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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-04-06 16:21:21 UTC
Update Date2021-09-14 15:19:58 UTC
HMDB IDHMDB0012227
Secondary Accession Numbers
  • HMDB12227
Metabolite Identification
Common NameErythrohydrobupropion
DescriptionErythrohydrobupropion belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Erythrohydrobupropion has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make erythrohydrobupropion a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Erythrohydrobupropion.
Structure
Thumb
Synonyms
ValueSource
erythro-Hydrobupropion(active)ChEMBL, HMDB
ThreohydrobupropionHMDB, MeSH
HydrobupropionMeSH, HMDB
ErythrohydrobupropionMeSH, HMDB
Chemical FormulaC13H20ClNO
Average Molecular Weight241.757
Monoisotopic Molecular Weight241.123341974
IUPAC Name2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-ol
Traditional Name2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-ol
CAS Registry NumberNot Available
SMILES
CC(NC(C)(C)C)C(O)C1=CC(Cl)=CC=C1
InChI Identifier
InChI=1S/C13H20ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,12,15-16H,1-4H3
InChI KeyNDPTTXIBLSWNSF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropanes
Direct ParentPhenylpropanes
Alternative Parents
Substituents
  • Phenylpropane
  • Chlorobenzene
  • Aralkylamine
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • 1,2-aminoalcohol
  • Secondary alcohol
  • Secondary aliphatic amine
  • Secondary amine
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organooxygen compound
  • Aromatic alcohol
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Amine
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
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
Predicted Chromatographic Properties
Spectra
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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028871
KNApSAcK IDNot Available
Chemspider ID432
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available