Record Information
Version1.0
Creation date2010-04-08 22:09:58 UTC
Update date2019-11-26 03:06:05 UTC
Primary IDFDB012053
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namebeta-O-Methylynephrine
Descriptionbeta-O-Methylynephrine belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene). beta-O-Methylynephrine is a very strong basic compound (based on its pKa). beta-O-Methylynephrine has been detected, but not quantified in, citrus. This could make beta-O-methylynephrine a potential biomarker for the consumption of these foods.
CAS Number60094-92-0
Structure
Thumb
Synonyms
SynonymSource
b-O-MethylynephrineGenerator
Β-O-methylynephrineGenerator
b-O-MethylsynephrineHMDB
Predicted Properties
PropertyValueSource
Water Solubility4.47 g/LALOGPS
logP0.76ALOGPS
logP0.63ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)9.72ChemAxon
pKa (Strongest Basic)9.1ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area41.49 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity52 m³·mol⁻¹ChemAxon
Polarizability20.03 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H15NO2
IUPAC name4-[1-methoxy-2-(methylamino)ethyl]phenol
InChI IdentifierInChI=1S/C10H15NO2/c1-11-7-10(13-2)8-3-5-9(12)6-4-8/h3-6,10-12H,7H2,1-2H3
InChI KeyLVZUJPSBCGHXGZ-UHFFFAOYSA-N
Isomeric SMILESCNCC(OC)C1=CC=C(O)C=C1
Average Molecular Weight181.2316
Monoisotopic Molecular Weight181.110278729
Classification
Description belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzylethers
Direct ParentBenzylethers
Alternative Parents
Substituents
  • Benzylether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Aralkylamine
  • Dialkyl ether
  • Secondary aliphatic amine
  • Ether
  • Secondary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Amine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 66.27%; H 8.34%; N 7.73%; O 17.66%DFC
Melting PointMp 182-184° (175-176°) (as hydrochloride)DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4u-5900000000-049b03d7d0b9fef91b26JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00g3-9560000000-e2dd7f1975c16e7f1d7fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-4274d6bf6b0ca0f75e78JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ue9-0900000000-0d4823ab6e7dd76872c5JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0abl-5900000000-e3faae0a31d765f6e023JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-1900000000-f09b2c9ce46ad8550d09JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f89-1900000000-dc0494606a6f31f8af94JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9600000000-f6002eb516ca093325a4JSpectraViewer
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID46856263
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33868
CRC / DFC (Dictionary of Food Compounds) IDBZZ90-X:HCV56-G
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference