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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:16:02 UTC
Update Date2023-02-21 17:23:22 UTC
HMDB IDHMDB0033529
Secondary Accession Numbers
  • HMDB33529
Metabolite Identification
Common Name(+)-2,3-Dihydro-3-methyl-1H-pyrrole
Description(+)-2,3-Dihydro-3-methyl-1H-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 (+)-2,3-Dihydro-3-methyl-1H-pyrrole has been detected, but not quantified in, herbs and spices. This could make (+)-2,3-dihydro-3-methyl-1H-pyrrole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (+)-2,3-Dihydro-3-methyl-1H-pyrrole.
Structure
Data?1677000202
SynonymsNot Available
Chemical FormulaC5H9N
Average Molecular Weight83.1317
Monoisotopic Molecular Weight83.073499293
IUPAC Name3-methyl-2,3-dihydro-1H-pyrrole
Traditional Name3-methyl-2,3-dihydro-1H-pyrrole
CAS Registry NumberNot Available
SMILES
CC1CNC=C1
InChI Identifier
InChI=1S/C5H9N/c1-5-2-3-6-4-5/h2-3,5-6H,4H2,1H3
InChI KeyVLBGIFUKQYTZCN-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
  • Allylamine
  • Azacycle
  • Secondary amine
  • Enamine
  • Secondary aliphatic amine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
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 Solubility154 g/LALOGPS
logP0.43ALOGPS
logP0.59ChemAxon
logS0.27ALOGPS
pKa (Strongest Basic)10.4ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity26.8 m³·mol⁻¹ChemAxon
Polarizability9.75 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]+115.20531661259
DarkChem[M-H]-109.25831661259
DeepCCS[M+H]+123.48230932474
DeepCCS[M-H]-121.35430932474
DeepCCS[M-2H]-157.16830932474
DeepCCS[M+Na]+131.6330932474
AllCCS[M+H]+114.532859911
AllCCS[M+H-H2O]+109.232859911
AllCCS[M+NH4]+119.432859911
AllCCS[M+Na]+120.832859911
AllCCS[M-H]-120.332859911
AllCCS[M+Na-2H]-124.132859911
AllCCS[M+HCOO]-128.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(+)-2,3-Dihydro-3-methyl-1H-pyrroleCC1CNC=C11238.7Standard polar33892256
(+)-2,3-Dihydro-3-methyl-1H-pyrroleCC1CNC=C1760.2Standard non polar33892256
(+)-2,3-Dihydro-3-methyl-1H-pyrroleCC1CNC=C1820.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(+)-2,3-Dihydro-3-methyl-1H-pyrrole,1TMS,isomer #1CC1C=CN([Si](C)(C)C)C11065.6Semi standard non polar33892256
(+)-2,3-Dihydro-3-methyl-1H-pyrrole,1TMS,isomer #1CC1C=CN([Si](C)(C)C)C11063.2Standard non polar33892256
(+)-2,3-Dihydro-3-methyl-1H-pyrrole,1TBDMS,isomer #1CC1C=CN([Si](C)(C)C(C)(C)C)C11255.4Semi standard non polar33892256
(+)-2,3-Dihydro-3-methyl-1H-pyrrole,1TBDMS,isomer #1CC1C=CN([Si](C)(C)C(C)(C)C)C11271.3Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (+)-2,3-Dihydro-3-methyl-1H-pyrrole GC-MS (Non-derivatized) - 70eV, Positivesplash10-00nf-9000000000-24ea67e94a3bd976f05e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (+)-2,3-Dihydro-3-methyl-1H-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 - (+)-2,3-Dihydro-3-methyl-1H-pyrrole 10V, Positive-QTOFsplash10-001i-9000000000-6cac9d6590ff61a9aa712016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-2,3-Dihydro-3-methyl-1H-pyrrole 20V, Positive-QTOFsplash10-001i-9000000000-8e10a3a29815f04cc4a02016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-2,3-Dihydro-3-methyl-1H-pyrrole 40V, Positive-QTOFsplash10-05mo-9000000000-4f07a42cb1ebb5749d7f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-2,3-Dihydro-3-methyl-1H-pyrrole 10V, Negative-QTOFsplash10-001i-9000000000-9a4482f9b4e0bab3baf62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-2,3-Dihydro-3-methyl-1H-pyrrole 20V, Negative-QTOFsplash10-001i-9000000000-64e9d94894e9574ce06e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-2,3-Dihydro-3-methyl-1H-pyrrole 40V, Negative-QTOFsplash10-0uyi-9000000000-774b7a321a8648102f2e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-2,3-Dihydro-3-methyl-1H-pyrrole 10V, Negative-QTOFsplash10-001i-9000000000-34725d39e59b81eb78242021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-2,3-Dihydro-3-methyl-1H-pyrrole 20V, Negative-QTOFsplash10-001i-9000000000-34725d39e59b81eb78242021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-2,3-Dihydro-3-methyl-1H-pyrrole 40V, Negative-QTOFsplash10-0159-9000000000-29a62e2b67ae27a2b2f42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-2,3-Dihydro-3-methyl-1H-pyrrole 10V, Positive-QTOFsplash10-001i-9000000000-72c8691eb15dce6e0abb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-2,3-Dihydro-3-methyl-1H-pyrrole 20V, Positive-QTOFsplash10-001l-9000000000-99e62c31cb841a41d1e52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-2,3-Dihydro-3-methyl-1H-pyrrole 40V, Positive-QTOFsplash10-0006-9000000000-4b0b150b3201709e221d2021-09-23Wishart 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+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 IDFDB008192
KNApSAcK IDNot Available
Chemspider ID14172782
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22419314
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.. .