Record Information
Version1.0
Creation date2010-04-08 22:10:32 UTC
Update date2019-11-26 03:07:59 UTC
Primary IDFDB013108
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameLansamide 4
DescriptionLansamide 4 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. Lansamide 4 has been detected, but not quantified in, fruits. This could make lansamide 4 a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Lansamide 4.
CAS Number211505-00-9
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.4 g/LALOGPS
logP2.04ALOGPS
logP2.38ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)12.8ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area49.77 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity88.22 m³·mol⁻¹ChemAxon
Polarizability33.59 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC19H21NO3
IUPAC name3-hydroxy-6-methoxy-1-methyl-4,5-diphenylpiperidin-2-one
InChI IdentifierInChI=1S/C19H21NO3/c1-20-18(22)17(21)15(13-9-5-3-6-10-13)16(19(20)23-2)14-11-7-4-8-12-14/h3-12,15-17,19,21H,1-2H3
InChI KeyHGOXSQCBJLZRJO-UHFFFAOYSA-N
Isomeric SMILESCOC1C(C(C(O)C(=O)N1C)C1=CC=CC=C1)C1=CC=CC=C1
Average Molecular Weight311.3749
Monoisotopic Molecular Weight311.152143543
Classification
Description 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
  • Phenylpiperidine
  • Delta-lactam
  • Piperidinone
  • Monocyclic benzene moiety
  • Benzenoid
  • Piperidine
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Lactam
  • Secondary alcohol
  • Azacycle
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSLansamide 4, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001l-1930000000-0cff559141d8524d92a9Spectrum
Predicted GC-MSLansamide 4, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0036-3951000000-3b0aae81bc235033ace2Spectrum
Predicted GC-MSLansamide 4, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0039000000-983af54750d2fcf9c95e2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dl-4195000000-c38b92a5091845a79d782016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9310000000-af961ee1346a36f0c4382016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-ff5ecec3f5761d8319602016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-2896000000-456f8e4c4de50ea8600a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9210000000-270a81024d3cf12d2d3b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-9bf675b2e28db05b0d3b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0169000000-8d2ea231d305ff6c5b282021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-3932000000-a450800a70d9514c2d6d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0039000000-5f9b875c4e3d4c439a922021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03e9-0395000000-db8e75418eb8c7e984a52021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f8c-3920000000-be8953720c9fc6f42b022021-09-22View Spectrum
NMRNot Available
ChemSpider ID8694499
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID10519101
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34592
CRC / DFC (Dictionary of Food Compounds) IDHON52-U:HOQ72-P
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
Processing...
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