 UTC
HMDB IDHMDB0040360
Secondary Accession Numbers
  • HMDB40360
Metabolite Identification
Common Name2-Acetyl-1-methylpyrrole
Description2-Acetyl-1-methylpyrrole, also known as N-methyl-2-acetylpyrrole, 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. 2-Acetyl-1-methylpyrrole is an earthy tasting compound. 2-Acetyl-1-methylpyrrole has been detected, but not quantified in, asparagus (Asparagus officinalis). This could make 2-acetyl-1-methylpyrrole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Acetyl-1-methylpyrrole.
Structure
Data?1677000492
Synonyms
ValueSource
1-(1-Methyl-1H-pyrrol-2-yl)ethanoneChEBI
1-(1-Methylpyrrol-2-yl)ethanoneChEBI
2-Acetyl-N-methylpyrroleChEBI
Methyl 1-methylpyrrol-2-yl ketoneChEBI
N-Methyl-2-acetylpyrroleChEBI
2-Acetyl-1-methylpyrroleChEBI
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
Description 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 ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl alkyl ketones
Alternative Parents
Substituents
  • Aryl alkyl ketone
  • Substituted pyrrole
  • N-methylpyrrole
  • Heteroaromatic compound
  • Pyrrole
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point200.00 to 202.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility11090 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.387 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+125.49931661259
DarkChem[M-H]-120.50131661259
DeepCCS[M+H]+131.72330932474
DeepCCS[M-H]-129.49330932474
DeepCCS[M-2H]-165.36230932474
DeepCCS[M+Na]+140.34430932474
AllCCS[M+H]+123.432859911
AllCCS[M+H-H2O]+118.532859911
AllCCS[M+NH4]+127.932859911
AllCCS[M+Na]+129.232859911
AllCCS[M-H]-123.132859911
AllCCS[M+Na-2H]-125.232859911
AllCCS[M+HCOO]-127.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Acetyl-1-methylpyrroleCN1C=CC=C1C(C)=O1597.0Standard polar33892256
2-Acetyl-1-methylpyrroleCN1C=CC=C1C(C)=O1035.4Standard non polar33892256
2-Acetyl-1-methylpyrroleCN1C=CC=C1C(C)=O1069.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Acetyl-1-methylpyrrole GC-MS (Non-derivatized) - 70eV, Positivesplash10-059x-9300000000-32b2a4b2c02c1b4774462017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Acetyl-1-methylpyrrole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-1-methylpyrrole 10V, Positive-QTOFsplash10-00di-0900000000-e7df577bf263212d3e9a2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-1-methylpyrrole 20V, Positive-QTOFsplash10-05fr-0900000000-b15178e95ed6abfb12d62015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-1-methylpyrrole 40V, Positive-QTOFsplash10-056r-9400000000-e42b329d5f59c724e7ab2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-1-methylpyrrole 10V, Negative-QTOFsplash10-00di-1900000000-d16c631a7d47dc229fdb2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-1-methylpyrrole 20V, Negative-QTOFsplash10-00di-1900000000-6f3a10439bf5f641f5502015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-1-methylpyrrole 40V, Negative-QTOFsplash10-0udi-9200000000-3b8a3f25e50ec4e9b3f82015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-1-methylpyrrole 10V, Negative-QTOFsplash10-001i-9400000000-d67546ef541c043545982021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-1-methylpyrrole 20V, Negative-QTOFsplash10-0089-9300000000-023f60790f87d30c3e212021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-1-methylpyrrole 40V, Negative-QTOFsplash10-0fal-9000000000-4d0fc1eebc0c33b87f5e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-1-methylpyrrole 10V, Positive-QTOFsplash10-00di-7900000000-bc07fcb95094b9acc1132021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-1-methylpyrrole 20V, Positive-QTOFsplash10-0006-9000000000-545552a108b04b3d1b7d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-1-methylpyrrole 40V, Positive-QTOFsplash10-0006-9000000000-6ff22714023045a309d72021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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
FooDB 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
MarkerDB IDNot Available
Good Scents IDrw1035381
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.. .