Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:34:00 UTC
Update Date2023-02-21 17:27:24 UTC
HMDB IDHMDB0040017
Secondary Accession Numbers
  • HMDB40017
Metabolite Identification
Common Name2,3-Dihydro-7-methyl-5-propanoyl-1H-pyrrolizine
Description2,3-Dihydro-7-methyl-5-propanoyl-1H-pyrrolizine belongs to the class of organic compounds known as pyrrolizines. Pyrrolizines are compounds containing a pyrrolizine moiety, which consists of a pyrrole ring fused to a pyrrolidine ring. Based on a literature review very few articles have been published on 2,3-Dihydro-7-methyl-5-propanoyl-1H-pyrrolizine.
Structure
Data?1677000444
Synonyms
ValueSource
1-(2,3-dihydro-7-Methyl-1H-pyrrolizin-5-yl)-1-propanoneHMDB
Chemical FormulaC11H15NO
Average Molecular Weight177.2429
Monoisotopic Molecular Weight177.115364107
IUPAC Name1-(7-methyl-2,3-dihydro-1H-pyrrolizin-5-yl)propan-1-one
Traditional Name1-(1-methyl-6,7-dihydro-5H-pyrrolizin-3-yl)propan-1-one
CAS Registry Number97072-98-5
SMILES
CCC(=O)C1=CC(C)=C2CCCN12
InChI Identifier
InChI=1S/C11H15NO/c1-3-11(13)10-7-8(2)9-5-4-6-12(9)10/h7H,3-6H2,1-2H3
InChI KeyCOEUIAKZDWIIQD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrrolizines. Pyrrolizines are compounds containing a pyrrolizine moiety, which consists of a pyrrole ring fused to a pyrrolidine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolizines
Sub ClassNot Available
Direct ParentPyrrolizines
Alternative Parents
Substituents
  • Pyrrolizine
  • Aryl ketone
  • Aryl alkyl ketone
  • Substituted pyrrole
  • Pyrrole
  • Heteroaromatic compound
  • Ketone
  • Azacycle
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.94 g/LALOGPS
logP2.07ALOGPS
logP2.22ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)17.32ChemAxon
pKa (Strongest Basic)-7.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area22 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity53.6 m³·mol⁻¹ChemAxon
Polarizability20.93 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+142.06431661259
DarkChem[M-H]-139.62631661259
DeepCCS[M-2H]-173.09430932474
DeepCCS[M+Na]+148.63230932474
AllCCS[M+H]+137.732859911
AllCCS[M+H-H2O]+133.332859911
AllCCS[M+NH4]+141.932859911
AllCCS[M+Na]+143.132859911
AllCCS[M-H]-144.232859911
AllCCS[M+Na-2H]-144.832859911
AllCCS[M+HCOO]-145.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,3-Dihydro-7-methyl-5-propanoyl-1H-pyrrolizineCCC(=O)C1=CC(C)=C2CCCN122115.3Standard polar33892256
2,3-Dihydro-7-methyl-5-propanoyl-1H-pyrrolizineCCC(=O)C1=CC(C)=C2CCCN121619.9Standard non polar33892256
2,3-Dihydro-7-methyl-5-propanoyl-1H-pyrrolizineCCC(=O)C1=CC(C)=C2CCCN121612.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dihydro-7-methyl-5-propanoyl-1H-pyrrolizine GC-MS (Non-derivatized) - 70eV, Positivesplash10-05bb-8900000000-5295e670f9cb4551a07c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dihydro-7-methyl-5-propanoyl-1H-pyrrolizine 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 - 2,3-Dihydro-7-methyl-5-propanoyl-1H-pyrrolizine 10V, Positive-QTOFsplash10-004i-0900000000-5775ad56280c56b52b5a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-7-methyl-5-propanoyl-1H-pyrrolizine 20V, Positive-QTOFsplash10-00b9-0900000000-29f68326da13c65a2f032017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-7-methyl-5-propanoyl-1H-pyrrolizine 40V, Positive-QTOFsplash10-00fu-9800000000-b1f45bf9b4abfe5b33a52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-7-methyl-5-propanoyl-1H-pyrrolizine 10V, Negative-QTOFsplash10-004i-0900000000-865c34cf5cb2aa1987952017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-7-methyl-5-propanoyl-1H-pyrrolizine 20V, Negative-QTOFsplash10-004j-0900000000-76709415559278d7017f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-7-methyl-5-propanoyl-1H-pyrrolizine 40V, Negative-QTOFsplash10-02u1-8900000000-6d823dcfe85d64efca722017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-7-methyl-5-propanoyl-1H-pyrrolizine 10V, Positive-QTOFsplash10-004i-0900000000-2113e0e95c04e617d9582021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-7-methyl-5-propanoyl-1H-pyrrolizine 20V, Positive-QTOFsplash10-00b9-0900000000-ea15004d0ef6f84e48682021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-7-methyl-5-propanoyl-1H-pyrrolizine 40V, Positive-QTOFsplash10-006x-9400000000-d65a6ae76f5feaa0d5052021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-7-methyl-5-propanoyl-1H-pyrrolizine 10V, Negative-QTOFsplash10-004i-0900000000-2b221ab0ae4bca69d9752021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-7-methyl-5-propanoyl-1H-pyrrolizine 20V, Negative-QTOFsplash10-00di-3900000000-98161804df1f9d7f15d72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-7-methyl-5-propanoyl-1H-pyrrolizine 40V, Negative-QTOFsplash10-01b9-4900000000-19aa0e4c3e3ac59d3a772021-09-22Wishart 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 IDFDB019699
KNApSAcK IDNot Available
Chemspider ID28713830
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71331637
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents 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.. .