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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2017-09-20 16:59:16 UTC
Update Date2019-10-04 15:56:29 UTC
HMDB IDHMDB0144288
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-[(dimethylamino)methyl]-4-hydroxy-1,2-diphenylbutan-2-yl propanoate
Description3-[(dimethylamino)methyl]-4-hydroxy-1,2-diphenylbutan-2-yl propanoate is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl propanoate. It is generated by cyp2b6, cyp2c8, cyp2c19, and cyp3a4 enzymes via a hydroxylation-of-terminal-methyl reaction. This hydroxylation-of-terminal-methyl occurs in humans.
Structure
Data?1563877789
Synonyms
ValueSource
3-[(dimethylamino)Methyl]-4-hydroxy-1,2-diphenylbutan-2-yl propanoic acidGenerator
Chemical FormulaC22H29NO3
Average Molecular Weight355.478
Monoisotopic Molecular Weight355.214743798
IUPAC Name3-[(dimethylamino)methyl]-4-hydroxy-1,2-diphenylbutan-2-yl propanoate
Traditional Name3-[(dimethylamino)methyl]-4-hydroxy-1,2-diphenylbutan-2-yl propanoate
CAS Registry NumberNot Available
SMILES
CCC(=O)OC(CC1=CC=CC=C1)(C(CO)CN(C)C)C1=CC=CC=C1
InChI Identifier
InChI=1S/C22H29NO3/c1-4-21(25)26-22(19-13-9-6-10-14-19,20(17-24)16-23(2)3)15-18-11-7-5-8-12-18/h5-14,20,24H,4,15-17H2,1-3H3
InChI KeyWMSJKBQWZXATTL-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassStilbenes
Sub ClassNot Available
Direct ParentStilbenes
Alternative Parents
Substituents
  • Stilbene
  • Phenylbutylamine
  • Benzyloxycarbonyl
  • Aralkylamine
  • Monocyclic benzene moiety
  • Benzenoid
  • 1,3-aminoalcohol
  • Amino acid or derivatives
  • Tertiary aliphatic amine
  • Tertiary amine
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxygen compound
  • Primary alcohol
  • Carbonyl group
  • Organic nitrogen compound
  • Organopnictogen compound
  • Alcohol
  • Amine
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

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
logP3.46ALOGPS
logP3.73ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)15.33ChemAxon
pKa (Strongest Basic)8.99ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area49.77 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity104.45 m³·mol⁻¹ChemAxon
Polarizability39.54 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0a4l-9311000000-14b55ab50259919aa11cJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4l-9210000000-8573f6f4e11a235681aeJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-3029000000-2a31e867d20f24096c1fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a5i-7193000000-9b16eacf382fdb3c1814JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-8390000000-54f561d6aaf746048567JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-2029000000-9382c502d8b1e2da17a1JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fk9-4097000000-e16e7372f963a6aab7deJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-066r-6290000000-bc77979d234cc855ab51JSpectraViewer | MoNA
Biological Properties
Cellular LocationsNot Available
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
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
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
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Djoumbou Feunang, Yannick (2017). Cheminformatics Tools for Enabling Metabolomics, 2017 (PhD thesis). University of Alberta.