Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:48:53 UTC
Update Date2023-02-21 17:24:27 UTC
HMDB IDHMDB0034883
Secondary Accession Numbers
  • HMDB34883
Metabolite Identification
Common Name3,4-Dihydro-5-propanoyl-2H-pyrrole
Description3,4-Dihydro-5-propanoyl-2H-pyrrole belongs to the class of organic compounds known as pyrrolines. Pyrrolines are compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms. 3,4-Dihydro-5-propanoyl-2H-pyrrole is a fishy and roasted tasting compound. 3,4-Dihydro-5-propanoyl-2H-pyrrole has been detected, but not quantified in, tortilla chip. This could make 3,4-dihydro-5-propanoyl-2H-pyrrole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3,4-Dihydro-5-propanoyl-2H-pyrrole.
Structure
Data?1677000267
Synonyms
ValueSource
1-(3,4-dihydro-2H-Pyrrol-5-yl)-1-propanone, 9ciHMDB
1-Pyrroline, 2-propanoylHMDB
2-Propionyl-1-pyrrolineHMDB
Chemical FormulaC7H11NO
Average Molecular Weight125.1683
Monoisotopic Molecular Weight125.084063979
IUPAC Name1-(3,4-dihydro-2H-pyrrol-5-yl)propan-1-one
Traditional Name1-(4,5-dihydro-3H-pyrrol-2-yl)propan-1-one
CAS Registry Number133447-37-7
SMILES
CCC(=O)C1=NCCC1
InChI Identifier
InChI=1S/C7H11NO/c1-2-7(9)6-4-3-5-8-6/h2-5H2,1H3
InChI KeyOVNCGQSYSSYBPO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrrolines. Pyrrolines are compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolines
Sub ClassNot Available
Direct ParentPyrrolines
Alternative Parents
Substituents
  • Pyrroline
  • Ketimine
  • Ketone
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Azacycle
  • Carbonyl group
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Imine
  • Hydrocarbon derivative
  • Organic oxide
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point89.00 to 90.00 °C. @ 1.00 mm HgThe Good Scents Company Information System
Water Solubility1391 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.490 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.43 g/LALOGPS
logP0.78ALOGPS
logP1.56ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)19.02ChemAxon
pKa (Strongest Basic)3.84ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.43 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity36.02 m³·mol⁻¹ChemAxon
Polarizability14.1 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]+128.20131661259
DarkChem[M-H]-123.93531661259
DeepCCS[M+H]+132.23730932474
DeepCCS[M-H]-129.84130932474
DeepCCS[M-2H]-166.07630932474
DeepCCS[M+Na]+141.10530932474
AllCCS[M+H]+125.832859911
AllCCS[M+H-H2O]+121.032859911
AllCCS[M+NH4]+130.232859911
AllCCS[M+Na]+131.532859911
AllCCS[M-H]-127.932859911
AllCCS[M+Na-2H]-130.032859911
AllCCS[M+HCOO]-132.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3,4-Dihydro-5-propanoyl-2H-pyrroleCCC(=O)C1=NCCC11444.7Standard polar33892256
3,4-Dihydro-5-propanoyl-2H-pyrroleCCC(=O)C1=NCCC1997.6Standard non polar33892256
3,4-Dihydro-5-propanoyl-2H-pyrroleCCC(=O)C1=NCCC11023.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3,4-Dihydro-5-propanoyl-2H-pyrrole,1TMS,isomer #1CC=C(O[Si](C)(C)C)C1=NCCC11392.6Semi standard non polar33892256
3,4-Dihydro-5-propanoyl-2H-pyrrole,1TMS,isomer #1CC=C(O[Si](C)(C)C)C1=NCCC11272.7Standard non polar33892256
3,4-Dihydro-5-propanoyl-2H-pyrrole,1TBDMS,isomer #1CC=C(O[Si](C)(C)C(C)(C)C)C1=NCCC11570.2Semi standard non polar33892256
3,4-Dihydro-5-propanoyl-2H-pyrrole,1TBDMS,isomer #1CC=C(O[Si](C)(C)C(C)(C)C)C1=NCCC11464.1Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3,4-Dihydro-5-propanoyl-2H-pyrrole GC-MS (Non-derivatized) - 70eV, Positivesplash10-016r-9000000000-a9cc79eb3608b12d7ff92017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,4-Dihydro-5-propanoyl-2H-pyrrole 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 - 3,4-Dihydro-5-propanoyl-2H-pyrrole 10V, Positive-QTOFsplash10-004i-1900000000-ac61298dc24a7bfebf9e2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydro-5-propanoyl-2H-pyrrole 20V, Positive-QTOFsplash10-0ar3-9400000000-302a94991be4b91862a02016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydro-5-propanoyl-2H-pyrrole 40V, Positive-QTOFsplash10-014i-9000000000-bf89f0037c6f4e294f962016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydro-5-propanoyl-2H-pyrrole 10V, Negative-QTOFsplash10-00di-1900000000-f2bcd9ae0dc4e91952782016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydro-5-propanoyl-2H-pyrrole 20V, Negative-QTOFsplash10-00di-9800000000-506707194fe4dc2a1f502016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydro-5-propanoyl-2H-pyrrole 40V, Negative-QTOFsplash10-0pwc-9100000000-41b890a4b0be9f91862a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydro-5-propanoyl-2H-pyrrole 10V, Positive-QTOFsplash10-004i-1900000000-e94ef15fef72cfb687e42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydro-5-propanoyl-2H-pyrrole 20V, Positive-QTOFsplash10-014i-9100000000-fe31895a064c564b5f602021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydro-5-propanoyl-2H-pyrrole 40V, Positive-QTOFsplash10-066u-9000000000-99b34614d638d0419a262021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydro-5-propanoyl-2H-pyrrole 10V, Negative-QTOFsplash10-00dl-6900000000-b8bca2ecdd1ee88e10712021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydro-5-propanoyl-2H-pyrrole 20V, Negative-QTOFsplash10-014i-9000000000-5dc13bd9c0369f5de0172021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydro-5-propanoyl-2H-pyrrole 40V, Negative-QTOFsplash10-0006-9000000000-395467fa323e50506c312021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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 IDFDB013458
KNApSAcK IDNot Available
Chemspider ID461246
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound529251
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1552511
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.. .