Showing Compound Card for 1-Methylpyrrolinium (CDB005289)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraProtein targetPathwaysConcentrationsLinksReferencesenzymes (2) Show 4 proteinsXML
Record Information
Version1.0
Created at2020-04-17 19:28:15 UTC
Updated at2020-11-18 16:39:40 UTC
CannabisDB IDCDB005289
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name1-Methylpyrrolinium
Description1-Methylpyrrolinium 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. 1-Methylpyrrolinium is possibly neutral. 1-Methylpyrrolinium exists in all living organisms, ranging from bacteria to humans. These are compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms. 1-Methylpyrrolinium is expected to be in Cannabis as all living plants are known to produce and metabolize it.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Methyl-Delta(1)-pyrroliniumChEBI
N-MethylpyrroliniumChEBI
1-Methyl-δ(1)-pyrroliniumGenerator
1-Methyl-delta(1)-pyrrolinium chlorideHMDB
1-Methyl-delta(1)-pyrrolinium, 2-(14)C-labeledHMDB
Chemical FormulaC5H10N
Average Molecular Weight84.14
Monoisotopic Molecular Weight84.0813
IUPAC Name1-methyl-3,4-dihydro-2H-pyrrol-1-ium
Traditional NameN-methylpyrrolinium
CAS Registry NumberNot Available
SMILES
C[N+]1=CCCC1
InChI Identifier
InChI=1S/C5H10N/c1-6-4-2-3-5-6/h4H,2-3,5H2,1H3/q+1
InChI KeyFDWZAOGDOVQOLD-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
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organic cation
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2.4ALOGPS
logP-3.4ChemAxon
logS-2.8ALOGPS
Physiological Charge1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area3.01 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity37.68 m³·mol⁻¹ChemAxon
Polarizability10.24 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS1-Methylpyrrolinium, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-005c-9000000000-6564857ad4e69001c648Spectrum
Predicted GC-MS1-Methylpyrrolinium, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9000000000-9f136932945c961ad6ed2017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-67d69f2c836d2b28a69b2017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-1c0479caf321f8ed66712017-10-06View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
Enzymes
Protein NameGene NameLocusUniprot IDDetails
Membrane primary amine oxidaseAOC317q21Q16853 details
Retina-specific copper amine oxidaseAOC217q21O75106 details
TransportersNot Available
Metal Bindings
Protein NameGene NameLocusUniprot IDDetails
Membrane primary amine oxidaseAOC317q21Q16853 details
Retina-specific copper amine oxidaseAOC217q21O75106 details
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0060253
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00034612
Chemspider IDNot Available
KEGG Compound IDC06178
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound440932
PDB IDNot Available
ChEBI ID27435
References
General ReferencesNot Available

Enzymes

Enzyme Details
1. Membrane primary amine oxidase
General function:
Involved in copper ion binding
Specific function:
Cell adhesion protein that participates in lymphocyte recirculation by mediating the binding of lymphocytes to peripheral lymph node vascular endothelial cells in an L-selectin-independent fashion. Has a monoamine oxidase activity. May play a role in adipogenesis.
Gene Name:
AOC3
Uniprot ID:
Q16853
Molecular weight:
84621.27
Enzyme Details
2. Retina-specific copper amine oxidase
General function:
Involved in copper ion binding
Specific function:
Has a monoamine oxidase activity with substrate specificity for 2-phenylethylamine and tryptamine. May play a role in adipogenesis. May be a critical modulator of signal transmission in retina.
Gene Name:
AOC2
Uniprot ID:
O75106
Molecular weight:
80515.11