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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-13 11:53:29 UTC
Update Date2019-07-23 06:35:22 UTC
HMDB IDHMDB0042020
Secondary Accession Numbers
  • HMDB42020
Metabolite Identification
Common NameTalinolol
DescriptionTalinolol, also known as talinolol acetate or cordanum, belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group. Talinolol is a very strong basic compound (based on its pKa). These are organic compounds containing the alkyl aryl ether functional group with formula R-O-R' , where R is an alkyl group and R' is an aryl group.
Structure
Data?1563863722
Synonyms
ValueSource
Talinolol monohydrochlorideHMDB
Talinolol oxalate (2:1)HMDB
Talinolol, (+-)-isomerHMDB
Talinolol acetateHMDB
Talinolol nitrateHMDB
CordanumHMDB
Talinolol mononitrateHMDB
Talinolol oxalateHMDB
Talinolol sulfate (2:1)HMDB
Talinolol tartrate (2:1), L-(+)-isomerHMDB
Talinolol tartrate, L-(+)-isomerHMDB
1-(4-Cyclohexylureidophenoxy)-2-hydroxy-3-tert-butylaminopropaneHMDB
Talinolol benzoateHMDB
Talinolol hydrochlorideHMDB
Talinolol monoacetateHMDB
Talinolol monosalicylateHMDB
Talinolol salicylateHMDB
Talinolol sulfateHMDB
Chemical FormulaC20H33N3O3
Average Molecular Weight363.4943
Monoisotopic Molecular Weight363.252191937
IUPAC NameN-{4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl}-N'-cyclohexylcarbamimidic acid
Traditional Name(+-)-talinolol
CAS Registry Number57460-41-0
SMILES
CC(C)(C)NCC(O)COC1=CC=C(NC(O)=NC2CCCCC2)C=C1
InChI Identifier
InChI=1S/C20H33N3O3/c1-20(2,3)21-13-17(24)14-26-18-11-9-16(10-12-18)23-19(25)22-15-7-5-4-6-8-15/h9-12,15,17,21,24H,4-8,13-14H2,1-3H3,(H2,22,23,25)
InChI KeyMXFWWQICDIZSOA-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassN-phenylureas
Direct ParentN-phenylureas
Alternative Parents
Substituents
  • N-phenylurea
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • 1,2-aminoalcohol
  • Urea
  • Secondary alcohol
  • Carbonic acid derivative
  • Secondary aliphatic amine
  • Ether
  • Secondary amine
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Amine
  • Organic oxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Role

Industrial application:

Biological role:

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
Water Solubility0.059 g/LALOGPS
logP3.29ALOGPS
logP2.3ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)8.62ChemAxon
pKa (Strongest Basic)9.79ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area86.11 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity104.99 m³·mol⁻¹ChemAxon
Polarizability42.25 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05ai-8392000000-83257417c492bcc02837Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0006-7113900000-a6077c88de0d3e3bdd61Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03ds-7359000000-fa4e7f40cdd9d31c529dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0012-9331000000-ff64a5bb6dd4e7c4e45fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05g1-9100000000-4ff309b0d87ee718cd03Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03ej-6395000000-c1e8876010d999b8c42aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0532-8980000000-87c16685681ca293ab78Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052b-9800000000-e511492383e670cf941fSpectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
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 IDDB11770
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID62014
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTalinolol
METLIN IDNot Available
PubChem Compound68770
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available