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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 21:08:30 UTC
Update Date2022-09-22 18:35:15 UTC
HMDB IDHMDB0341430
Secondary Accession NumbersNone
Metabolite Identification
Common NameJenamidine B
Description
Structure
Thumb
SynonymsNot Available
Chemical FormulaC13H18N2O4
Average Molecular Weight266.297
Monoisotopic Molecular Weight266.126657068
IUPAC NameN-(7a-hydroxy-1-oxo-5,6,7,7a-tetrahydro-1H-pyrrolizin-3-yl)-4-hydroxy-2-methylpent-2-enamide
Traditional NameN-(7a-hydroxy-1-oxo-6,7-dihydro-5H-pyrrolizin-3-yl)-4-hydroxy-2-methylpent-2-enamide
CAS Registry NumberNot Available
SMILES
CC(O)C=C(C)C(=O)NC1=CC(=O)C2(O)CCCN12
InChI Identifier
InChI=1S/C13H18N2O4/c1-8(6-9(2)16)12(18)14-11-7-10(17)13(19)4-3-5-15(11)13/h6-7,9,16,19H,3-5H2,1-2H3,(H,14,18)
InChI KeyNYTQGZMVBWBCMT-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Not AvailableNot 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
logP0.64ChemAxon
pKa (Strongest Acidic)11.42ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area89.87 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity80.18 m³·mol⁻¹ChemAxon
Polarizability27.7 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
External LinksNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Meister I, Zhang P, Sinha A, Skold CM, Wheelock AM, Izumi T, Chaleckis R, Wheelock CE: High-Precision Automated Workflow for Urinary Untargeted Metabolomic Epidemiology. Anal Chem. 2021 Mar 30;93(12):5248-5258. doi: 10.1021/acs.analchem.1c00203. Epub 2021 Mar 19. [PubMed:33739820 ]