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Record Information
Version3.6
Creation Date2009-07-25 00:01:43 UTC
Update Date2016-02-11 01:24:56 UTC
HMDB IDHMDB12497
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Pyrroline
DescriptionPyrrolines, also known under the name dihydropyrroles, are three different heterocyclic organic chemical compounds which differ in the position of the double bond. Pyrrolines are formally derived from the aromate pyrrole by hydrogenation. 1-Pyrroline is a cyclic imine while 2-pyrroline and 3-pyrroline are cyclic amines.
Structure
Thumb
Synonyms
ValueSource
3,4-dihydro-2H-PyrroleChEBI
Delta(1)-PyrrolineChEBI
δ(1)-pyrrolineGenerator
Pyr1HMDB
Chemical FormulaC4H7N
Average Molecular Weight69.1051
Monoisotopic Molecular Weight69.057849229
IUPAC Name3,4-dihydro-2H-pyrrole
Traditional Name1-pyrroline
CAS Registry Number5724-81-2
SMILES
C1CC=NC1
InChI Identifier
InChI=1S/C4H7N/c1-2-4-5-3-1/h3H,1-2,4H2
InChI KeyInChIKey=ZVJHJDDKYZXRJI-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as pyrrolines. These 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
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Imine
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility9.06 mg/mLALOGPS
logP1.26ALOGPS
logP0.081ChemAxon
logS-0.88ALOGPS
pKa (Strongest Basic)8.68ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.36 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity21.57 m3·mol-1ChemAxon
Polarizability7.81 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9000000000-0c47bc7a9199326d01fbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-a1c78bae3bd974fde0a2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-494ae64feccb4d36fd19View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-9000000000-ec398e6d46e268379ae9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9000000000-85864233176e4306adb8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0uxr-9000000000-24c3a950aa94b8f301cbView in MoNA
Biological Properties
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationNot Available
PathwaysNot Available
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDFDB008292
KNApSAcK IDNot Available
Chemspider ID72096
KEGG Compound IDC15668
BioCyc IDDELTA1-PYRROLINE_2-CARBOXYLATE
BiGG IDNot Available
Wikipedia Link1-pyrroline
NuGOwiki LinkHMDB12497
Metagene LinkHMDB12497
METLIN IDNot Available
PubChem Compound79803
PDB IDNot Available
ChEBI ID19092
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available